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 1q81_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 0.000 174.705 174.700 0.008 0.000 1.109 1 T CA 0.000 62.100 62.100 0.000 0.000 1.349 1 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 2 D N 2.522 122.929 120.400 0.012 0.000 2.469 2 D HA 0.404 5.044 4.640 -0.000 0.000 0.251 2 D C 0.542 176.864 176.300 0.038 0.000 1.173 2 D CA -0.808 53.204 54.000 0.020 0.000 0.882 2 D CB 0.976 41.783 40.800 0.013 0.000 1.129 2 D HN 0.623 nan 8.370 nan 0.000 0.549 3 L N 2.455 123.718 121.223 0.067 0.000 2.700 3 L HA 0.096 4.436 4.340 -0.000 0.000 0.234 3 L C 2.012 178.971 176.870 0.148 0.000 1.156 3 L CA -0.101 54.820 54.840 0.135 0.000 0.946 3 L CB -0.091 42.119 42.059 0.252 0.000 1.216 3 L HN 0.257 nan 8.230 nan 0.000 0.493 4 S N 0.409 116.149 115.700 0.068 0.000 2.399 4 S HA -0.167 4.303 4.470 -0.000 0.000 0.231 4 S C 2.190 176.823 174.600 0.055 0.000 1.022 4 S CA 0.874 59.097 58.200 0.038 0.000 0.983 4 S CB -0.142 63.065 63.200 0.012 0.000 0.803 4 S HN 0.411 nan 8.310 nan 0.000 0.480 5 A N 1.861 124.716 122.820 0.059 0.000 1.858 5 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 5 A C 2.330 179.963 177.584 0.083 0.000 1.190 5 A CA 1.752 53.820 52.037 0.053 0.000 0.617 5 A CB -0.992 18.030 19.000 0.037 0.000 0.827 5 A HN 0.494 nan 8.150 nan 0.000 0.443 6 Q N 0.147 120.021 119.800 0.123 0.000 2.077 6 Q HA -0.174 4.166 4.340 -0.000 0.000 0.206 6 Q C 2.115 178.305 176.000 0.317 0.000 0.989 6 Q CA 1.772 57.681 55.803 0.177 0.000 0.853 6 Q CB -0.257 28.566 28.738 0.141 0.000 0.907 6 Q HN 0.440 nan 8.270 nan 0.000 0.418 7 K N 0.450 121.053 120.400 0.337 0.000 2.015 7 K HA -0.240 4.080 4.320 -0.000 0.000 0.220 7 K C 2.004 178.658 176.600 0.091 0.000 1.055 7 K CA 1.835 58.190 56.287 0.112 0.000 0.951 7 K CB -0.626 31.807 32.500 -0.112 0.000 0.725 7 K HN 0.248 nan 8.250 nan 0.000 0.449 8 R N 0.872 121.407 120.500 0.059 0.000 2.113 8 R HA -0.164 4.176 4.340 -0.000 0.000 0.244 8 R C 2.518 178.854 176.300 0.059 0.000 1.142 8 R CA 1.683 57.809 56.100 0.043 0.000 0.953 8 R CB -0.366 29.953 30.300 0.032 0.000 0.860 8 R HN 0.152 nan 8.270 nan 0.000 0.438 9 L N 0.023 121.293 121.223 0.079 0.000 1.994 9 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 9 L C 2.812 179.734 176.870 0.087 0.000 1.071 9 L CA 1.372 56.254 54.840 0.070 0.000 0.745 9 L CB -0.721 41.374 42.059 0.060 0.000 0.892 9 L HN 0.365 nan 8.230 nan 0.000 0.431 10 A N 0.179 123.085 122.820 0.143 0.000 1.917 10 A HA -0.278 4.042 4.320 -0.000 0.000 0.219 10 A C 2.507 180.164 177.584 0.123 0.000 1.182 10 A CA 2.082 54.224 52.037 0.174 0.000 0.633 10 A CB -0.815 18.409 19.000 0.373 0.000 0.819 10 A HN 0.460 nan 8.150 nan 0.000 0.448 11 A N -0.469 122.407 122.820 0.093 0.000 1.940 11 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 11 A C 1.841 179.453 177.584 0.047 0.000 1.176 11 A CA 2.271 54.341 52.037 0.056 0.000 0.631 11 A CB -0.616 18.402 19.000 0.030 0.000 0.814 11 A HN 0.642 nan 8.150 nan 0.000 0.446 12 D N -1.422 119.006 120.400 0.047 0.000 2.162 12 D HA -0.070 4.570 4.640 -0.000 0.000 0.205 12 D C 1.775 178.097 176.300 0.037 0.000 0.964 12 D CA 1.103 55.125 54.000 0.036 0.000 0.847 12 D CB -0.020 40.798 40.800 0.031 0.000 0.988 12 D HN 0.089 nan 8.370 nan 0.000 0.480 13 V N 0.308 120.248 119.914 0.044 0.000 2.343 13 V HA -0.124 3.996 4.120 -0.000 0.000 0.247 13 V C 2.014 178.134 176.094 0.043 0.000 1.051 13 V CA 1.459 63.783 62.300 0.040 0.000 1.036 13 V CB -0.327 31.522 31.823 0.042 0.000 0.654 13 V HN 0.318 nan 8.190 nan 0.000 0.451 14 L N -0.146 121.110 121.223 0.055 0.000 2.554 14 L HA 0.138 4.478 4.340 -0.000 0.000 0.226 14 L C 1.107 178.003 176.870 0.042 0.000 1.137 14 L CA 0.975 55.847 54.840 0.055 0.000 0.863 14 L CB -0.385 41.719 42.059 0.075 0.000 0.985 14 L HN 0.400 nan 8.230 nan 0.000 0.451 15 D N 1.008 121.430 120.400 0.037 0.000 2.705 15 D HA -0.154 4.486 4.640 -0.000 0.000 0.240 15 D C -0.846 175.471 176.300 0.027 0.000 1.137 15 D CA 0.280 54.297 54.000 0.028 0.000 0.677 15 D CB -0.575 40.239 40.800 0.023 0.000 1.049 15 D HN 0.030 nan 8.370 nan 0.000 0.427 16 V N -0.726 119.206 119.914 0.030 0.000 3.206 16 V HA 0.722 4.842 4.120 -0.000 0.000 0.305 16 V C 1.130 177.237 176.094 0.021 0.000 1.257 16 V CA -0.563 61.753 62.300 0.027 0.000 1.057 16 V CB 2.011 33.855 31.823 0.035 0.000 1.075 16 V HN 0.271 nan 8.190 nan 0.000 0.443 17 G N 0.383 109.192 108.800 0.015 0.000 2.365 17 G HA2 0.234 4.194 3.960 -0.000 0.000 0.249 17 G HA3 0.234 4.194 3.960 -0.000 0.000 0.249 17 G C 0.603 175.504 174.900 0.001 0.000 1.288 17 G CA -0.155 44.949 45.100 0.007 0.000 0.887 17 G HN 0.852 nan 8.290 nan 0.000 0.524 18 K N 1.913 122.309 120.400 -0.007 0.000 2.189 18 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 18 K C 1.895 178.466 176.600 -0.049 0.000 1.046 18 K CA 1.578 57.848 56.287 -0.029 0.000 0.928 18 K CB 0.029 32.510 32.500 -0.033 0.000 0.720 18 K HN 0.458 nan 8.250 nan 0.000 0.458 19 N N 0.626 119.308 118.700 -0.030 0.000 2.520 19 N HA -0.092 4.648 4.740 -0.000 0.000 0.185 19 N C 1.396 176.899 175.510 -0.011 0.000 1.068 19 N CA 0.824 53.857 53.050 -0.029 0.000 0.911 19 N CB 0.101 38.578 38.487 -0.017 0.000 0.961 19 N HN 0.273 nan 8.380 nan 0.000 0.446 20 R N 0.586 121.088 120.500 0.002 0.000 2.237 20 R HA 0.076 4.416 4.340 -0.000 0.000 0.195 20 R C 0.649 176.984 176.300 0.058 0.000 0.956 20 R CA -0.085 56.031 56.100 0.027 0.000 1.029 20 R CB 0.277 30.592 30.300 0.025 0.000 0.972 20 R HN 0.036 nan 8.270 nan 0.000 0.493 21 V N -0.883 119.050 119.914 0.033 0.000 2.788 21 V HA 0.030 4.150 4.120 -0.000 0.000 0.307 21 V C -0.620 175.527 176.094 0.088 0.000 1.069 21 V CA -0.447 61.893 62.300 0.067 0.000 1.173 21 V CB 0.496 32.312 31.823 -0.010 0.000 0.925 21 V HN 0.274 nan 8.190 nan 0.000 0.492 22 W N 5.915 127.224 121.300 0.015 0.000 2.683 22 W HA 0.735 5.395 4.660 0.000 0.000 0.329 22 W C -1.679 175.030 176.519 0.316 0.000 1.037 22 W CA -1.227 56.148 57.345 0.050 0.000 1.232 22 W CB 1.803 31.297 29.460 0.055 0.000 1.390 22 W HN 0.534 nan 8.180 nan 0.000 0.465 23 F N 5.567 125.103 119.950 -0.690 0.000 2.458 23 F HA 0.239 4.766 4.527 -0.000 0.000 0.336 23 F C 0.638 175.583 175.800 -1.425 0.000 1.114 23 F CA -1.785 55.765 58.000 -0.749 0.000 0.987 23 F CB 1.054 39.820 39.000 -0.391 0.000 1.130 23 F HN 0.331 nan 8.300 nan 0.000 0.458 24 N N 5.098 123.110 118.700 -1.147 0.000 2.468 24 N HA 0.049 4.789 4.740 -0.000 0.000 0.265 24 N C -1.923 173.349 175.510 -0.397 0.000 1.199 24 N CA -0.994 51.487 53.050 -0.948 0.000 0.928 24 N CB 1.369 39.660 38.487 -0.325 0.000 1.059 24 N HN 0.192 nan 8.380 nan 0.000 0.467 25 P HA -0.055 nan 4.420 nan 0.000 0.229 25 P C -0.180 177.087 177.300 -0.056 0.000 1.150 25 P CA 1.175 64.215 63.100 -0.101 0.000 0.765 25 P CB 0.234 31.923 31.700 -0.018 0.000 0.783 26 E N -0.973 119.197 120.200 -0.051 0.000 2.501 26 E HA 0.168 4.518 4.350 -0.000 0.000 0.200 26 E C 0.678 177.252 176.600 -0.043 0.000 1.016 26 E CA -0.031 56.353 56.400 -0.026 0.000 0.921 26 E CB 0.308 30.012 29.700 0.005 0.000 1.034 26 E HN 0.262 nan 8.360 nan 0.000 0.468 27 R N 0.422 120.876 120.500 -0.078 0.000 2.637 27 R HA 0.163 4.503 4.340 -0.000 0.000 0.446 27 R C 0.898 177.132 176.300 -0.110 0.000 1.024 27 R CA -0.024 56.023 56.100 -0.088 0.000 1.080 27 R CB 0.362 30.602 30.300 -0.101 0.000 1.421 27 R HN 0.077 nan 8.270 nan 0.000 0.593 28 Q N 0.382 120.131 119.800 -0.085 0.000 2.135 28 Q HA -0.122 4.218 4.340 -0.000 0.000 0.204 28 Q C 2.021 177.979 176.000 -0.069 0.000 0.981 28 Q CA 1.862 57.622 55.803 -0.071 0.000 0.856 28 Q CB -0.035 28.680 28.738 -0.037 0.000 0.902 28 Q HN 0.475 nan 8.270 nan 0.000 0.425 29 G N 1.331 110.096 108.800 -0.057 0.000 2.421 29 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.216 29 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.216 29 G C 1.007 175.871 174.900 -0.061 0.000 1.171 29 G CA 1.048 46.118 45.100 -0.049 0.000 0.775 29 G HN 0.237 nan 8.290 nan 0.000 0.543 30 D N 0.762 121.118 120.400 -0.074 0.000 2.077 30 D HA -0.073 4.567 4.640 -0.000 0.000 0.196 30 D C 2.634 178.867 176.300 -0.113 0.000 0.986 30 D CA 0.682 54.632 54.000 -0.082 0.000 0.829 30 D CB -0.233 40.518 40.800 -0.082 0.000 0.983 30 D HN 0.331 nan 8.370 nan 0.000 0.453 31 I N 1.619 122.089 120.570 -0.167 0.000 2.264 31 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 31 I C 2.516 178.531 176.117 -0.170 0.000 1.111 31 I CA 0.921 62.071 61.300 -0.249 0.000 1.382 31 I CB -0.272 37.466 38.000 -0.436 0.000 1.060 31 I HN -0.087 nan 8.210 nan 0.000 0.418 32 A N 0.117 122.871 122.820 -0.110 0.000 2.024 32 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 32 A C 1.848 179.400 177.584 -0.053 0.000 1.164 32 A CA 1.823 53.824 52.037 -0.061 0.000 0.643 32 A CB -0.438 18.538 19.000 -0.040 0.000 0.806 32 A HN 0.393 nan 8.150 nan 0.000 0.451 33 D N -0.131 120.231 120.400 -0.063 0.000 2.348 33 D HA 0.218 4.858 4.640 -0.000 0.000 0.211 33 D C 0.863 177.132 176.300 -0.052 0.000 0.998 33 D CA 0.749 54.720 54.000 -0.049 0.000 0.873 33 D CB -0.099 40.674 40.800 -0.045 0.000 0.925 33 D HN 0.413 nan 8.370 nan 0.000 0.524 34 A N 1.040 123.816 122.820 -0.073 0.000 2.488 34 A HA 0.204 4.524 4.320 -0.000 0.000 0.249 34 A C 0.923 178.481 177.584 -0.044 0.000 1.083 34 A CA 0.085 52.081 52.037 -0.069 0.000 0.768 34 A CB 0.340 19.276 19.000 -0.106 0.000 1.017 34 A HN 0.025 nan 8.150 nan 0.000 0.496 35 I N 1.234 121.786 120.570 -0.030 0.000 4.607 35 I HA 0.044 4.214 4.170 -0.000 0.000 0.324 35 I C 1.310 177.421 176.117 -0.010 0.000 1.279 35 I CA 1.294 62.584 61.300 -0.017 0.000 1.286 35 I CB -0.378 37.614 38.000 -0.014 0.000 1.265 35 I HN 0.752 nan 8.210 nan 0.000 0.446 36 T N -2.022 112.524 114.554 -0.013 0.000 2.952 36 T HA 0.432 4.782 4.350 -0.000 0.000 0.286 36 T C 1.108 175.805 174.700 -0.006 0.000 1.024 36 T CA -0.475 61.620 62.100 -0.007 0.000 1.029 36 T CB 2.263 71.127 68.868 -0.007 0.000 1.094 36 T HN -0.028 nan 8.240 nan 0.000 0.515 37 R N -0.005 120.495 120.500 0.001 0.000 2.127 37 R HA -0.078 4.262 4.340 -0.000 0.000 0.238 37 R C 2.241 178.541 176.300 0.000 0.000 1.134 37 R CA 1.505 57.608 56.100 0.005 0.000 0.975 37 R CB -0.279 30.026 30.300 0.010 0.000 0.865 37 R HN 0.754 nan 8.270 nan 0.000 0.447 38 E N 0.975 121.174 120.200 -0.003 0.000 2.017 38 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 38 E C 1.327 177.919 176.600 -0.013 0.000 0.997 38 E CA 1.672 58.069 56.400 -0.005 0.000 0.804 38 E CB -0.170 29.527 29.700 -0.005 0.000 0.757 38 E HN 0.160 nan 8.360 nan 0.000 0.448 39 D N -0.313 120.076 120.400 -0.019 0.000 2.203 39 D HA -0.159 4.481 4.640 -0.000 0.000 0.199 39 D C 1.978 178.253 176.300 -0.042 0.000 0.997 39 D CA 1.046 55.028 54.000 -0.031 0.000 0.863 39 D CB -0.226 40.552 40.800 -0.037 0.000 0.928 39 D HN 0.123 nan 8.370 nan 0.000 0.458 40 V N 1.139 121.032 119.914 -0.036 0.000 2.283 40 V HA -0.208 3.912 4.120 -0.000 0.000 0.243 40 V C 2.497 178.578 176.094 -0.022 0.000 1.039 40 V CA 1.470 63.745 62.300 -0.042 0.000 1.016 40 V CB -0.303 31.511 31.823 -0.015 0.000 0.650 40 V HN 0.147 nan 8.190 nan 0.000 0.449 41 R N -0.086 120.411 120.500 -0.005 0.000 2.117 41 R HA -0.249 4.091 4.340 -0.000 0.000 0.243 41 R C 2.301 178.601 176.300 -0.000 0.000 1.143 41 R CA 1.917 58.020 56.100 0.005 0.000 0.968 41 R CB -0.416 29.888 30.300 0.007 0.000 0.863 41 R HN 0.649 nan 8.270 nan 0.000 0.444 42 E N 1.256 121.450 120.200 -0.010 0.000 2.031 42 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 42 E C 1.983 178.573 176.600 -0.017 0.000 0.994 42 E CA 0.997 57.389 56.400 -0.012 0.000 0.800 42 E CB -0.033 29.656 29.700 -0.018 0.000 0.752 42 E HN 0.269 nan 8.360 nan 0.000 0.447 43 L N 0.456 121.658 121.223 -0.037 0.000 2.353 43 L HA -0.145 4.195 4.340 -0.000 0.000 0.220 43 L C 2.310 179.167 176.870 -0.022 0.000 1.133 43 L CA 0.222 55.030 54.840 -0.053 0.000 0.798 43 L CB -0.068 41.921 42.059 -0.116 0.000 0.922 43 L HN 0.138 nan 8.230 nan 0.000 0.445 44 V N -0.500 119.413 119.914 -0.001 0.000 2.346 44 V HA -0.223 3.897 4.120 -0.000 0.000 0.244 44 V C 1.993 178.111 176.094 0.041 0.000 1.037 44 V CA 1.682 64.003 62.300 0.036 0.000 1.029 44 V CB -0.326 31.521 31.823 0.041 0.000 0.663 44 V HN 0.415 nan 8.190 nan 0.000 0.454 45 D N 0.180 120.595 120.400 0.024 0.000 2.178 45 D HA -0.170 4.470 4.640 -0.000 0.000 0.201 45 D C 1.997 178.312 176.300 0.026 0.000 0.980 45 D CA 1.124 55.138 54.000 0.023 0.000 0.842 45 D CB -0.178 40.630 40.800 0.014 0.000 0.948 45 D HN 0.565 nan 8.370 nan 0.000 0.472 46 E N -0.243 119.971 120.200 0.023 0.000 2.511 46 E HA 0.141 4.491 4.350 -0.000 0.000 0.196 46 E C 1.209 177.840 176.600 0.051 0.000 1.066 46 E CA 0.379 56.794 56.400 0.026 0.000 0.871 46 E CB 0.109 29.816 29.700 0.012 0.000 0.863 46 E HN 0.274 nan 8.360 nan 0.000 0.520 47 G N 0.813 109.654 108.800 0.070 0.000 2.143 47 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.248 47 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.248 47 G C 0.908 175.927 174.900 0.198 0.000 0.991 47 G CA 0.366 45.538 45.100 0.120 0.000 0.689 47 G HN 0.432 nan 8.290 nan 0.000 0.522 48 A N -0.913 121.981 122.820 0.122 0.000 1.970 48 A HA 0.590 4.910 4.320 -0.000 0.000 0.216 48 A C 1.120 178.756 177.584 0.087 0.000 1.170 48 A CA 1.207 53.289 52.037 0.074 0.000 0.645 48 A CB 0.157 19.127 19.000 -0.049 0.000 0.816 48 A HN 0.789 nan 8.150 nan 0.000 0.447 49 I N 0.180 120.825 120.570 0.124 0.000 2.406 49 I HA 0.364 4.534 4.170 -0.000 0.000 0.290 49 I C -0.715 175.589 176.117 0.311 0.000 0.999 49 I CA -0.317 61.113 61.300 0.218 0.000 1.124 49 I CB 1.749 39.792 38.000 0.071 0.000 1.289 49 I HN 0.312 nan 8.210 nan 0.000 0.441 50 Q N 4.012 124.085 119.800 0.455 0.000 2.501 50 Q HA 0.779 5.119 4.340 -0.000 0.000 0.288 50 Q C -1.197 174.961 176.000 0.263 0.000 1.051 50 Q CA -1.064 54.920 55.803 0.302 0.000 0.788 50 Q CB 2.765 31.640 28.738 0.230 0.000 1.469 50 Q HN 0.723 nan 8.270 nan 0.000 0.416 51 A N 1.426 124.331 122.820 0.141 0.000 2.271 51 A HA 0.521 4.841 4.320 -0.000 0.000 0.317 51 A C -0.621 176.990 177.584 0.044 0.000 1.245 51 A CA -0.461 51.636 52.037 0.100 0.000 0.857 51 A CB 0.651 19.693 19.000 0.071 0.000 1.175 51 A HN 0.568 nan 8.150 nan 0.000 0.512 52 K N 1.148 121.573 120.400 0.040 0.000 2.234 52 K HA 0.167 4.487 4.320 -0.000 0.000 0.251 52 K C -0.464 176.129 176.600 -0.011 0.000 1.011 52 K CA 0.201 56.480 56.287 -0.012 0.000 0.889 52 K CB 0.343 32.845 32.500 0.002 0.000 1.011 52 K HN 0.707 nan 8.250 nan 0.000 0.505 53 D N 1.727 122.111 120.400 -0.027 0.000 2.210 53 D HA 0.081 4.721 4.640 -0.000 0.000 0.249 53 D C -0.584 175.709 176.300 -0.011 0.000 1.078 53 D CA -0.288 53.701 54.000 -0.018 0.000 0.875 53 D CB 1.179 41.963 40.800 -0.027 0.000 1.175 53 D HN 0.360 nan 8.370 nan 0.000 0.440 54 K N 0.847 121.244 120.400 -0.006 0.000 2.249 54 K HA 0.275 4.595 4.320 -0.000 0.000 0.280 54 K C 0.284 176.880 176.600 -0.006 0.000 1.033 54 K CA -0.711 55.574 56.287 -0.003 0.000 0.946 54 K CB 1.441 33.941 32.500 0.000 0.000 1.005 54 K HN 0.280 nan 8.250 nan 0.000 0.469 55 K N 0.712 121.109 120.400 -0.005 0.000 2.127 55 K HA 0.525 4.845 4.320 -0.000 0.000 0.240 55 K C -0.316 176.281 176.600 -0.004 0.000 1.024 55 K CA -0.874 55.410 56.287 -0.006 0.000 0.918 55 K CB 1.255 33.752 32.500 -0.006 0.000 1.108 55 K HN 0.724 nan 8.250 nan 0.000 0.485 56 G N 0.552 109.350 108.800 -0.004 0.000 2.612 56 G HA2 0.270 4.230 3.960 -0.000 0.000 0.298 56 G HA3 0.270 4.230 3.960 -0.000 0.000 0.298 56 G C -1.436 173.463 174.900 -0.002 0.000 1.336 56 G CA -0.974 44.124 45.100 -0.003 0.000 0.953 56 G HN 0.561 nan 8.290 nan 0.000 0.482 57 N N 0.168 118.867 118.700 -0.001 0.000 2.530 57 N HA 0.348 5.088 4.740 -0.000 0.000 0.273 57 N C 0.107 175.616 175.510 -0.001 0.000 1.173 57 N CA 0.019 53.068 53.050 -0.001 0.000 0.967 57 N CB 1.261 39.748 38.487 -0.000 0.000 1.109 57 N HN 0.292 nan 8.380 nan 0.000 0.453 58 S N 1.616 117.315 115.700 -0.001 0.000 2.439 58 S HA 0.228 4.698 4.470 -0.000 0.000 0.282 58 S C 0.964 175.564 174.600 0.000 0.000 1.170 58 S CA -0.525 57.675 58.200 -0.001 0.000 1.054 58 S CB 0.630 63.830 63.200 -0.001 0.000 0.956 58 S HN 0.359 nan 8.310 nan 0.000 0.490 59 R N 2.093 122.594 120.500 0.000 0.000 2.449 59 R HA 0.140 4.480 4.340 -0.000 0.000 0.262 59 R C 1.882 178.183 176.300 0.002 0.000 1.006 59 R CA -0.119 55.982 56.100 0.001 0.000 1.104 59 R CB -0.148 30.153 30.300 0.001 0.000 1.206 59 R HN 0.764 nan 8.270 nan 0.000 0.538 60 G N 1.664 110.465 108.800 0.001 0.000 2.484 60 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.215 60 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.215 60 G C 1.333 176.235 174.900 0.003 0.000 1.219 60 G CA 0.200 45.301 45.100 0.002 0.000 0.791 60 G HN 0.269 nan 8.290 nan 0.000 0.550 61 R N 0.791 121.293 120.500 0.003 0.000 2.159 61 R HA -0.012 4.328 4.340 -0.000 0.000 0.237 61 R C 2.764 179.068 176.300 0.006 0.000 1.131 61 R CA 1.077 57.179 56.100 0.004 0.000 0.982 61 R CB -0.375 29.927 30.300 0.004 0.000 0.868 61 R HN 0.363 nan 8.270 nan 0.000 0.453 62 A N 1.162 123.985 122.820 0.005 0.000 2.016 62 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 62 A C 2.038 179.626 177.584 0.006 0.000 1.162 62 A CA 0.624 52.664 52.037 0.006 0.000 0.662 62 A CB -0.137 18.866 19.000 0.004 0.000 0.812 62 A HN 0.176 nan 8.150 nan 0.000 0.450 63 R N -0.211 120.293 120.500 0.005 0.000 2.073 63 R HA -0.069 4.271 4.340 -0.000 0.000 0.229 63 R C 2.040 178.345 176.300 0.008 0.000 1.120 63 R CA 1.368 57.471 56.100 0.005 0.000 0.967 63 R CB -0.275 30.027 30.300 0.004 0.000 0.862 63 R HN 0.646 nan 8.270 nan 0.000 0.436 64 E N 0.487 120.692 120.200 0.009 0.000 2.033 64 E HA -0.257 4.093 4.350 -0.000 0.000 0.199 64 E C 2.113 178.724 176.600 0.018 0.000 1.011 64 E CA 1.157 57.565 56.400 0.013 0.000 0.815 64 E CB -0.177 29.530 29.700 0.013 0.000 0.755 64 E HN 0.212 nan 8.360 nan 0.000 0.451 65 R N 1.052 121.562 120.500 0.017 0.000 2.103 65 R HA -0.227 4.113 4.340 -0.000 0.000 0.242 65 R C 2.238 178.549 176.300 0.020 0.000 1.142 65 R CA 1.746 57.858 56.100 0.021 0.000 0.960 65 R CB -0.086 30.223 30.300 0.016 0.000 0.858 65 R HN 0.237 nan 8.270 nan 0.000 0.439 66 Q N -0.119 119.688 119.800 0.013 0.000 2.234 66 Q HA -0.172 4.168 4.340 -0.000 0.000 0.206 66 Q C 1.906 177.909 176.000 0.006 0.000 0.980 66 Q CA 1.739 57.547 55.803 0.008 0.000 0.869 66 Q CB 0.138 28.879 28.738 0.005 0.000 0.912 66 Q HN 0.368 nan 8.270 nan 0.000 0.436 67 K N 0.085 120.491 120.400 0.009 0.000 2.044 67 K HA -0.050 4.270 4.320 -0.000 0.000 0.204 67 K C 1.965 178.569 176.600 0.007 0.000 1.049 67 K CA 0.662 56.952 56.287 0.006 0.000 0.945 67 K CB 0.098 32.604 32.500 0.011 0.000 0.724 67 K HN -0.030 nan 8.250 nan 0.000 0.440 68 K N 1.005 121.424 120.400 0.032 0.000 2.152 68 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 68 K C 2.022 178.640 176.600 0.030 0.000 1.048 68 K CA 1.357 57.684 56.287 0.066 0.000 0.933 68 K CB -0.143 32.419 32.500 0.103 0.000 0.721 68 K HN 0.172 nan 8.250 nan 0.000 0.447 69 R N -0.122 120.389 120.500 0.018 0.000 2.200 69 R HA 0.089 4.429 4.340 -0.000 0.000 0.208 69 R C 2.135 178.421 176.300 -0.023 0.000 1.033 69 R CA 0.659 56.762 56.100 0.005 0.000 1.000 69 R CB 0.020 30.327 30.300 0.013 0.000 0.906 69 R HN 0.128 nan 8.270 nan 0.000 0.462 70 A N 1.121 123.924 122.820 -0.028 0.000 2.021 70 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 70 A C 1.925 179.471 177.584 -0.064 0.000 1.163 70 A CA 0.919 52.935 52.037 -0.035 0.000 0.676 70 A CB 0.002 18.988 19.000 -0.023 0.000 0.818 70 A HN 0.050 nan 8.150 nan 0.000 0.453 71 K N -0.756 119.586 120.400 -0.096 0.000 2.459 71 K HA 0.189 4.509 4.320 -0.000 0.000 0.193 71 K C 1.007 177.436 176.600 -0.285 0.000 1.030 71 K CA 1.334 57.519 56.287 -0.170 0.000 1.026 71 K CB -0.234 32.160 32.500 -0.176 0.000 0.809 71 K HN 0.770 nan 8.250 nan 0.000 0.504 72 G N -0.500 108.173 108.800 -0.212 0.000 2.218 72 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 72 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 72 G C -0.232 174.602 174.900 -0.109 0.000 0.994 72 G CA 0.105 45.098 45.100 -0.179 0.000 0.637 72 G HN 0.409 nan 8.290 nan 0.000 0.505 73 H N 0.540 119.611 119.070 0.002 0.000 2.534 73 H HA 0.501 5.057 4.556 -0.000 0.000 0.364 73 H C 1.214 176.543 175.328 0.002 0.000 1.328 73 H CA 0.681 56.730 56.048 0.002 0.000 1.415 73 H CB 0.127 29.890 29.762 0.002 0.000 1.573 73 H HN 0.476 nan 8.280 nan 0.000 0.601 74 Q N -0.183 119.710 119.800 0.155 0.000 2.451 74 Q HA -0.208 4.132 4.340 -0.000 0.000 0.305 74 Q C -0.453 175.579 176.000 0.054 0.000 1.345 74 Q CA 0.692 56.539 55.803 0.073 0.000 0.854 74 Q CB -1.172 27.603 28.738 0.061 0.000 1.162 74 Q HN 0.547 nan 8.270 nan 0.000 0.440 75 K N -0.521 119.912 120.400 0.055 0.000 3.099 75 K HA 0.233 4.553 4.320 -0.000 0.000 0.197 75 K C 0.336 176.955 176.600 0.032 0.000 1.114 75 K CA 0.160 56.469 56.287 0.036 0.000 1.024 75 K CB 1.180 33.699 32.500 0.032 0.000 0.711 75 K HN 0.301 nan 8.250 nan 0.000 0.432 76 G N -0.069 108.750 108.800 0.030 0.000 2.547 76 G HA2 0.385 4.345 3.960 -0.000 0.000 0.291 76 G HA3 0.385 4.345 3.960 -0.000 0.000 0.291 76 G C 1.113 176.023 174.900 0.016 0.000 1.211 76 G CA -0.017 45.097 45.100 0.024 0.000 0.950 76 G HN 0.140 nan 8.290 nan 0.000 0.504 77 A N -0.111 122.717 122.820 0.013 0.000 1.940 77 A HA -0.070 4.250 4.320 -0.000 0.000 0.221 77 A C 2.474 180.063 177.584 0.009 0.000 1.190 77 A CA 2.542 54.585 52.037 0.010 0.000 0.647 77 A CB -1.059 17.946 19.000 0.008 0.000 0.821 77 A HN 1.290 nan 8.150 nan 0.000 0.457 78 G N -1.990 106.815 108.800 0.008 0.000 2.776 78 G HA2 0.168 4.128 3.960 -0.000 0.000 0.209 78 G HA3 0.168 4.128 3.960 -0.000 0.000 0.209 78 G C 1.070 175.974 174.900 0.007 0.000 1.145 78 G CA 1.010 46.113 45.100 0.006 0.000 0.791 78 G HN 0.489 nan 8.290 nan 0.000 0.530 79 S N -0.764 114.942 115.700 0.010 0.000 2.603 79 S HA 0.271 4.741 4.470 -0.000 0.000 0.232 79 S C 0.761 175.368 174.600 0.011 0.000 1.016 79 S CA -0.520 57.687 58.200 0.011 0.000 0.976 79 S CB 0.731 63.940 63.200 0.016 0.000 0.921 79 S HN 0.308 nan 8.310 nan 0.000 0.516 80 R N 0.869 121.375 120.500 0.010 0.000 2.407 80 R HA 0.472 4.812 4.340 -0.000 0.000 0.303 80 R C 0.404 176.708 176.300 0.007 0.000 0.981 80 R CA -0.356 55.750 56.100 0.009 0.000 0.905 80 R CB 0.949 31.255 30.300 0.009 0.000 1.099 80 R HN -0.123 nan 8.270 nan 0.000 0.459 81 K N 0.714 121.118 120.400 0.007 0.000 2.380 81 K HA 0.206 4.526 4.320 -0.000 0.000 0.200 81 K C 0.543 177.146 176.600 0.005 0.000 1.201 81 K CA 0.421 56.711 56.287 0.005 0.000 0.916 81 K CB 0.651 33.154 32.500 0.005 0.000 1.187 81 K HN 0.694 nan 8.250 nan 0.000 0.498 82 G N 1.088 109.891 108.800 0.005 0.000 2.476 82 G HA2 0.252 4.212 3.960 -0.000 0.000 0.269 82 G HA3 0.252 4.212 3.960 -0.000 0.000 0.269 82 G C -0.504 174.399 174.900 0.005 0.000 1.195 82 G CA -0.320 44.783 45.100 0.005 0.000 0.843 82 G HN 0.040 nan 8.290 nan 0.000 0.545 83 K N 0.178 120.580 120.400 0.004 0.000 2.274 83 K HA 0.273 4.593 4.320 -0.000 0.000 0.255 83 K C 1.628 178.231 176.600 0.006 0.000 1.005 83 K CA 0.839 57.129 56.287 0.004 0.000 0.864 83 K CB 0.255 32.757 32.500 0.003 0.000 1.013 83 K HN 0.405 nan 8.250 nan 0.000 0.519 84 A N 0.853 123.676 122.820 0.006 0.000 1.855 84 A HA -0.008 4.312 4.320 -0.000 0.000 0.215 84 A C 1.975 179.564 177.584 0.009 0.000 1.191 84 A CA 1.839 53.880 52.037 0.007 0.000 0.613 84 A CB -1.206 17.799 19.000 0.007 0.000 0.829 84 A HN 0.793 nan 8.150 nan 0.000 0.442 85 G N -1.090 107.714 108.800 0.008 0.000 2.708 85 G HA2 0.175 4.135 3.960 -0.000 0.000 0.210 85 G HA3 0.175 4.135 3.960 -0.000 0.000 0.210 85 G C 1.326 176.232 174.900 0.010 0.000 1.141 85 G CA 1.161 46.266 45.100 0.010 0.000 0.788 85 G HN 0.728 nan 8.290 nan 0.000 0.531 86 A N 0.872 123.697 122.820 0.008 0.000 1.887 86 A HA 0.204 4.524 4.320 -0.000 0.000 0.212 86 A C 2.394 179.984 177.584 0.009 0.000 1.198 86 A CA 0.873 52.915 52.037 0.008 0.000 0.628 86 A CB -0.161 18.843 19.000 0.006 0.000 0.847 86 A HN 0.298 nan 8.150 nan 0.000 0.449 87 R N -0.891 119.614 120.500 0.009 0.000 2.092 87 R HA -0.020 4.320 4.340 -0.000 0.000 0.231 87 R C 0.934 177.241 176.300 0.011 0.000 1.119 87 R CA 1.318 57.424 56.100 0.009 0.000 0.970 87 R CB -0.002 30.303 30.300 0.009 0.000 0.864 87 R HN 0.619 nan 8.270 nan 0.000 0.440 88 Q N 1.123 120.931 119.800 0.013 0.000 2.294 88 Q HA 0.095 4.435 4.340 -0.000 0.000 0.264 88 Q C -1.424 174.589 176.000 0.021 0.000 0.992 88 Q CA -0.519 55.294 55.803 0.017 0.000 0.747 88 Q CB 1.198 29.946 28.738 0.018 0.000 1.262 88 Q HN 0.008 nan 8.270 nan 0.000 0.452 89 N N 2.658 121.372 118.700 0.023 0.000 2.416 89 N HA -0.068 4.672 4.740 -0.000 0.000 0.271 89 N C 0.832 176.367 175.510 0.041 0.000 1.245 89 N CA 0.882 53.949 53.050 0.028 0.000 0.940 89 N CB 1.131 39.634 38.487 0.027 0.000 1.175 89 N HN 0.793 nan 8.380 nan 0.000 0.483 90 S N 3.922 119.646 115.700 0.040 0.000 2.407 90 S HA -0.185 4.285 4.470 -0.000 0.000 0.235 90 S C 1.628 176.285 174.600 0.096 0.000 1.036 90 S CA 0.874 59.109 58.200 0.058 0.000 1.013 90 S CB -0.111 63.109 63.200 0.034 0.000 0.820 90 S HN 0.602 nan 8.310 nan 0.000 0.476 91 K N 1.140 121.589 120.400 0.082 0.000 2.062 91 K HA 0.007 4.327 4.320 -0.000 0.000 0.205 91 K C 2.222 178.921 176.600 0.166 0.000 1.051 91 K CA 1.527 57.889 56.287 0.124 0.000 0.941 91 K CB -0.436 32.110 32.500 0.075 0.000 0.719 91 K HN 0.633 nan 8.250 nan 0.000 0.440 92 E N 0.504 120.763 120.200 0.099 0.000 2.110 92 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 92 E C 1.472 178.111 176.600 0.064 0.000 0.988 92 E CA 1.597 58.040 56.400 0.071 0.000 0.804 92 E CB -0.022 29.704 29.700 0.043 0.000 0.745 92 E HN 0.277 nan 8.360 nan 0.000 0.458 93 D N -0.463 119.986 120.400 0.082 0.000 2.183 93 D HA -0.163 4.477 4.640 -0.000 0.000 0.203 93 D C 1.490 177.843 176.300 0.088 0.000 0.969 93 D CA 0.867 54.907 54.000 0.067 0.000 0.842 93 D CB -0.185 40.657 40.800 0.071 0.000 0.957 93 D HN 0.390 nan 8.370 nan 0.000 0.484 94 W N 1.398 122.691 121.300 -0.012 0.000 2.584 94 W HA -0.014 4.646 4.660 -0.000 0.000 0.264 94 W C 1.084 177.592 176.519 -0.017 0.000 1.264 94 W CA 0.674 58.009 57.345 -0.017 0.000 1.306 94 W CB 0.036 29.483 29.460 -0.022 0.000 1.110 94 W HN 0.031 nan 8.180 nan 0.000 0.606 95 E N 0.377 120.476 120.200 -0.168 0.000 2.112 95 E HA -0.178 4.172 4.350 -0.000 0.000 0.190 95 E C 2.386 178.836 176.600 -0.249 0.000 0.979 95 E CA 1.411 57.661 56.400 -0.250 0.000 0.814 95 E CB -0.339 29.340 29.700 -0.034 0.000 0.762 95 E HN 0.077 nan 8.360 nan 0.000 0.460 96 S N 0.902 116.510 115.700 -0.152 0.000 2.348 96 S HA -0.169 4.301 4.470 -0.000 0.000 0.221 96 S C 2.004 176.501 174.600 -0.172 0.000 1.033 96 S CA 1.073 59.201 58.200 -0.120 0.000 1.010 96 S CB -0.001 63.162 63.200 -0.062 0.000 0.891 96 S HN 0.119 nan 8.310 nan 0.000 0.442 97 R N 0.225 120.602 120.500 -0.204 0.000 2.082 97 R HA -0.027 4.313 4.340 -0.000 0.000 0.234 97 R C 2.318 178.415 176.300 -0.337 0.000 1.136 97 R CA 1.668 57.636 56.100 -0.219 0.000 0.935 97 R CB -0.654 29.549 30.300 -0.162 0.000 0.842 97 R HN 0.391 nan 8.270 nan 0.000 0.430 98 I N 1.388 121.571 120.570 -0.644 0.000 2.335 98 I HA -0.253 3.917 4.170 -0.000 0.000 0.251 98 I C 1.980 177.871 176.117 -0.377 0.000 1.129 98 I CA 1.512 62.402 61.300 -0.684 0.000 1.402 98 I CB -0.439 36.819 38.000 -1.236 0.000 1.069 98 I HN 0.192 nan 8.210 nan 0.000 0.424 99 R N -0.067 120.256 120.500 -0.296 0.000 2.148 99 R HA -0.036 4.304 4.340 -0.000 0.000 0.223 99 R C 2.244 178.479 176.300 -0.109 0.000 1.088 99 R CA 1.090 57.094 56.100 -0.161 0.000 0.985 99 R CB -0.176 30.051 30.300 -0.122 0.000 0.880 99 R HN 0.360 nan 8.270 nan 0.000 0.451 100 A N 1.472 124.219 122.820 -0.122 0.000 1.825 100 A HA -0.215 4.105 4.320 -0.000 0.000 0.214 100 A C 2.011 179.554 177.584 -0.068 0.000 1.206 100 A CA 1.162 53.151 52.037 -0.079 0.000 0.609 100 A CB -0.620 18.334 19.000 -0.077 0.000 0.851 100 A HN 0.266 nan 8.150 nan 0.000 0.445 101 Q N -0.801 118.943 119.800 -0.093 0.000 2.217 101 Q HA -0.242 4.098 4.340 -0.000 0.000 0.209 101 Q C 2.277 178.248 176.000 -0.048 0.000 0.988 101 Q CA 1.852 57.609 55.803 -0.078 0.000 0.878 101 Q CB -0.222 28.468 28.738 -0.080 0.000 0.909 101 Q HN 0.577 nan 8.270 nan 0.000 0.424 102 R N -0.594 119.870 120.500 -0.059 0.000 2.119 102 R HA -0.022 4.318 4.340 -0.000 0.000 0.222 102 R C 2.268 178.637 176.300 0.114 0.000 1.088 102 R CA 1.324 57.444 56.100 0.033 0.000 0.984 102 R CB 0.075 30.373 30.300 -0.003 0.000 0.884 102 R HN 0.192 nan 8.270 nan 0.000 0.447 103 T N 0.986 115.568 114.554 0.046 0.000 2.737 103 T HA -0.144 4.206 4.350 -0.000 0.000 0.265 103 T C 1.605 176.337 174.700 0.053 0.000 1.038 103 T CA 1.356 63.485 62.100 0.048 0.000 1.144 103 T CB -0.089 68.785 68.868 0.011 0.000 0.866 103 T HN 0.057 nan 8.240 nan 0.000 0.434 104 K N 1.595 122.013 120.400 0.030 0.000 1.987 104 K HA -0.039 4.281 4.320 -0.000 0.000 0.216 104 K C 2.101 178.739 176.600 0.063 0.000 1.051 104 K CA 1.543 57.843 56.287 0.022 0.000 0.942 104 K CB -1.024 31.470 32.500 -0.012 0.000 0.722 104 K HN 0.287 nan 8.250 nan 0.000 0.444 105 L N 0.313 121.602 121.223 0.110 0.000 2.081 105 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 105 L C 2.811 179.857 176.870 0.294 0.000 1.080 105 L CA 1.845 56.823 54.840 0.230 0.000 0.754 105 L CB -0.529 41.708 42.059 0.297 0.000 0.893 105 L HN 0.328 nan 8.230 nan 0.000 0.433 106 R N 0.423 121.079 120.500 0.259 0.000 2.091 106 R HA -0.194 4.146 4.340 -0.000 0.000 0.238 106 R C 2.137 178.430 176.300 -0.013 0.000 1.136 106 R CA 1.783 57.946 56.100 0.106 0.000 0.959 106 R CB -0.057 30.311 30.300 0.113 0.000 0.856 106 R HN 0.480 nan 8.270 nan 0.000 0.437 107 E N 0.557 120.767 120.200 0.017 0.000 2.015 107 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 107 E C 2.161 178.750 176.600 -0.018 0.000 0.991 107 E CA 1.453 57.848 56.400 -0.008 0.000 0.802 107 E CB -0.276 29.425 29.700 0.001 0.000 0.759 107 E HN 0.324 nan 8.360 nan 0.000 0.447 108 L N 0.877 122.103 121.223 0.004 0.000 2.137 108 L HA -0.254 4.086 4.340 -0.000 0.000 0.213 108 L C 2.787 179.644 176.870 -0.021 0.000 1.085 108 L CA 1.273 56.115 54.840 0.003 0.000 0.760 108 L CB -0.565 41.512 42.059 0.030 0.000 0.893 108 L HN 0.136 nan 8.230 nan 0.000 0.434 109 R N 0.404 120.866 120.500 -0.063 0.000 2.061 109 R HA -0.153 4.187 4.340 -0.000 0.000 0.230 109 R C 1.960 178.184 176.300 -0.128 0.000 1.140 109 R CA 1.917 57.927 56.100 -0.151 0.000 0.940 109 R CB -0.146 29.896 30.300 -0.429 0.000 0.839 109 R HN 0.338 nan 8.270 nan 0.000 0.429 110 D N 0.279 120.603 120.400 -0.127 0.000 2.178 110 D HA -0.211 4.429 4.640 -0.000 0.000 0.201 110 D C 1.641 177.906 176.300 -0.060 0.000 0.980 110 D CA 1.184 55.129 54.000 -0.092 0.000 0.842 110 D CB -0.246 40.506 40.800 -0.079 0.000 0.948 110 D HN 0.513 nan 8.370 nan 0.000 0.472 111 E N 0.161 120.332 120.200 -0.048 0.000 2.204 111 E HA -0.109 4.241 4.350 -0.000 0.000 0.194 111 E C 1.353 177.936 176.600 -0.030 0.000 0.989 111 E CA 1.222 57.603 56.400 -0.032 0.000 0.824 111 E CB 0.069 29.755 29.700 -0.023 0.000 0.756 111 E HN 0.307 nan 8.360 nan 0.000 0.477 112 G N -0.668 108.111 108.800 -0.035 0.000 2.259 112 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.217 112 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.217 112 G C 1.129 176.019 174.900 -0.016 0.000 1.001 112 G CA 0.512 45.596 45.100 -0.028 0.000 0.627 112 G HN 0.325 nan 8.290 nan 0.000 0.501 113 T N 0.926 115.474 114.554 -0.011 0.000 2.822 113 T HA 0.084 4.434 4.350 -0.000 0.000 0.270 113 T C 1.032 175.737 174.700 0.009 0.000 1.064 113 T CA 1.363 63.462 62.100 -0.002 0.000 1.131 113 T CB -0.030 68.838 68.868 0.000 0.000 0.858 113 T HN 0.428 nan 8.240 nan 0.000 0.483 114 L N 1.136 122.366 121.223 0.012 0.000 2.362 114 L HA 0.440 4.780 4.340 -0.000 0.000 0.271 114 L C 0.081 176.967 176.870 0.026 0.000 1.002 114 L CA -0.977 53.886 54.840 0.038 0.000 0.818 114 L CB 2.035 44.145 42.059 0.087 0.000 1.298 114 L HN 0.018 nan 8.230 nan 0.000 0.420 115 S N -0.610 115.117 115.700 0.045 0.000 2.525 115 S HA 0.130 4.600 4.470 -0.000 0.000 0.278 115 S C 1.101 175.743 174.600 0.070 0.000 1.234 115 S CA -0.236 57.986 58.200 0.035 0.000 1.058 115 S CB 1.537 64.757 63.200 0.033 0.000 0.983 115 S HN 0.739 nan 8.310 nan 0.000 0.495 116 S N 2.430 118.154 115.700 0.039 0.000 2.462 116 S HA -0.253 4.217 4.470 -0.000 0.000 0.251 116 S C 1.745 176.436 174.600 0.151 0.000 1.018 116 S CA 1.518 59.765 58.200 0.080 0.000 0.988 116 S CB -1.196 62.017 63.200 0.020 0.000 0.766 116 S HN 1.123 nan 8.310 nan 0.000 0.504 117 S N 1.332 117.096 115.700 0.107 0.000 2.441 117 S HA 0.023 4.493 4.470 -0.000 0.000 0.224 117 S C 1.929 176.596 174.600 0.112 0.000 1.043 117 S CA 0.194 58.452 58.200 0.096 0.000 0.948 117 S CB -0.470 62.768 63.200 0.064 0.000 0.810 117 S HN 0.644 nan 8.310 nan 0.000 0.504 118 Q N -0.145 119.729 119.800 0.123 0.000 2.123 118 Q HA -0.050 4.290 4.340 -0.000 0.000 0.199 118 Q C 1.950 178.051 176.000 0.168 0.000 0.966 118 Q CA 1.515 57.394 55.803 0.127 0.000 0.845 118 Q CB -0.467 28.334 28.738 0.106 0.000 0.907 118 Q HN 0.753 nan 8.270 nan 0.000 0.439 119 Y N 1.894 122.227 120.300 0.056 0.000 2.070 119 Y HA -0.288 4.262 4.550 -0.000 0.000 0.279 119 Y C 2.498 178.459 175.900 0.101 0.000 1.134 119 Y CA 1.867 60.007 58.100 0.067 0.000 1.113 119 Y CB -0.231 38.243 38.460 0.024 0.000 0.981 119 Y HN -0.115 nan 8.280 nan 0.000 0.487 120 R N 0.976 121.487 120.500 0.019 0.000 2.162 120 R HA -0.283 4.057 4.340 -0.000 0.000 0.245 120 R C 2.039 178.332 176.300 -0.012 0.000 1.129 120 R CA 2.430 58.483 56.100 -0.078 0.000 0.940 120 R CB -1.395 28.932 30.300 0.045 0.000 0.875 120 R HN 0.644 nan 8.270 nan 0.000 0.437 121 D N -0.977 119.457 120.400 0.056 0.000 2.106 121 D HA -0.179 4.461 4.640 -0.000 0.000 0.191 121 D C 1.975 178.347 176.300 0.119 0.000 0.997 121 D CA 1.989 56.044 54.000 0.092 0.000 0.834 121 D CB -0.108 40.761 40.800 0.115 0.000 0.956 121 D HN 0.286 nan 8.370 nan 0.000 0.448 122 L N -0.692 120.609 121.223 0.130 0.000 1.989 122 L HA -0.187 4.153 4.340 -0.000 0.000 0.211 122 L C 2.237 179.200 176.870 0.155 0.000 1.071 122 L CA 1.351 56.301 54.840 0.182 0.000 0.749 122 L CB -0.746 41.383 42.059 0.118 0.000 0.890 122 L HN 0.241 nan 8.230 nan 0.000 0.431 123 Y N 1.508 121.714 120.300 -0.156 0.000 1.977 123 Y HA -0.418 4.132 4.550 -0.000 0.000 0.264 123 Y C 2.405 178.270 175.900 -0.058 0.000 1.167 123 Y CA 2.233 60.212 58.100 -0.203 0.000 1.102 123 Y CB -0.427 37.746 38.460 -0.479 0.000 0.948 123 Y HN 0.266 nan 8.280 nan 0.000 0.489 124 D N -0.158 120.337 120.400 0.158 0.000 2.239 124 D HA -0.201 4.439 4.640 -0.000 0.000 0.202 124 D C 1.856 178.164 176.300 0.013 0.000 0.993 124 D CA 1.810 55.863 54.000 0.087 0.000 0.874 124 D CB -0.251 40.601 40.800 0.087 0.000 0.922 124 D HN 0.481 nan 8.370 nan 0.000 0.464 125 K N -0.253 120.160 120.400 0.023 0.000 2.361 125 K HA 0.215 4.535 4.320 -0.000 0.000 0.196 125 K C 1.922 178.436 176.600 -0.144 0.000 1.039 125 K CA 0.489 56.725 56.287 -0.085 0.000 1.001 125 K CB 0.391 32.823 32.500 -0.114 0.000 0.795 125 K HN 0.026 nan 8.250 nan 0.000 0.495 126 A N 1.176 124.015 122.820 0.031 0.000 1.855 126 A HA -0.002 4.318 4.320 -0.000 0.000 0.213 126 A C 2.369 179.968 177.584 0.025 0.000 1.195 126 A CA 1.521 53.601 52.037 0.072 0.000 0.610 126 A CB -1.142 17.881 19.000 0.038 0.000 0.837 126 A HN 0.342 nan 8.150 nan 0.000 0.444 127 G N -0.610 108.156 108.800 -0.058 0.000 2.479 127 G HA2 0.035 3.995 3.960 -0.000 0.000 0.220 127 G HA3 0.035 3.995 3.960 -0.000 0.000 0.220 127 G C 1.220 176.182 174.900 0.104 0.000 1.115 127 G CA 1.165 46.298 45.100 0.055 0.000 0.757 127 G HN 0.789 nan 8.290 nan 0.000 0.560 128 G N -0.585 108.218 108.800 0.005 0.000 3.141 128 G HA2 0.391 4.351 3.960 -0.000 0.000 0.218 128 G HA3 0.391 4.351 3.960 -0.000 0.000 0.218 128 G C 1.140 175.993 174.900 -0.079 0.000 1.170 128 G CA 0.392 45.459 45.100 -0.056 0.000 0.769 128 G HN 1.279 nan 8.290 nan 0.000 0.546 129 G N 0.519 109.333 108.800 0.023 0.000 2.246 129 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.273 129 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.273 129 G C 0.816 175.617 174.900 -0.164 0.000 1.055 129 G CA 0.421 45.550 45.100 0.049 0.000 0.851 129 G HN 0.393 nan 8.290 nan 0.000 0.500 130 E N -1.121 118.819 120.200 -0.434 0.000 2.371 130 E HA 0.126 4.476 4.350 -0.000 0.000 0.194 130 E C 0.468 176.472 176.600 -0.992 0.000 1.012 130 E CA 0.593 56.506 56.400 -0.812 0.000 0.860 130 E CB 0.095 29.067 29.700 -1.213 0.000 0.811 130 E HN 0.651 nan 8.360 nan 0.000 0.502 131 F N 0.641 120.548 119.950 -0.071 0.000 2.460 131 F HA 0.261 4.788 4.527 -0.000 0.000 0.341 131 F C 1.030 176.820 175.800 -0.016 0.000 1.130 131 F CA -0.975 56.988 58.000 -0.061 0.000 0.962 131 F CB 1.498 40.450 39.000 -0.079 0.000 1.171 131 F HN -0.301 nan 8.300 nan 0.000 0.436 132 D N 1.088 121.569 120.400 0.135 0.000 2.309 132 D HA -0.060 4.580 4.640 -0.000 0.000 0.212 132 D C 0.661 177.014 176.300 0.087 0.000 0.968 132 D CA 1.092 55.148 54.000 0.094 0.000 0.882 132 D CB 0.239 41.079 40.800 0.068 0.000 0.918 132 D HN 0.504 nan 8.370 nan 0.000 0.503 133 S N -2.533 113.230 115.700 0.105 0.000 2.627 133 S HA 0.161 4.631 4.470 -0.000 0.000 0.268 133 S C 0.614 175.235 174.600 0.035 0.000 1.130 133 S CA -0.710 57.521 58.200 0.052 0.000 0.819 133 S CB 1.056 64.277 63.200 0.035 0.000 1.100 133 S HN -0.218 nan 8.310 nan 0.000 0.465 134 V N 1.633 121.542 119.914 -0.008 0.000 2.287 134 V HA -0.119 4.001 4.120 -0.000 0.000 0.248 134 V C 3.143 179.215 176.094 -0.036 0.000 1.053 134 V CA 2.791 65.067 62.300 -0.040 0.000 1.027 134 V CB -1.732 30.068 31.823 -0.039 0.000 0.646 134 V HN 1.075 nan 8.190 nan 0.000 0.447 135 A N 0.032 122.847 122.820 -0.009 0.000 1.873 135 A HA -0.374 3.946 4.320 -0.000 0.000 0.218 135 A C 2.041 179.634 177.584 0.015 0.000 1.193 135 A CA 2.564 54.602 52.037 0.001 0.000 0.629 135 A CB -0.978 18.029 19.000 0.011 0.000 0.826 135 A HN 0.579 nan 8.150 nan 0.000 0.447 136 D N -1.121 119.305 120.400 0.045 0.000 2.190 136 D HA -0.144 4.496 4.640 -0.000 0.000 0.200 136 D C 1.730 178.083 176.300 0.089 0.000 0.992 136 D CA 1.279 55.338 54.000 0.099 0.000 0.854 136 D CB -0.118 40.769 40.800 0.146 0.000 0.936 136 D HN 0.326 nan 8.370 nan 0.000 0.462 137 L N 0.780 121.964 121.223 -0.065 0.000 2.023 137 L HA -0.056 4.284 4.340 -0.000 0.000 0.205 137 L C 1.898 178.643 176.870 -0.209 0.000 1.073 137 L CA 1.727 56.314 54.840 -0.422 0.000 0.745 137 L CB -0.630 41.120 42.059 -0.516 0.000 0.900 137 L HN 0.013 nan 8.230 nan 0.000 0.435 138 E N -0.496 119.640 120.200 -0.107 0.000 2.070 138 E HA -0.285 4.065 4.350 -0.000 0.000 0.197 138 E C 2.294 178.888 176.600 -0.009 0.000 1.004 138 E CA 1.610 57.979 56.400 -0.052 0.000 0.805 138 E CB -0.200 29.481 29.700 -0.032 0.000 0.744 138 E HN 0.465 nan 8.360 nan 0.000 0.451 139 R N -0.106 120.408 120.500 0.023 0.000 2.094 139 R HA -0.212 4.128 4.340 -0.000 0.000 0.239 139 R C 2.417 178.766 176.300 0.081 0.000 1.137 139 R CA 1.815 57.945 56.100 0.051 0.000 0.943 139 R CB -0.602 29.742 30.300 0.074 0.000 0.850 139 R HN 0.287 nan 8.270 nan 0.000 0.433 140 Y N 1.529 121.832 120.300 0.006 0.000 2.165 140 Y HA -0.228 4.322 4.550 0.000 0.000 0.286 140 Y C 2.050 177.956 175.900 0.009 0.000 1.155 140 Y CA 1.464 59.594 58.100 0.051 0.000 1.164 140 Y CB -0.266 38.291 38.460 0.162 0.000 0.978 140 Y HN 0.010 nan 8.280 nan 0.000 0.513 141 I N 0.324 120.909 120.570 0.026 0.000 2.151 141 I HA -0.330 3.840 4.170 -0.000 0.000 0.243 141 I C 0.634 176.687 176.117 -0.106 0.000 1.080 141 I CA 1.763 63.032 61.300 -0.052 0.000 1.339 141 I CB -0.529 37.457 38.000 -0.022 0.000 1.039 141 I HN 0.243 nan 8.210 nan 0.000 0.409 142 D N 2.475 122.831 120.400 -0.074 0.000 2.977 142 D HA 0.334 4.974 4.640 -0.000 0.000 0.241 142 D C 0.690 176.934 176.300 -0.094 0.000 1.206 142 D CA 0.658 54.619 54.000 -0.065 0.000 0.902 142 D CB -0.466 40.313 40.800 -0.035 0.000 1.131 142 D HN 0.366 nan 8.370 nan 0.000 0.447 143 A N 0.000 122.722 122.820 -0.164 0.000 2.254 143 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 143 A CA 0.000 51.927 52.037 -0.184 0.000 0.836 143 A CB 0.000 18.937 19.000 -0.105 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486