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 1k8a_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 0.000 174.701 174.700 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 1.529 121.933 120.400 0.007 0.000 2.402 2 D HA 0.361 5.001 4.640 -0.000 0.000 0.252 2 D C 0.252 176.573 176.300 0.034 0.000 1.294 2 D CA -0.710 53.301 54.000 0.018 0.000 0.948 2 D CB 0.871 41.678 40.800 0.012 0.000 1.202 2 D HN 0.615 nan 8.370 nan 0.000 0.561 3 L N 2.533 123.795 121.223 0.066 0.000 2.741 3 L HA 0.103 4.443 4.340 -0.000 0.000 0.237 3 L C 2.005 178.973 176.870 0.163 0.000 1.178 3 L CA -0.125 54.793 54.840 0.129 0.000 0.973 3 L CB -0.105 42.088 42.059 0.224 0.000 1.255 3 L HN 0.245 nan 8.230 nan 0.000 0.498 4 S N 0.537 116.287 115.700 0.082 0.000 2.368 4 S HA -0.207 4.263 4.470 -0.000 0.000 0.225 4 S C 2.247 176.887 174.600 0.066 0.000 1.030 4 S CA 0.974 59.207 58.200 0.055 0.000 0.999 4 S CB -0.239 62.976 63.200 0.024 0.000 0.844 4 S HN 0.430 nan 8.310 nan 0.000 0.459 5 A N 1.891 124.748 122.820 0.063 0.000 1.877 5 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 5 A C 2.328 179.963 177.584 0.086 0.000 1.186 5 A CA 1.836 53.906 52.037 0.055 0.000 0.620 5 A CB -1.009 18.013 19.000 0.037 0.000 0.822 5 A HN 0.499 nan 8.150 nan 0.000 0.443 6 Q N -0.011 119.861 119.800 0.121 0.000 2.096 6 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 6 Q C 2.107 178.305 176.000 0.330 0.000 0.982 6 Q CA 1.715 57.620 55.803 0.170 0.000 0.850 6 Q CB -0.188 28.610 28.738 0.100 0.000 0.901 6 Q HN 0.451 nan 8.270 nan 0.000 0.422 7 K N 0.322 120.918 120.400 0.327 0.000 2.032 7 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 7 K C 2.032 178.676 176.600 0.074 0.000 1.048 7 K CA 1.414 57.765 56.287 0.108 0.000 0.927 7 K CB -0.330 32.118 32.500 -0.087 0.000 0.712 7 K HN 0.214 nan 8.250 nan 0.000 0.441 8 R N 0.904 121.442 120.500 0.064 0.000 2.096 8 R HA -0.078 4.262 4.340 -0.000 0.000 0.235 8 R C 2.414 178.749 176.300 0.059 0.000 1.127 8 R CA 1.049 57.175 56.100 0.043 0.000 0.968 8 R CB -0.179 30.141 30.300 0.033 0.000 0.861 8 R HN 0.101 nan 8.270 nan 0.000 0.440 9 L N 0.128 121.400 121.223 0.082 0.000 2.027 9 L HA -0.075 4.265 4.340 -0.000 0.000 0.206 9 L C 2.784 179.709 176.870 0.091 0.000 1.074 9 L CA 1.186 56.070 54.840 0.073 0.000 0.745 9 L CB -0.645 41.452 42.059 0.064 0.000 0.898 9 L HN 0.301 nan 8.230 nan 0.000 0.433 10 A N 0.380 123.291 122.820 0.152 0.000 1.892 10 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 10 A C 2.541 180.193 177.584 0.113 0.000 1.188 10 A CA 2.129 54.273 52.037 0.180 0.000 0.631 10 A CB -0.905 18.316 19.000 0.369 0.000 0.822 10 A HN 0.421 nan 8.150 nan 0.000 0.447 11 A N -0.449 122.418 122.820 0.078 0.000 1.940 11 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 11 A C 1.850 179.458 177.584 0.041 0.000 1.176 11 A CA 2.381 54.443 52.037 0.043 0.000 0.631 11 A CB -0.745 18.265 19.000 0.017 0.000 0.814 11 A HN 0.634 nan 8.150 nan 0.000 0.446 12 D N -1.381 119.044 120.400 0.042 0.000 2.137 12 D HA -0.083 4.557 4.640 -0.000 0.000 0.202 12 D C 1.793 178.115 176.300 0.036 0.000 0.970 12 D CA 1.162 55.182 54.000 0.033 0.000 0.837 12 D CB -0.036 40.782 40.800 0.030 0.000 0.981 12 D HN 0.106 nan 8.370 nan 0.000 0.475 13 V N 0.222 120.163 119.914 0.045 0.000 2.307 13 V HA -0.128 3.992 4.120 -0.000 0.000 0.245 13 V C 2.045 178.165 176.094 0.044 0.000 1.045 13 V CA 1.430 63.756 62.300 0.043 0.000 1.024 13 V CB -0.314 31.538 31.823 0.048 0.000 0.651 13 V HN 0.309 nan 8.190 nan 0.000 0.449 14 L N 0.013 121.269 121.223 0.055 0.000 2.552 14 L HA 0.098 4.438 4.340 -0.000 0.000 0.227 14 L C 1.081 177.973 176.870 0.038 0.000 1.146 14 L CA 0.983 55.855 54.840 0.052 0.000 0.858 14 L CB -0.454 41.647 42.059 0.070 0.000 0.969 14 L HN 0.432 nan 8.230 nan 0.000 0.451 15 D N 1.049 121.469 120.400 0.033 0.000 2.697 15 D HA -0.161 4.479 4.640 -0.000 0.000 0.238 15 D C -0.867 175.446 176.300 0.022 0.000 1.152 15 D CA 0.315 54.329 54.000 0.025 0.000 0.666 15 D CB -0.573 40.239 40.800 0.020 0.000 1.037 15 D HN 0.026 nan 8.370 nan 0.000 0.423 16 V N -0.615 119.313 119.914 0.024 0.000 3.159 16 V HA 0.712 4.832 4.120 -0.000 0.000 0.308 16 V C 1.196 177.297 176.094 0.012 0.000 1.190 16 V CA -0.611 61.700 62.300 0.019 0.000 1.037 16 V CB 2.041 33.879 31.823 0.024 0.000 1.060 16 V HN 0.277 nan 8.190 nan 0.000 0.437 17 G N 0.665 109.469 108.800 0.006 0.000 2.380 17 G HA2 0.188 4.148 3.960 -0.000 0.000 0.242 17 G HA3 0.188 4.148 3.960 -0.000 0.000 0.242 17 G C 0.645 175.539 174.900 -0.010 0.000 1.298 17 G CA -0.101 44.998 45.100 -0.001 0.000 0.878 17 G HN 0.865 nan 8.290 nan 0.000 0.542 18 K N 1.675 122.064 120.400 -0.018 0.000 2.127 18 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 18 K C 1.951 178.515 176.600 -0.061 0.000 1.047 18 K CA 1.566 57.828 56.287 -0.042 0.000 0.927 18 K CB -0.022 32.454 32.500 -0.041 0.000 0.716 18 K HN 0.476 nan 8.250 nan 0.000 0.450 19 N N 0.793 119.469 118.700 -0.040 0.000 2.520 19 N HA -0.109 4.631 4.740 -0.000 0.000 0.185 19 N C 1.216 176.712 175.510 -0.024 0.000 1.068 19 N CA 0.822 53.850 53.050 -0.037 0.000 0.911 19 N CB 0.088 38.562 38.487 -0.022 0.000 0.961 19 N HN 0.280 nan 8.380 nan 0.000 0.446 20 R N 0.515 121.006 120.500 -0.015 0.000 2.334 20 R HA 0.096 4.436 4.340 -0.000 0.000 0.212 20 R C 0.522 176.838 176.300 0.028 0.000 0.897 20 R CA -0.090 56.016 56.100 0.009 0.000 1.056 20 R CB 0.473 30.779 30.300 0.011 0.000 1.046 20 R HN 0.011 nan 8.270 nan 0.000 0.513 21 V N -1.195 118.708 119.914 -0.018 0.000 2.614 21 V HA 0.235 4.355 4.120 -0.000 0.000 0.291 21 V C -0.660 175.417 176.094 -0.027 0.000 1.049 21 V CA -0.886 61.404 62.300 -0.017 0.000 1.038 21 V CB 0.759 32.505 31.823 -0.129 0.000 0.980 21 V HN 0.234 nan 8.190 nan 0.000 0.481 22 W N 5.987 127.240 121.300 -0.078 0.000 2.587 22 W HA 0.764 5.424 4.660 0.000 0.000 0.324 22 W C -1.656 174.994 176.519 0.217 0.000 1.040 22 W CA -1.231 56.104 57.345 -0.018 0.000 1.222 22 W CB 1.800 31.278 29.460 0.031 0.000 1.381 22 W HN 0.524 nan 8.180 nan 0.000 0.483 23 F N 5.434 125.029 119.950 -0.591 0.000 2.458 23 F HA 0.234 4.761 4.527 -0.000 0.000 0.336 23 F C 0.571 175.592 175.800 -1.299 0.000 1.114 23 F CA -1.854 55.765 58.000 -0.635 0.000 0.987 23 F CB 1.105 39.902 39.000 -0.339 0.000 1.130 23 F HN 0.319 nan 8.300 nan 0.000 0.458 24 N N 4.977 123.068 118.700 -1.014 0.000 2.440 24 N HA 0.050 4.790 4.740 -0.000 0.000 0.265 24 N C -1.879 173.370 175.510 -0.434 0.000 1.239 24 N CA -0.978 51.504 53.050 -0.947 0.000 0.909 24 N CB 1.394 39.710 38.487 -0.285 0.000 1.066 24 N HN 0.200 nan 8.380 nan 0.000 0.474 25 P HA -0.072 nan 4.420 nan 0.000 0.221 25 P C 0.151 177.399 177.300 -0.086 0.000 1.145 25 P CA 1.230 64.239 63.100 -0.151 0.000 0.795 25 P CB 0.282 31.936 31.700 -0.078 0.000 0.775 26 E N -0.796 119.365 120.200 -0.065 0.000 2.478 26 E HA 0.051 4.401 4.350 -0.000 0.000 0.194 26 E C 0.918 177.490 176.600 -0.047 0.000 1.045 26 E CA 0.229 56.609 56.400 -0.033 0.000 0.868 26 E CB 0.003 29.704 29.700 0.002 0.000 0.885 26 E HN 0.294 nan 8.360 nan 0.000 0.505 27 R N 0.640 121.090 120.500 -0.083 0.000 2.700 27 R HA 0.175 4.515 4.340 -0.000 0.000 0.399 27 R C 0.969 177.196 176.300 -0.121 0.000 1.115 27 R CA -0.054 55.991 56.100 -0.092 0.000 1.058 27 R CB 0.388 30.632 30.300 -0.094 0.000 1.389 27 R HN 0.147 nan 8.270 nan 0.000 0.582 28 Q N 0.224 119.964 119.800 -0.100 0.000 2.084 28 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 28 Q C 2.106 178.054 176.000 -0.086 0.000 0.978 28 Q CA 1.759 57.506 55.803 -0.093 0.000 0.844 28 Q CB -0.090 28.615 28.738 -0.056 0.000 0.898 28 Q HN 0.476 nan 8.270 nan 0.000 0.426 29 G N 1.675 110.436 108.800 -0.066 0.000 2.476 29 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.218 29 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.218 29 G C 1.027 175.887 174.900 -0.068 0.000 1.164 29 G CA 1.297 46.364 45.100 -0.055 0.000 0.768 29 G HN 0.265 nan 8.290 nan 0.000 0.560 30 D N 0.477 120.830 120.400 -0.079 0.000 2.117 30 D HA -0.041 4.599 4.640 -0.000 0.000 0.198 30 D C 2.610 178.837 176.300 -0.121 0.000 0.982 30 D CA 0.535 54.484 54.000 -0.086 0.000 0.828 30 D CB -0.066 40.686 40.800 -0.080 0.000 0.967 30 D HN 0.373 nan 8.370 nan 0.000 0.464 31 I N 1.472 121.936 120.570 -0.176 0.000 2.315 31 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 31 I C 2.596 178.600 176.117 -0.189 0.000 1.117 31 I CA 0.638 61.778 61.300 -0.267 0.000 1.404 31 I CB -0.235 37.481 38.000 -0.474 0.000 1.071 31 I HN -0.103 nan 8.210 nan 0.000 0.419 32 A N 0.728 123.471 122.820 -0.128 0.000 1.917 32 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 32 A C 1.914 179.460 177.584 -0.064 0.000 1.182 32 A CA 2.166 54.158 52.037 -0.076 0.000 0.633 32 A CB -0.590 18.378 19.000 -0.053 0.000 0.819 32 A HN 0.374 nan 8.150 nan 0.000 0.448 33 D N 0.160 120.520 120.400 -0.067 0.000 2.312 33 D HA 0.125 4.765 4.640 -0.000 0.000 0.211 33 D C 1.010 177.278 176.300 -0.054 0.000 0.964 33 D CA 0.934 54.904 54.000 -0.051 0.000 0.877 33 D CB -0.421 40.352 40.800 -0.046 0.000 0.924 33 D HN 0.438 nan 8.370 nan 0.000 0.515 34 A N 1.035 123.810 122.820 -0.076 0.000 2.522 34 A HA 0.093 4.413 4.320 -0.000 0.000 0.256 34 A C 1.018 178.574 177.584 -0.046 0.000 1.086 34 A CA 0.141 52.135 52.037 -0.071 0.000 0.763 34 A CB 0.118 19.052 19.000 -0.110 0.000 1.024 34 A HN 0.028 nan 8.150 nan 0.000 0.502 35 I N 1.605 122.157 120.570 -0.030 0.000 4.124 35 I HA 0.041 4.211 4.170 -0.000 0.000 0.311 35 I C 1.415 177.526 176.117 -0.010 0.000 1.259 35 I CA 1.421 62.711 61.300 -0.017 0.000 1.315 35 I CB -0.516 37.475 38.000 -0.014 0.000 1.223 35 I HN 0.731 nan 8.210 nan 0.000 0.441 36 T N -1.996 112.552 114.554 -0.011 0.000 2.952 36 T HA 0.430 4.780 4.350 -0.000 0.000 0.286 36 T C 1.074 175.773 174.700 -0.002 0.000 1.024 36 T CA -0.502 61.595 62.100 -0.004 0.000 1.029 36 T CB 2.276 71.141 68.868 -0.005 0.000 1.094 36 T HN -0.037 nan 8.240 nan 0.000 0.515 37 R N 0.082 120.585 120.500 0.005 0.000 2.120 37 R HA -0.070 4.270 4.340 -0.000 0.000 0.234 37 R C 2.265 178.569 176.300 0.006 0.000 1.123 37 R CA 1.500 57.606 56.100 0.010 0.000 0.975 37 R CB -0.308 30.000 30.300 0.014 0.000 0.866 37 R HN 0.778 nan 8.270 nan 0.000 0.446 38 E N 0.859 121.061 120.200 0.002 0.000 2.077 38 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 38 E C 1.151 177.748 176.600 -0.005 0.000 0.989 38 E CA 1.531 57.931 56.400 0.000 0.000 0.800 38 E CB -0.102 29.597 29.700 -0.001 0.000 0.746 38 E HN 0.181 nan 8.360 nan 0.000 0.452 39 D N -0.641 119.752 120.400 -0.012 0.000 2.178 39 D HA -0.124 4.516 4.640 -0.000 0.000 0.201 39 D C 1.894 178.175 176.300 -0.031 0.000 0.980 39 D CA 0.935 54.921 54.000 -0.023 0.000 0.842 39 D CB -0.078 40.704 40.800 -0.031 0.000 0.948 39 D HN 0.127 nan 8.370 nan 0.000 0.472 40 V N 1.093 120.994 119.914 -0.021 0.000 2.283 40 V HA -0.191 3.929 4.120 -0.000 0.000 0.243 40 V C 2.413 178.506 176.094 -0.001 0.000 1.039 40 V CA 1.408 63.697 62.300 -0.019 0.000 1.016 40 V CB -0.346 31.483 31.823 0.009 0.000 0.650 40 V HN 0.139 nan 8.190 nan 0.000 0.449 41 R N 0.072 120.578 120.500 0.009 0.000 2.117 41 R HA -0.248 4.092 4.340 -0.000 0.000 0.243 41 R C 2.295 178.602 176.300 0.011 0.000 1.143 41 R CA 1.873 57.983 56.100 0.017 0.000 0.968 41 R CB -0.406 29.903 30.300 0.015 0.000 0.863 41 R HN 0.644 nan 8.270 nan 0.000 0.444 42 E N 1.210 121.410 120.200 -0.000 0.000 2.051 42 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 42 E C 1.925 178.523 176.600 -0.005 0.000 0.991 42 E CA 0.894 57.292 56.400 -0.003 0.000 0.799 42 E CB 0.025 29.718 29.700 -0.011 0.000 0.748 42 E HN 0.294 nan 8.360 nan 0.000 0.449 43 L N 0.255 121.466 121.223 -0.019 0.000 2.376 43 L HA -0.106 4.234 4.340 -0.000 0.000 0.219 43 L C 2.273 179.148 176.870 0.009 0.000 1.133 43 L CA 0.126 54.950 54.840 -0.028 0.000 0.816 43 L CB 0.044 42.051 42.059 -0.086 0.000 0.933 43 L HN 0.110 nan 8.230 nan 0.000 0.449 44 V N -0.487 119.442 119.914 0.025 0.000 2.379 44 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 44 V C 1.866 177.991 176.094 0.052 0.000 1.044 44 V CA 1.637 63.972 62.300 0.057 0.000 1.036 44 V CB -0.331 31.527 31.823 0.058 0.000 0.664 44 V HN 0.422 nan 8.190 nan 0.000 0.453 45 D N -0.035 120.385 120.400 0.034 0.000 2.310 45 D HA -0.127 4.513 4.640 -0.000 0.000 0.212 45 D C 1.797 178.115 176.300 0.030 0.000 0.965 45 D CA 0.845 54.862 54.000 0.028 0.000 0.879 45 D CB -0.016 40.795 40.800 0.019 0.000 0.921 45 D HN 0.561 nan 8.370 nan 0.000 0.510 46 E N -0.475 119.745 120.200 0.032 0.000 2.474 46 E HA 0.210 4.560 4.350 -0.000 0.000 0.195 46 E C 1.174 177.810 176.600 0.060 0.000 1.039 46 E CA 0.076 56.497 56.400 0.035 0.000 0.881 46 E CB 0.487 30.200 29.700 0.022 0.000 0.970 46 E HN 0.185 nan 8.360 nan 0.000 0.486 47 G N 1.251 110.098 108.800 0.078 0.000 2.166 47 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.260 47 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.260 47 G C 1.032 176.063 174.900 0.218 0.000 0.986 47 G CA 0.491 45.665 45.100 0.124 0.000 0.683 47 G HN 0.437 nan 8.290 nan 0.000 0.527 48 A N -0.905 122.009 122.820 0.156 0.000 2.014 48 A HA 0.529 4.849 4.320 -0.000 0.000 0.218 48 A C 1.148 178.842 177.584 0.183 0.000 1.163 48 A CA 1.207 53.326 52.037 0.137 0.000 0.652 48 A CB 0.113 19.114 19.000 0.001 0.000 0.808 48 A HN 0.776 nan 8.150 nan 0.000 0.449 49 I N 0.116 120.813 120.570 0.211 0.000 2.418 49 I HA 0.334 4.504 4.170 -0.000 0.000 0.287 49 I C -0.718 175.610 176.117 0.352 0.000 1.008 49 I CA -0.333 61.157 61.300 0.317 0.000 1.104 49 I CB 1.721 39.834 38.000 0.187 0.000 1.264 49 I HN 0.315 nan 8.210 nan 0.000 0.438 50 Q N 4.025 124.107 119.800 0.470 0.000 2.544 50 Q HA 0.808 5.148 4.340 -0.000 0.000 0.291 50 Q C -1.151 174.987 176.000 0.230 0.000 1.068 50 Q CA -1.066 54.904 55.803 0.279 0.000 0.785 50 Q CB 2.887 31.726 28.738 0.169 0.000 1.481 50 Q HN 0.719 nan 8.270 nan 0.000 0.430 51 A N 1.294 124.182 122.820 0.113 0.000 2.303 51 A HA 0.544 4.864 4.320 -0.000 0.000 0.320 51 A C -0.764 176.836 177.584 0.027 0.000 1.192 51 A CA -0.519 51.566 52.037 0.079 0.000 0.821 51 A CB 0.841 19.875 19.000 0.057 0.000 1.188 51 A HN 0.559 nan 8.150 nan 0.000 0.492 52 K N 1.186 121.601 120.400 0.026 0.000 2.230 52 K HA 0.191 4.511 4.320 -0.000 0.000 0.253 52 K C -0.474 176.117 176.600 -0.015 0.000 1.008 52 K CA 0.152 56.429 56.287 -0.016 0.000 0.910 52 K CB 0.364 32.865 32.500 0.002 0.000 0.994 52 K HN 0.714 nan 8.250 nan 0.000 0.495 53 D N 1.951 122.335 120.400 -0.027 0.000 2.210 53 D HA 0.078 4.718 4.640 -0.000 0.000 0.249 53 D C -0.507 175.785 176.300 -0.013 0.000 1.062 53 D CA -0.267 53.721 54.000 -0.020 0.000 0.891 53 D CB 1.151 41.935 40.800 -0.027 0.000 1.186 53 D HN 0.378 nan 8.370 nan 0.000 0.432 54 K N 0.743 121.138 120.400 -0.008 0.000 2.249 54 K HA 0.295 4.615 4.320 -0.000 0.000 0.280 54 K C 0.282 176.878 176.600 -0.007 0.000 1.033 54 K CA -0.735 55.548 56.287 -0.005 0.000 0.946 54 K CB 1.468 33.967 32.500 -0.002 0.000 1.005 54 K HN 0.294 nan 8.250 nan 0.000 0.469 55 K N 0.563 120.960 120.400 -0.006 0.000 2.127 55 K HA 0.558 4.878 4.320 -0.000 0.000 0.240 55 K C -0.267 176.331 176.600 -0.004 0.000 1.024 55 K CA -0.938 55.346 56.287 -0.006 0.000 0.918 55 K CB 1.192 33.689 32.500 -0.006 0.000 1.108 55 K HN 0.719 nan 8.250 nan 0.000 0.485 56 G N 0.357 109.155 108.800 -0.004 0.000 2.659 56 G HA2 0.271 4.231 3.960 -0.000 0.000 0.296 56 G HA3 0.271 4.231 3.960 -0.000 0.000 0.296 56 G C -1.524 173.375 174.900 -0.003 0.000 1.369 56 G CA -1.007 44.091 45.100 -0.003 0.000 0.937 56 G HN 0.545 nan 8.290 nan 0.000 0.485 57 N N 0.469 119.168 118.700 -0.002 0.000 2.520 57 N HA 0.332 5.072 4.740 -0.000 0.000 0.273 57 N C 0.342 175.851 175.510 -0.001 0.000 1.155 57 N CA 0.003 53.052 53.050 -0.001 0.000 0.967 57 N CB 1.262 39.748 38.487 -0.000 0.000 1.092 57 N HN 0.320 nan 8.380 nan 0.000 0.457 58 S N 1.644 117.343 115.700 -0.001 0.000 2.533 58 S HA 0.120 4.590 4.470 -0.000 0.000 0.282 58 S C 1.196 175.796 174.600 -0.000 0.000 1.304 58 S CA -0.229 57.970 58.200 -0.001 0.000 1.063 58 S CB 0.662 63.861 63.200 -0.001 0.000 0.881 58 S HN 0.399 nan 8.310 nan 0.000 0.493 59 R N 2.044 122.544 120.500 -0.000 0.000 2.427 59 R HA 0.124 4.464 4.340 -0.000 0.000 0.262 59 R C 2.049 178.350 176.300 0.001 0.000 0.943 59 R CA -0.004 56.096 56.100 0.001 0.000 1.081 59 R CB -0.014 30.286 30.300 0.000 0.000 1.166 59 R HN 0.787 nan 8.270 nan 0.000 0.534 60 G N 1.662 110.463 108.800 0.001 0.000 2.459 60 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.217 60 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.217 60 G C 1.405 176.307 174.900 0.003 0.000 1.183 60 G CA 0.390 45.491 45.100 0.002 0.000 0.776 60 G HN 0.266 nan 8.290 nan 0.000 0.552 61 R N 0.647 121.149 120.500 0.003 0.000 2.148 61 R HA 0.137 4.477 4.340 -0.000 0.000 0.227 61 R C 2.876 179.179 176.300 0.006 0.000 1.103 61 R CA 0.898 57.001 56.100 0.005 0.000 0.983 61 R CB -0.306 29.997 30.300 0.004 0.000 0.874 61 R HN 0.358 nan 8.270 nan 0.000 0.451 62 A N 1.503 124.326 122.820 0.004 0.000 1.929 62 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 62 A C 2.094 179.681 177.584 0.005 0.000 1.176 62 A CA 0.924 52.963 52.037 0.005 0.000 0.628 62 A CB -0.222 18.780 19.000 0.003 0.000 0.816 62 A HN 0.180 nan 8.150 nan 0.000 0.444 63 R N -0.283 120.220 120.500 0.004 0.000 2.075 63 R HA -0.089 4.251 4.340 -0.000 0.000 0.232 63 R C 2.138 178.442 176.300 0.006 0.000 1.126 63 R CA 1.474 57.576 56.100 0.004 0.000 0.963 63 R CB -0.306 29.995 30.300 0.003 0.000 0.858 63 R HN 0.651 nan 8.270 nan 0.000 0.435 64 E N 0.291 120.496 120.200 0.008 0.000 2.058 64 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 64 E C 2.113 178.723 176.600 0.016 0.000 0.997 64 E CA 1.096 57.504 56.400 0.012 0.000 0.801 64 E CB -0.097 29.610 29.700 0.012 0.000 0.746 64 E HN 0.226 nan 8.360 nan 0.000 0.450 65 R N 1.056 121.565 120.500 0.015 0.000 2.073 65 R HA -0.205 4.135 4.340 -0.000 0.000 0.234 65 R C 2.294 178.603 176.300 0.015 0.000 1.134 65 R CA 1.713 57.824 56.100 0.018 0.000 0.952 65 R CB -0.067 30.242 30.300 0.014 0.000 0.850 65 R HN 0.180 nan 8.270 nan 0.000 0.433 66 Q N 0.150 119.956 119.800 0.009 0.000 2.112 66 Q HA -0.221 4.119 4.340 -0.000 0.000 0.206 66 Q C 2.086 178.086 176.000 0.001 0.000 0.987 66 Q CA 2.157 57.963 55.803 0.004 0.000 0.858 66 Q CB 0.021 28.760 28.738 0.002 0.000 0.905 66 Q HN 0.351 nan 8.270 nan 0.000 0.420 67 K N 0.192 120.594 120.400 0.003 0.000 2.001 67 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 67 K C 2.071 178.669 176.600 -0.005 0.000 1.048 67 K CA 0.898 57.184 56.287 -0.001 0.000 0.932 67 K CB 0.024 32.528 32.500 0.005 0.000 0.715 67 K HN 0.024 nan 8.250 nan 0.000 0.437 68 K N 0.929 121.340 120.400 0.018 0.000 2.044 68 K HA -0.166 4.154 4.320 -0.000 0.000 0.210 68 K C 2.076 178.676 176.600 0.002 0.000 1.049 68 K CA 1.467 57.780 56.287 0.043 0.000 0.927 68 K CB -0.273 32.278 32.500 0.086 0.000 0.713 68 K HN 0.195 nan 8.250 nan 0.000 0.443 69 R N 0.191 120.696 120.500 0.007 0.000 2.189 69 R HA 0.003 4.343 4.340 -0.000 0.000 0.218 69 R C 2.224 178.504 176.300 -0.032 0.000 1.074 69 R CA 0.849 56.946 56.100 -0.005 0.000 0.991 69 R CB -0.164 30.140 30.300 0.007 0.000 0.883 69 R HN 0.178 nan 8.270 nan 0.000 0.457 70 A N 1.317 124.114 122.820 -0.038 0.000 1.970 70 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 70 A C 1.967 179.506 177.584 -0.075 0.000 1.170 70 A CA 0.980 52.992 52.037 -0.043 0.000 0.645 70 A CB -0.042 18.940 19.000 -0.030 0.000 0.816 70 A HN 0.079 nan 8.150 nan 0.000 0.447 71 K N -0.656 119.674 120.400 -0.115 0.000 2.487 71 K HA 0.203 4.523 4.320 -0.000 0.000 0.192 71 K C 0.927 177.330 176.600 -0.328 0.000 1.027 71 K CA 1.132 57.301 56.287 -0.198 0.000 1.054 71 K CB -0.358 32.014 32.500 -0.213 0.000 0.824 71 K HN 0.784 nan 8.250 nan 0.000 0.510 72 G N -0.038 108.623 108.800 -0.232 0.000 2.176 72 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.232 72 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.232 72 G C -0.337 174.494 174.900 -0.114 0.000 0.986 72 G CA 0.207 45.196 45.100 -0.185 0.000 0.643 72 G HN 0.437 nan 8.290 nan 0.000 0.522 73 H N -0.039 119.033 119.070 0.002 0.000 2.517 73 H HA 0.588 5.144 4.556 -0.000 0.000 0.346 73 H C 1.193 176.522 175.328 0.002 0.000 1.222 73 H CA 0.334 56.384 56.048 0.002 0.000 1.314 73 H CB 0.434 30.197 29.762 0.002 0.000 1.609 73 H HN 0.409 nan 8.280 nan 0.000 0.571 74 Q N -0.126 119.765 119.800 0.153 0.000 2.478 74 Q HA -0.191 4.149 4.340 -0.000 0.000 0.286 74 Q C -0.416 175.615 176.000 0.051 0.000 1.299 74 Q CA 0.662 56.509 55.803 0.073 0.000 0.826 74 Q CB -1.158 27.618 28.738 0.063 0.000 1.199 74 Q HN 0.579 nan 8.270 nan 0.000 0.451 75 K N -0.613 119.818 120.400 0.051 0.000 2.895 75 K HA 0.215 4.535 4.320 -0.000 0.000 0.200 75 K C 0.517 177.135 176.600 0.030 0.000 1.133 75 K CA 0.211 56.519 56.287 0.034 0.000 1.060 75 K CB 1.211 33.729 32.500 0.030 0.000 0.735 75 K HN 0.279 nan 8.250 nan 0.000 0.451 76 G N 0.261 109.079 108.800 0.029 0.000 2.634 76 G HA2 0.263 4.223 3.960 -0.000 0.000 0.255 76 G HA3 0.263 4.223 3.960 -0.000 0.000 0.255 76 G C 1.129 176.038 174.900 0.016 0.000 1.205 76 G CA 0.075 45.188 45.100 0.022 0.000 0.884 76 G HN 0.165 nan 8.290 nan 0.000 0.549 77 A N -0.050 122.778 122.820 0.013 0.000 1.997 77 A HA -0.030 4.290 4.320 -0.000 0.000 0.221 77 A C 2.477 180.066 177.584 0.008 0.000 1.172 77 A CA 2.360 54.403 52.037 0.010 0.000 0.645 77 A CB -0.773 18.231 19.000 0.008 0.000 0.813 77 A HN 1.156 nan 8.150 nan 0.000 0.454 78 G N -1.926 106.879 108.800 0.008 0.000 2.744 78 G HA2 0.130 4.090 3.960 -0.000 0.000 0.211 78 G HA3 0.130 4.090 3.960 -0.000 0.000 0.211 78 G C 1.230 176.135 174.900 0.007 0.000 1.143 78 G CA 1.015 46.119 45.100 0.006 0.000 0.788 78 G HN 0.488 nan 8.290 nan 0.000 0.534 79 S N -0.535 115.171 115.700 0.010 0.000 2.559 79 S HA 0.257 4.727 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 -0.509 57.697 58.200 0.011 0.000 0.948 79 S CB 0.586 63.795 63.200 0.015 0.000 0.870 79 S HN 0.310 nan 8.310 nan 0.000 0.497 80 R N 0.945 121.450 120.500 0.010 0.000 2.368 80 R HA 0.445 4.785 4.340 -0.000 0.000 0.302 80 R C 0.419 176.723 176.300 0.007 0.000 1.002 80 R CA -0.299 55.806 56.100 0.009 0.000 0.929 80 R CB 0.804 31.110 30.300 0.009 0.000 1.073 80 R HN -0.116 nan 8.270 nan 0.000 0.464 81 K N 0.514 120.918 120.400 0.006 0.000 2.436 81 K HA 0.208 4.528 4.320 -0.000 0.000 0.198 81 K C 0.459 177.062 176.600 0.005 0.000 1.174 81 K CA 0.303 56.593 56.287 0.005 0.000 0.951 81 K CB 1.028 33.531 32.500 0.005 0.000 1.040 81 K HN 0.705 nan 8.250 nan 0.000 0.536 82 G N 0.571 109.374 108.800 0.005 0.000 2.437 82 G HA2 0.326 4.286 3.960 -0.000 0.000 0.319 82 G HA3 0.326 4.286 3.960 -0.000 0.000 0.319 82 G C -0.920 173.983 174.900 0.005 0.000 1.158 82 G CA -0.400 44.703 45.100 0.005 0.000 0.899 82 G HN 0.003 nan 8.290 nan 0.000 0.502 83 K N 0.150 120.552 120.400 0.004 0.000 2.336 83 K HA 0.371 4.691 4.320 -0.000 0.000 0.262 83 K C 1.544 178.147 176.600 0.005 0.000 0.992 83 K CA 0.666 56.956 56.287 0.004 0.000 0.927 83 K CB 0.732 33.233 32.500 0.002 0.000 0.956 83 K HN 0.422 nan 8.250 nan 0.000 0.495 84 A N 2.713 125.536 122.820 0.005 0.000 1.869 84 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 84 A C 2.101 179.690 177.584 0.008 0.000 1.203 84 A CA 2.376 54.418 52.037 0.007 0.000 0.638 84 A CB -1.704 17.300 19.000 0.007 0.000 0.831 84 A HN 0.902 nan 8.150 nan 0.000 0.450 85 G N -1.159 107.645 108.800 0.007 0.000 2.516 85 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.221 85 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.221 85 G C 1.504 176.409 174.900 0.009 0.000 1.107 85 G CA 1.557 46.663 45.100 0.008 0.000 0.747 85 G HN 0.903 nan 8.290 nan 0.000 0.567 86 A N 0.601 123.426 122.820 0.008 0.000 1.903 86 A HA 0.186 4.506 4.320 -0.000 0.000 0.213 86 A C 2.427 180.016 177.584 0.009 0.000 1.185 86 A CA 1.114 53.156 52.037 0.008 0.000 0.628 86 A CB -0.202 18.801 19.000 0.006 0.000 0.830 86 A HN 0.325 nan 8.150 nan 0.000 0.446 87 R N -0.980 119.526 120.500 0.009 0.000 2.092 87 R HA -0.009 4.331 4.340 -0.000 0.000 0.231 87 R C 0.891 177.198 176.300 0.011 0.000 1.119 87 R CA 1.256 57.362 56.100 0.009 0.000 0.970 87 R CB 0.004 30.309 30.300 0.009 0.000 0.864 87 R HN 0.610 nan 8.270 nan 0.000 0.440 88 Q N 0.899 120.707 119.800 0.013 0.000 2.294 88 Q HA 0.113 4.453 4.340 -0.000 0.000 0.264 88 Q C -1.449 174.564 176.000 0.021 0.000 0.992 88 Q CA -0.496 55.318 55.803 0.017 0.000 0.747 88 Q CB 1.291 30.041 28.738 0.018 0.000 1.262 88 Q HN 0.008 nan 8.270 nan 0.000 0.452 89 N N 2.325 121.040 118.700 0.024 0.000 2.416 89 N HA -0.055 4.685 4.740 -0.000 0.000 0.271 89 N C 0.871 176.407 175.510 0.043 0.000 1.245 89 N CA 0.758 53.825 53.050 0.028 0.000 0.940 89 N CB 1.050 39.554 38.487 0.028 0.000 1.175 89 N HN 0.803 nan 8.380 nan 0.000 0.483 90 S N 4.151 119.875 115.700 0.040 0.000 2.387 90 S HA -0.188 4.282 4.470 -0.000 0.000 0.230 90 S C 1.687 176.346 174.600 0.097 0.000 1.035 90 S CA 0.864 59.099 58.200 0.057 0.000 1.014 90 S CB -0.114 63.104 63.200 0.031 0.000 0.836 90 S HN 0.594 nan 8.310 nan 0.000 0.466 91 K N 1.166 121.614 120.400 0.081 0.000 2.057 91 K HA -0.053 4.267 4.320 -0.000 0.000 0.206 91 K C 2.281 178.986 176.600 0.176 0.000 1.050 91 K CA 1.639 58.002 56.287 0.126 0.000 0.935 91 K CB -0.409 32.135 32.500 0.075 0.000 0.715 91 K HN 0.628 nan 8.250 nan 0.000 0.439 92 E N 0.379 120.642 120.200 0.105 0.000 2.153 92 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 92 E C 1.509 178.150 176.600 0.067 0.000 0.988 92 E CA 1.529 57.974 56.400 0.076 0.000 0.811 92 E CB 0.008 29.736 29.700 0.047 0.000 0.746 92 E HN 0.278 nan 8.360 nan 0.000 0.466 93 D N -0.351 120.101 120.400 0.086 0.000 2.123 93 D HA -0.166 4.474 4.640 -0.000 0.000 0.200 93 D C 1.597 177.948 176.300 0.084 0.000 0.976 93 D CA 0.966 55.008 54.000 0.070 0.000 0.831 93 D CB -0.270 40.575 40.800 0.076 0.000 0.974 93 D HN 0.366 nan 8.370 nan 0.000 0.469 94 W N 1.721 123.013 121.300 -0.012 0.000 2.358 94 W HA -0.129 4.531 4.660 -0.000 0.000 0.303 94 W C 1.382 177.891 176.519 -0.016 0.000 1.208 94 W CA 1.213 58.548 57.345 -0.018 0.000 1.274 94 W CB -0.189 29.256 29.460 -0.023 0.000 1.138 94 W HN 0.043 nan 8.180 nan 0.000 0.515 95 E N 0.425 120.531 120.200 -0.156 0.000 2.110 95 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 95 E C 2.394 178.845 176.600 -0.248 0.000 0.988 95 E CA 1.700 57.950 56.400 -0.250 0.000 0.804 95 E CB -0.501 29.184 29.700 -0.024 0.000 0.745 95 E HN 0.094 nan 8.360 nan 0.000 0.458 96 S N 0.535 116.148 115.700 -0.145 0.000 2.348 96 S HA -0.166 4.304 4.470 -0.000 0.000 0.221 96 S C 1.967 176.467 174.600 -0.168 0.000 1.033 96 S CA 1.108 59.239 58.200 -0.115 0.000 1.010 96 S CB -0.001 63.166 63.200 -0.057 0.000 0.891 96 S HN 0.145 nan 8.310 nan 0.000 0.442 97 R N 0.338 120.718 120.500 -0.199 0.000 2.082 97 R HA -0.015 4.324 4.340 -0.000 0.000 0.234 97 R C 2.283 178.382 176.300 -0.335 0.000 1.136 97 R CA 1.575 57.547 56.100 -0.214 0.000 0.935 97 R CB -0.644 29.564 30.300 -0.154 0.000 0.842 97 R HN 0.382 nan 8.270 nan 0.000 0.430 98 I N 1.321 121.501 120.570 -0.649 0.000 2.423 98 I HA -0.242 3.928 4.170 -0.000 0.000 0.254 98 I C 2.046 177.933 176.117 -0.384 0.000 1.151 98 I CA 1.430 62.311 61.300 -0.698 0.000 1.421 98 I CB -0.383 36.857 38.000 -1.267 0.000 1.079 98 I HN 0.198 nan 8.210 nan 0.000 0.431 99 R N -0.013 120.309 120.500 -0.296 0.000 2.075 99 R HA -0.035 4.305 4.340 -0.000 0.000 0.226 99 R C 2.334 178.571 176.300 -0.105 0.000 1.114 99 R CA 1.242 57.247 56.100 -0.158 0.000 0.972 99 R CB -0.268 29.960 30.300 -0.120 0.000 0.869 99 R HN 0.336 nan 8.270 nan 0.000 0.437 100 A N 1.356 124.107 122.820 -0.114 0.000 1.865 100 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 100 A C 2.053 179.600 177.584 -0.061 0.000 1.191 100 A CA 1.441 53.435 52.037 -0.073 0.000 0.623 100 A CB -0.550 18.407 19.000 -0.072 0.000 0.826 100 A HN 0.327 nan 8.150 nan 0.000 0.444 101 Q N -1.001 118.747 119.800 -0.087 0.000 2.170 101 Q HA -0.158 4.182 4.340 -0.000 0.000 0.203 101 Q C 2.340 178.322 176.000 -0.029 0.000 0.976 101 Q CA 1.556 57.320 55.803 -0.064 0.000 0.858 101 Q CB -0.147 28.553 28.738 -0.064 0.000 0.907 101 Q HN 0.612 nan 8.270 nan 0.000 0.433 102 R N -0.567 119.910 120.500 -0.039 0.000 2.119 102 R HA -0.027 4.313 4.340 -0.000 0.000 0.222 102 R C 2.246 178.622 176.300 0.128 0.000 1.088 102 R CA 1.400 57.538 56.100 0.062 0.000 0.984 102 R CB -0.020 30.305 30.300 0.041 0.000 0.884 102 R HN 0.175 nan 8.270 nan 0.000 0.447 103 T N 1.029 115.617 114.554 0.056 0.000 2.777 103 T HA -0.142 4.208 4.350 -0.000 0.000 0.266 103 T C 1.615 176.352 174.700 0.060 0.000 1.040 103 T CA 1.321 63.455 62.100 0.056 0.000 1.141 103 T CB -0.076 68.803 68.868 0.018 0.000 0.868 103 T HN 0.048 nan 8.240 nan 0.000 0.444 104 K N 1.637 122.061 120.400 0.039 0.000 1.987 104 K HA -0.020 4.300 4.320 -0.000 0.000 0.216 104 K C 2.080 178.724 176.600 0.074 0.000 1.051 104 K CA 1.519 57.825 56.287 0.031 0.000 0.942 104 K CB -1.022 31.476 32.500 -0.002 0.000 0.722 104 K HN 0.294 nan 8.250 nan 0.000 0.444 105 L N 0.299 121.598 121.223 0.127 0.000 2.081 105 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 105 L C 2.780 179.831 176.870 0.303 0.000 1.080 105 L CA 1.786 56.778 54.840 0.253 0.000 0.754 105 L CB -0.504 41.745 42.059 0.317 0.000 0.893 105 L HN 0.319 nan 8.230 nan 0.000 0.433 106 R N 0.471 121.119 120.500 0.246 0.000 2.096 106 R HA -0.177 4.163 4.340 -0.000 0.000 0.235 106 R C 2.107 178.399 176.300 -0.013 0.000 1.127 106 R CA 1.592 57.742 56.100 0.084 0.000 0.968 106 R CB -0.018 30.340 30.300 0.098 0.000 0.861 106 R HN 0.467 nan 8.270 nan 0.000 0.440 107 E N 0.454 120.665 120.200 0.018 0.000 2.046 107 E HA -0.162 4.188 4.350 -0.000 0.000 0.190 107 E C 2.124 178.717 176.600 -0.011 0.000 0.982 107 E CA 1.177 57.575 56.400 -0.004 0.000 0.800 107 E CB -0.123 29.580 29.700 0.004 0.000 0.756 107 E HN 0.349 nan 8.360 nan 0.000 0.449 108 L N 0.815 122.045 121.223 0.012 0.000 2.187 108 L HA -0.172 4.168 4.340 -0.000 0.000 0.213 108 L C 2.750 179.613 176.870 -0.010 0.000 1.100 108 L CA 0.993 55.840 54.840 0.012 0.000 0.765 108 L CB -0.426 41.657 42.059 0.041 0.000 0.904 108 L HN 0.104 nan 8.230 nan 0.000 0.437 109 R N 0.317 120.786 120.500 -0.051 0.000 2.062 109 R HA -0.139 4.201 4.340 -0.000 0.000 0.229 109 R C 1.861 178.088 176.300 -0.121 0.000 1.128 109 R CA 1.684 57.701 56.100 -0.138 0.000 0.960 109 R CB -0.032 30.019 30.300 -0.416 0.000 0.855 109 R HN 0.345 nan 8.270 nan 0.000 0.432 110 D N 0.294 120.625 120.400 -0.114 0.000 2.144 110 D HA -0.197 4.443 4.640 -0.000 0.000 0.200 110 D C 1.596 177.864 176.300 -0.054 0.000 0.978 110 D CA 1.049 54.999 54.000 -0.084 0.000 0.833 110 D CB -0.250 40.507 40.800 -0.072 0.000 0.961 110 D HN 0.465 nan 8.370 nan 0.000 0.470 111 E N 0.361 120.535 120.200 -0.042 0.000 2.265 111 E HA -0.130 4.220 4.350 -0.000 0.000 0.196 111 E C 1.221 177.806 176.600 -0.025 0.000 0.996 111 E CA 1.121 57.505 56.400 -0.027 0.000 0.832 111 E CB -0.012 29.677 29.700 -0.019 0.000 0.756 111 E HN 0.319 nan 8.360 nan 0.000 0.491 112 G N -0.619 108.163 108.800 -0.030 0.000 2.194 112 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.236 112 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.236 112 G C 1.033 175.926 174.900 -0.012 0.000 0.987 112 G CA 0.610 45.696 45.100 -0.023 0.000 0.635 112 G HN 0.345 nan 8.290 nan 0.000 0.520 113 T N 0.528 115.078 114.554 -0.007 0.000 2.881 113 T HA 0.208 4.558 4.350 -0.000 0.000 0.270 113 T C 0.972 175.680 174.700 0.014 0.000 1.068 113 T CA 1.214 63.315 62.100 0.002 0.000 1.131 113 T CB 0.026 68.897 68.868 0.003 0.000 0.871 113 T HN 0.410 nan 8.240 nan 0.000 0.479 114 L N 1.413 122.648 121.223 0.020 0.000 2.385 114 L HA 0.427 4.767 4.340 -0.000 0.000 0.273 114 L C 0.120 177.013 176.870 0.038 0.000 0.990 114 L CA -0.979 53.890 54.840 0.048 0.000 0.821 114 L CB 2.060 44.181 42.059 0.103 0.000 1.279 114 L HN 0.032 nan 8.230 nan 0.000 0.412 115 S N -0.244 115.486 115.700 0.050 0.000 2.565 115 S HA 0.081 4.551 4.470 -0.000 0.000 0.276 115 S C 1.157 175.804 174.600 0.078 0.000 1.326 115 S CA -0.201 58.024 58.200 0.041 0.000 1.045 115 S CB 1.460 64.683 63.200 0.038 0.000 0.918 115 S HN 0.744 nan 8.310 nan 0.000 0.505 116 S N 1.708 117.436 115.700 0.047 0.000 2.547 116 S HA -0.173 4.297 4.470 -0.000 0.000 0.255 116 S C 1.544 176.237 174.600 0.154 0.000 0.977 116 S CA 1.034 59.286 58.200 0.087 0.000 0.960 116 S CB -1.049 62.163 63.200 0.021 0.000 0.746 116 S HN 1.056 nan 8.310 nan 0.000 0.532 117 S N 0.843 116.613 115.700 0.116 0.000 2.502 117 S HA 0.082 4.552 4.470 -0.000 0.000 0.228 117 S C 1.878 176.547 174.600 0.115 0.000 1.061 117 S CA -0.079 58.181 58.200 0.101 0.000 0.935 117 S CB -0.434 62.806 63.200 0.066 0.000 0.809 117 S HN 0.583 nan 8.310 nan 0.000 0.510 118 Q N 0.181 120.055 119.800 0.124 0.000 2.049 118 Q HA -0.060 4.280 4.340 -0.000 0.000 0.198 118 Q C 1.978 178.078 176.000 0.166 0.000 0.971 118 Q CA 1.616 57.494 55.803 0.125 0.000 0.833 118 Q CB -0.539 28.262 28.738 0.105 0.000 0.896 118 Q HN 0.730 nan 8.270 nan 0.000 0.434 119 Y N 1.969 122.308 120.300 0.064 0.000 2.081 119 Y HA -0.336 4.214 4.550 -0.000 0.000 0.280 119 Y C 2.492 178.465 175.900 0.121 0.000 1.163 119 Y CA 2.033 60.182 58.100 0.081 0.000 1.135 119 Y CB -0.183 38.301 38.460 0.040 0.000 0.970 119 Y HN -0.092 nan 8.280 nan 0.000 0.498 120 R N 1.242 121.765 120.500 0.037 0.000 2.112 120 R HA -0.235 4.105 4.340 -0.000 0.000 0.242 120 R C 2.250 178.550 176.300 0.000 0.000 1.137 120 R CA 2.276 58.341 56.100 -0.057 0.000 0.944 120 R CB -1.312 29.025 30.300 0.061 0.000 0.857 120 R HN 0.657 nan 8.270 nan 0.000 0.435 121 D N -0.391 120.046 120.400 0.061 0.000 2.104 121 D HA -0.183 4.457 4.640 -0.000 0.000 0.194 121 D C 1.908 178.281 176.300 0.121 0.000 0.994 121 D CA 1.744 55.800 54.000 0.093 0.000 0.830 121 D CB 0.030 40.898 40.800 0.114 0.000 0.959 121 D HN 0.309 nan 8.370 nan 0.000 0.452 122 L N -0.288 121.015 121.223 0.133 0.000 2.093 122 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 122 L C 2.624 179.592 176.870 0.163 0.000 1.085 122 L CA 0.886 55.845 54.840 0.198 0.000 0.755 122 L CB -0.649 41.494 42.059 0.140 0.000 0.904 122 L HN 0.144 nan 8.230 nan 0.000 0.435 123 Y N 1.380 121.588 120.300 -0.154 0.000 2.070 123 Y HA -0.343 4.207 4.550 -0.000 0.000 0.280 123 Y C 2.311 178.169 175.900 -0.070 0.000 1.148 123 Y CA 2.070 60.041 58.100 -0.214 0.000 1.125 123 Y CB -0.196 37.944 38.460 -0.534 0.000 0.975 123 Y HN 0.197 nan 8.280 nan 0.000 0.492 124 D N -0.013 120.469 120.400 0.136 0.000 2.182 124 D HA -0.173 4.467 4.640 -0.000 0.000 0.201 124 D C 1.987 178.275 176.300 -0.021 0.000 0.986 124 D CA 1.541 55.582 54.000 0.069 0.000 0.847 124 D CB -0.199 40.652 40.800 0.085 0.000 0.942 124 D HN 0.405 nan 8.370 nan 0.000 0.467 125 K N 0.092 120.483 120.400 -0.014 0.000 2.155 125 K HA 0.046 4.366 4.320 -0.000 0.000 0.203 125 K C 2.051 178.474 176.600 -0.295 0.000 1.052 125 K CA 0.874 57.073 56.287 -0.146 0.000 0.948 125 K CB 0.048 32.479 32.500 -0.115 0.000 0.728 125 K HN 0.039 nan 8.250 nan 0.000 0.448 126 A N 1.058 123.827 122.820 -0.085 0.000 1.855 126 A HA -0.065 4.255 4.320 -0.000 0.000 0.215 126 A C 2.386 179.931 177.584 -0.064 0.000 1.191 126 A CA 1.788 53.805 52.037 -0.033 0.000 0.613 126 A CB -1.179 17.877 19.000 0.093 0.000 0.829 126 A HN 0.399 nan 8.150 nan 0.000 0.442 127 G N -0.797 107.928 108.800 -0.124 0.000 2.479 127 G HA2 0.072 4.032 3.960 -0.000 0.000 0.220 127 G HA3 0.072 4.032 3.960 -0.000 0.000 0.220 127 G C 1.225 176.171 174.900 0.076 0.000 1.115 127 G CA 1.117 46.217 45.100 -0.000 0.000 0.757 127 G HN 0.780 nan 8.290 nan 0.000 0.560 128 G N -0.503 108.275 108.800 -0.037 0.000 2.985 128 G HA2 0.388 4.348 3.960 -0.000 0.000 0.209 128 G HA3 0.388 4.348 3.960 -0.000 0.000 0.209 128 G C 1.105 175.945 174.900 -0.100 0.000 1.165 128 G CA 0.411 45.464 45.100 -0.079 0.000 0.776 128 G HN 1.276 nan 8.290 nan 0.000 0.541 129 G N 0.467 109.255 108.800 -0.020 0.000 2.272 129 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.280 129 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.280 129 G C 0.766 175.543 174.900 -0.205 0.000 1.067 129 G CA 0.384 45.491 45.100 0.012 0.000 0.902 129 G HN 0.390 nan 8.290 nan 0.000 0.500 130 E N -1.119 118.766 120.200 -0.525 0.000 2.318 130 E HA 0.131 4.481 4.350 -0.000 0.000 0.193 130 E C 0.690 176.815 176.600 -0.793 0.000 0.998 130 E CA 0.587 56.521 56.400 -0.777 0.000 0.859 130 E CB 0.166 29.151 29.700 -1.191 0.000 0.812 130 E HN 0.663 nan 8.360 nan 0.000 0.492 131 F N 0.804 120.700 119.950 -0.089 0.000 2.458 131 F HA 0.266 4.793 4.527 -0.000 0.000 0.336 131 F C 1.233 177.016 175.800 -0.028 0.000 1.114 131 F CA -1.016 56.937 58.000 -0.079 0.000 0.987 131 F CB 1.342 40.282 39.000 -0.099 0.000 1.130 131 F HN -0.299 nan 8.300 nan 0.000 0.458 132 D N 0.602 121.091 120.400 0.147 0.000 2.234 132 D HA -0.023 4.617 4.640 -0.000 0.000 0.205 132 D C 0.761 177.110 176.300 0.080 0.000 0.962 132 D CA 1.021 55.077 54.000 0.093 0.000 0.855 132 D CB 0.308 41.148 40.800 0.067 0.000 0.951 132 D HN 0.510 nan 8.370 nan 0.000 0.500 133 S N -2.109 113.644 115.700 0.089 0.000 2.703 133 S HA 0.251 4.721 4.470 -0.000 0.000 0.273 133 S C 0.737 175.349 174.600 0.020 0.000 1.178 133 S CA -0.657 57.567 58.200 0.040 0.000 0.838 133 S CB 1.183 64.398 63.200 0.024 0.000 1.178 133 S HN -0.208 nan 8.310 nan 0.000 0.494 134 V N 1.579 121.485 119.914 -0.012 0.000 2.261 134 V HA -0.057 4.063 4.120 -0.000 0.000 0.246 134 V C 3.153 179.224 176.094 -0.038 0.000 1.047 134 V CA 2.647 64.924 62.300 -0.038 0.000 1.015 134 V CB -1.679 30.124 31.823 -0.033 0.000 0.642 134 V HN 1.030 nan 8.190 nan 0.000 0.446 135 A N -0.059 122.751 122.820 -0.015 0.000 1.903 135 A HA -0.376 3.944 4.320 -0.000 0.000 0.219 135 A C 2.021 179.605 177.584 0.000 0.000 1.191 135 A CA 2.627 54.660 52.037 -0.007 0.000 0.638 135 A CB -0.903 18.099 19.000 0.005 0.000 0.823 135 A HN 0.604 nan 8.150 nan 0.000 0.451 136 D N -1.167 119.245 120.400 0.020 0.000 2.144 136 D HA -0.116 4.524 4.640 -0.000 0.000 0.199 136 D C 1.762 178.071 176.300 0.015 0.000 0.984 136 D CA 1.178 55.212 54.000 0.057 0.000 0.834 136 D CB -0.108 40.756 40.800 0.107 0.000 0.955 136 D HN 0.317 nan 8.370 nan 0.000 0.465 137 L N 0.879 122.030 121.223 -0.120 0.000 2.005 137 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 137 L C 1.875 178.619 176.870 -0.209 0.000 1.072 137 L CA 1.776 56.352 54.840 -0.439 0.000 0.744 137 L CB -0.675 41.081 42.059 -0.505 0.000 0.895 137 L HN 0.016 nan 8.230 nan 0.000 0.433 138 E N -0.537 119.597 120.200 -0.111 0.000 2.070 138 E HA -0.282 4.068 4.350 -0.000 0.000 0.197 138 E C 2.299 178.888 176.600 -0.018 0.000 1.004 138 E CA 1.574 57.941 56.400 -0.055 0.000 0.805 138 E CB -0.183 29.496 29.700 -0.036 0.000 0.744 138 E HN 0.465 nan 8.360 nan 0.000 0.451 139 R N -0.155 120.350 120.500 0.008 0.000 2.080 139 R HA -0.207 4.133 4.340 -0.000 0.000 0.236 139 R C 2.412 178.750 176.300 0.064 0.000 1.137 139 R CA 1.766 57.888 56.100 0.037 0.000 0.943 139 R CB -0.579 29.756 30.300 0.058 0.000 0.846 139 R HN 0.298 nan 8.270 nan 0.000 0.431 140 Y N 1.520 121.796 120.300 -0.040 0.000 2.165 140 Y HA -0.199 4.351 4.550 -0.000 0.000 0.286 140 Y C 2.041 177.922 175.900 -0.031 0.000 1.155 140 Y CA 1.423 59.518 58.100 -0.009 0.000 1.164 140 Y CB -0.265 38.207 38.460 0.019 0.000 0.978 140 Y HN -0.008 nan 8.280 nan 0.000 0.513 141 I N 0.293 120.857 120.570 -0.010 0.000 2.194 141 I HA -0.318 3.852 4.170 -0.000 0.000 0.246 141 I C 0.734 176.777 176.117 -0.123 0.000 1.093 141 I CA 1.669 62.920 61.300 -0.081 0.000 1.355 141 I CB -0.484 37.498 38.000 -0.031 0.000 1.046 141 I HN 0.209 nan 8.210 nan 0.000 0.413 142 D N 2.139 122.488 120.400 -0.086 0.000 2.652 142 D HA 0.347 4.987 4.640 -0.000 0.000 0.247 142 D C 0.704 176.945 176.300 -0.099 0.000 1.232 142 D CA 0.688 54.645 54.000 -0.072 0.000 0.863 142 D CB -0.475 40.301 40.800 -0.040 0.000 1.023 142 D HN 0.370 nan 8.370 nan 0.000 0.474 143 A N 0.000 122.715 122.820 -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 51.920 52.037 -0.195 0.000 0.836 143 A CB 0.000 18.932 19.000 -0.113 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486