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 1yjn_1_P DATA FIRST_RESID 1 DATA SEQUENCE TDLSAQKRLA ADVLDVGKNR VWFNPERQGD IADAITREDV RELVDEGAIQ DATA SEQUENCE AKDKKGNSRG RARERQKKRA YGHQKGAGSR KGKAGARQNS KEDWESRIRA DATA SEQUENCE QRTKLRELRD EGTLSSSQYR DLYDKAGGGE FDSVADLERY IDA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.701 174.700 0.002 0.000 1.109 1 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 1 T CB 0.000 68.860 68.868 -0.014 0.000 0.612 2 D N 2.723 123.126 120.400 0.006 0.000 2.446 2 D HA 0.410 5.050 4.640 -0.000 0.000 0.251 2 D C 0.614 176.933 176.300 0.032 0.000 1.137 2 D CA -0.868 53.142 54.000 0.016 0.000 0.890 2 D CB 0.511 41.318 40.800 0.011 0.000 1.071 2 D HN 0.591 nan 8.370 nan 0.000 0.528 3 L N 2.489 123.748 121.223 0.061 0.000 2.627 3 L HA 0.081 4.421 4.340 -0.000 0.000 0.232 3 L C 2.044 179.014 176.870 0.166 0.000 1.150 3 L CA 0.060 54.974 54.840 0.123 0.000 0.917 3 L CB -0.372 41.810 42.059 0.205 0.000 1.104 3 L HN 0.362 nan 8.230 nan 0.000 0.445 4 S N 0.338 116.088 115.700 0.084 0.000 2.382 4 S HA -0.211 4.259 4.470 -0.000 0.000 0.228 4 S C 2.224 176.862 174.600 0.065 0.000 1.027 4 S CA 0.930 59.163 58.200 0.055 0.000 0.991 4 S CB -0.239 62.975 63.200 0.023 0.000 0.823 4 S HN 0.418 nan 8.310 nan 0.000 0.469 5 A N 1.841 124.699 122.820 0.063 0.000 1.858 5 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 5 A C 2.329 179.964 177.584 0.085 0.000 1.190 5 A CA 1.762 53.832 52.037 0.054 0.000 0.617 5 A CB -0.997 18.024 19.000 0.036 0.000 0.827 5 A HN 0.514 nan 8.150 nan 0.000 0.443 6 Q N 0.024 119.897 119.800 0.122 0.000 2.135 6 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 6 Q C 2.051 178.242 176.000 0.318 0.000 0.981 6 Q CA 1.592 57.497 55.803 0.170 0.000 0.856 6 Q CB -0.186 28.606 28.738 0.090 0.000 0.902 6 Q HN 0.462 nan 8.270 nan 0.000 0.425 7 K N 0.314 120.910 120.400 0.328 0.000 2.113 7 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 7 K C 2.014 178.648 176.600 0.057 0.000 1.047 7 K CA 1.242 57.583 56.287 0.090 0.000 0.928 7 K CB -0.185 32.247 32.500 -0.114 0.000 0.716 7 K HN 0.211 nan 8.250 nan 0.000 0.446 8 R N 0.802 121.340 120.500 0.063 0.000 2.066 8 R HA -0.048 4.292 4.340 -0.000 0.000 0.232 8 R C 2.455 178.788 176.300 0.055 0.000 1.131 8 R CA 0.919 57.043 56.100 0.040 0.000 0.955 8 R CB -0.176 30.143 30.300 0.032 0.000 0.851 8 R HN 0.073 nan 8.270 nan 0.000 0.432 9 L N 0.317 121.585 121.223 0.075 0.000 2.005 9 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 9 L C 2.773 179.695 176.870 0.087 0.000 1.072 9 L CA 1.319 56.200 54.840 0.069 0.000 0.744 9 L CB -0.631 41.465 42.059 0.061 0.000 0.895 9 L HN 0.317 nan 8.230 nan 0.000 0.433 10 A N 0.175 123.082 122.820 0.145 0.000 1.917 10 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 10 A C 2.465 180.115 177.584 0.111 0.000 1.182 10 A CA 2.035 54.175 52.037 0.172 0.000 0.633 10 A CB -0.795 18.420 19.000 0.359 0.000 0.819 10 A HN 0.441 nan 8.150 nan 0.000 0.448 11 A N -0.833 122.033 122.820 0.076 0.000 2.067 11 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 11 A C 1.907 179.514 177.584 0.038 0.000 1.158 11 A CA 1.780 53.842 52.037 0.043 0.000 0.661 11 A CB -0.369 18.640 19.000 0.015 0.000 0.801 11 A HN 0.620 nan 8.150 nan 0.000 0.452 12 D N -0.637 119.787 120.400 0.041 0.000 2.201 12 D HA -0.080 4.560 4.640 -0.000 0.000 0.209 12 D C 1.977 178.297 176.300 0.034 0.000 0.961 12 D CA 1.354 55.373 54.000 0.032 0.000 0.861 12 D CB -0.018 40.799 40.800 0.029 0.000 0.997 12 D HN 0.154 nan 8.370 nan 0.000 0.486 13 V N 0.988 120.927 119.914 0.043 0.000 2.307 13 V HA -0.147 3.973 4.120 -0.000 0.000 0.245 13 V C 2.554 178.673 176.094 0.043 0.000 1.045 13 V CA 1.196 63.520 62.300 0.041 0.000 1.024 13 V CB -0.337 31.513 31.823 0.046 0.000 0.651 13 V HN 0.228 nan 8.190 nan 0.000 0.449 14 L N -0.218 121.037 121.223 0.054 0.000 2.376 14 L HA 0.040 4.380 4.340 -0.000 0.000 0.219 14 L C 1.072 177.965 176.870 0.039 0.000 1.133 14 L CA 1.157 56.028 54.840 0.053 0.000 0.816 14 L CB -0.430 41.671 42.059 0.070 0.000 0.933 14 L HN 0.476 nan 8.230 nan 0.000 0.449 15 D N 1.083 121.504 120.400 0.034 0.000 2.927 15 D HA -0.164 4.476 4.640 -0.000 0.000 0.236 15 D C -1.041 175.273 176.300 0.023 0.000 1.163 15 D CA 0.254 54.269 54.000 0.025 0.000 0.801 15 D CB -0.529 40.283 40.800 0.021 0.000 0.975 15 D HN 0.003 nan 8.370 nan 0.000 0.413 16 V N 0.079 120.007 119.914 0.023 0.000 3.178 16 V HA 0.652 4.772 4.120 -0.000 0.000 0.302 16 V C 1.177 177.278 176.094 0.012 0.000 1.262 16 V CA -0.631 61.680 62.300 0.019 0.000 1.030 16 V CB 1.972 33.810 31.823 0.025 0.000 1.074 16 V HN 0.395 nan 8.190 nan 0.000 0.438 17 G N 0.937 109.741 108.800 0.006 0.000 2.391 17 G HA2 0.134 4.094 3.960 -0.000 0.000 0.234 17 G HA3 0.134 4.094 3.960 -0.000 0.000 0.234 17 G C 0.662 175.556 174.900 -0.009 0.000 1.284 17 G CA 0.060 45.159 45.100 -0.001 0.000 0.873 17 G HN 0.880 nan 8.290 nan 0.000 0.549 18 K N 1.411 121.801 120.400 -0.017 0.000 2.089 18 K HA -0.148 4.172 4.320 -0.000 0.000 0.210 18 K C 1.995 178.560 176.600 -0.059 0.000 1.048 18 K CA 1.518 57.781 56.287 -0.040 0.000 0.926 18 K CB -0.022 32.454 32.500 -0.039 0.000 0.714 18 K HN 0.468 nan 8.250 nan 0.000 0.448 19 N N 0.676 119.353 118.700 -0.039 0.000 2.573 19 N HA -0.098 4.642 4.740 -0.000 0.000 0.187 19 N C 1.228 176.725 175.510 -0.022 0.000 1.107 19 N CA 0.787 53.815 53.050 -0.036 0.000 0.918 19 N CB 0.140 38.614 38.487 -0.022 0.000 0.966 19 N HN 0.247 nan 8.380 nan 0.000 0.448 20 R N 0.294 120.786 120.500 -0.013 0.000 2.282 20 R HA 0.087 4.427 4.340 -0.000 0.000 0.195 20 R C 0.676 176.997 176.300 0.035 0.000 0.909 20 R CA -0.100 56.008 56.100 0.012 0.000 1.039 20 R CB 0.492 30.800 30.300 0.014 0.000 1.015 20 R HN 0.012 nan 8.270 nan 0.000 0.513 21 V N -0.772 119.140 119.914 -0.003 0.000 2.740 21 V HA 0.153 4.273 4.120 -0.000 0.000 0.303 21 V C -0.761 175.344 176.094 0.019 0.000 1.054 21 V CA -0.555 61.754 62.300 0.015 0.000 1.106 21 V CB 0.780 32.563 31.823 -0.066 0.000 0.957 21 V HN 0.293 nan 8.190 nan 0.000 0.486 22 W N 6.170 127.439 121.300 -0.052 0.000 2.656 22 W HA 0.737 5.397 4.660 0.000 0.000 0.327 22 W C -1.747 174.916 176.519 0.239 0.000 1.041 22 W CA -1.232 56.111 57.345 -0.004 0.000 1.229 22 W CB 1.863 31.341 29.460 0.030 0.000 1.397 22 W HN 0.535 nan 8.180 nan 0.000 0.479 23 F N 5.789 125.329 119.950 -0.684 0.000 2.426 23 F HA 0.222 4.749 4.527 -0.000 0.000 0.348 23 F C 0.638 175.615 175.800 -1.373 0.000 1.124 23 F CA -1.794 55.766 58.000 -0.733 0.000 1.008 23 F CB 0.909 39.677 39.000 -0.387 0.000 1.139 23 F HN 0.344 nan 8.300 nan 0.000 0.452 24 N N 5.342 123.351 118.700 -1.152 0.000 2.447 24 N HA 0.016 4.756 4.740 -0.000 0.000 0.263 24 N C -1.922 173.341 175.510 -0.411 0.000 1.226 24 N CA -0.817 51.663 53.050 -0.949 0.000 0.906 24 N CB 1.364 39.678 38.487 -0.287 0.000 1.060 24 N HN 0.204 nan 8.380 nan 0.000 0.468 25 P HA -0.021 nan 4.420 nan 0.000 0.230 25 P C 0.054 177.316 177.300 -0.063 0.000 1.158 25 P CA 1.089 64.119 63.100 -0.117 0.000 0.769 25 P CB 0.295 31.971 31.700 -0.039 0.000 0.807 26 E N -0.916 119.254 120.200 -0.049 0.000 2.472 26 E HA 0.118 4.468 4.350 -0.000 0.000 0.196 26 E C 1.096 177.671 176.600 -0.043 0.000 1.033 26 E CA 0.116 56.502 56.400 -0.024 0.000 0.886 26 E CB 0.173 29.879 29.700 0.011 0.000 0.944 26 E HN 0.257 nan 8.360 nan 0.000 0.492 27 R N 0.541 120.993 120.500 -0.080 0.000 2.613 27 R HA 0.183 4.523 4.340 -0.000 0.000 0.361 27 R C 1.169 177.393 176.300 -0.127 0.000 1.072 27 R CA -0.072 55.972 56.100 -0.093 0.000 1.089 27 R CB 0.389 30.631 30.300 -0.097 0.000 1.343 27 R HN 0.123 nan 8.270 nan 0.000 0.571 28 Q N 0.526 120.259 119.800 -0.111 0.000 2.029 28 Q HA -0.186 4.154 4.340 -0.000 0.000 0.209 28 Q C 2.130 178.068 176.000 -0.103 0.000 0.999 28 Q CA 2.080 57.819 55.803 -0.108 0.000 0.857 28 Q CB -0.317 28.383 28.738 -0.063 0.000 0.926 28 Q HN 0.490 nan 8.270 nan 0.000 0.415 29 G N 1.510 110.266 108.800 -0.073 0.000 2.599 29 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.219 29 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.219 29 G C 1.020 175.874 174.900 -0.077 0.000 1.193 29 G CA 1.434 46.496 45.100 -0.062 0.000 0.778 29 G HN 0.301 nan 8.290 nan 0.000 0.589 30 D N 0.546 120.895 120.400 -0.085 0.000 2.106 30 D HA -0.115 4.525 4.640 -0.000 0.000 0.191 30 D C 2.612 178.835 176.300 -0.127 0.000 0.997 30 D CA 1.019 54.964 54.000 -0.091 0.000 0.834 30 D CB -0.215 40.532 40.800 -0.088 0.000 0.956 30 D HN 0.386 nan 8.370 nan 0.000 0.448 31 I N 1.344 121.801 120.570 -0.189 0.000 2.264 31 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 31 I C 2.588 178.588 176.117 -0.197 0.000 1.111 31 I CA 0.829 61.961 61.300 -0.279 0.000 1.382 31 I CB -0.264 37.436 38.000 -0.500 0.000 1.060 31 I HN -0.082 nan 8.210 nan 0.000 0.418 32 A N 0.503 123.243 122.820 -0.135 0.000 1.940 32 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 32 A C 1.877 179.421 177.584 -0.067 0.000 1.176 32 A CA 2.015 54.004 52.037 -0.081 0.000 0.631 32 A CB -0.501 18.464 19.000 -0.057 0.000 0.814 32 A HN 0.390 nan 8.150 nan 0.000 0.446 33 D N 0.092 120.450 120.400 -0.070 0.000 2.347 33 D HA 0.174 4.814 4.640 -0.000 0.000 0.215 33 D C 0.891 177.157 176.300 -0.056 0.000 0.976 33 D CA 0.838 54.806 54.000 -0.054 0.000 0.884 33 D CB -0.273 40.498 40.800 -0.048 0.000 0.915 33 D HN 0.415 nan 8.370 nan 0.000 0.526 34 A N 1.201 123.974 122.820 -0.078 0.000 2.484 34 A HA 0.114 4.434 4.320 -0.000 0.000 0.268 34 A C 1.070 178.625 177.584 -0.049 0.000 1.114 34 A CA 0.020 52.014 52.037 -0.073 0.000 0.780 34 A CB 0.126 19.059 19.000 -0.111 0.000 1.061 34 A HN 0.012 nan 8.150 nan 0.000 0.505 35 I N 1.641 122.191 120.570 -0.032 0.000 3.718 35 I HA 0.037 4.207 4.170 -0.000 0.000 0.297 35 I C 1.462 177.572 176.117 -0.012 0.000 1.220 35 I CA 1.586 62.875 61.300 -0.019 0.000 1.381 35 I CB -0.358 37.632 38.000 -0.016 0.000 1.238 35 I HN 0.726 nan 8.210 nan 0.000 0.448 36 T N -2.100 112.447 114.554 -0.012 0.000 2.918 36 T HA 0.403 4.753 4.350 -0.000 0.000 0.286 36 T C 1.119 175.817 174.700 -0.004 0.000 1.026 36 T CA -0.563 61.534 62.100 -0.005 0.000 1.031 36 T CB 2.261 71.126 68.868 -0.005 0.000 1.046 36 T HN 0.010 nan 8.240 nan 0.000 0.479 37 R N 0.378 120.881 120.500 0.004 0.000 2.153 37 R HA -0.189 4.151 4.340 -0.000 0.000 0.252 37 R C 2.197 178.500 176.300 0.005 0.000 1.158 37 R CA 2.046 58.152 56.100 0.009 0.000 0.975 37 R CB -0.389 29.918 30.300 0.012 0.000 0.871 37 R HN 0.782 nan 8.270 nan 0.000 0.450 38 E N 0.791 120.992 120.200 0.001 0.000 2.051 38 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 38 E C 1.333 177.929 176.600 -0.007 0.000 0.991 38 E CA 1.787 58.186 56.400 -0.001 0.000 0.799 38 E CB -0.203 29.496 29.700 -0.002 0.000 0.748 38 E HN 0.193 nan 8.360 nan 0.000 0.449 39 D N -0.609 119.783 120.400 -0.013 0.000 2.149 39 D HA -0.180 4.460 4.640 -0.000 0.000 0.194 39 D C 1.960 178.241 176.300 -0.031 0.000 1.001 39 D CA 1.555 55.540 54.000 -0.025 0.000 0.849 39 D CB -0.362 40.419 40.800 -0.032 0.000 0.939 39 D HN 0.101 nan 8.370 nan 0.000 0.449 40 V N 0.894 120.794 119.914 -0.024 0.000 2.237 40 V HA -0.269 3.851 4.120 -0.000 0.000 0.245 40 V C 2.407 178.499 176.094 -0.003 0.000 1.046 40 V CA 1.853 64.140 62.300 -0.022 0.000 1.007 40 V CB -0.443 31.384 31.823 0.007 0.000 0.638 40 V HN 0.195 nan 8.190 nan 0.000 0.445 41 R N 0.017 120.522 120.500 0.008 0.000 2.096 41 R HA -0.274 4.066 4.340 -0.000 0.000 0.240 41 R C 2.348 178.654 176.300 0.010 0.000 1.139 41 R CA 2.068 58.178 56.100 0.016 0.000 0.952 41 R CB -0.573 29.735 30.300 0.014 0.000 0.854 41 R HN 0.650 nan 8.270 nan 0.000 0.436 42 E N 1.112 121.312 120.200 0.000 0.000 2.118 42 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 42 E C 1.965 178.562 176.600 -0.005 0.000 0.992 42 E CA 0.955 57.353 56.400 -0.003 0.000 0.804 42 E CB -0.007 29.687 29.700 -0.010 0.000 0.741 42 E HN 0.313 nan 8.360 nan 0.000 0.458 43 L N -0.030 121.182 121.223 -0.018 0.000 2.291 43 L HA -0.096 4.244 4.340 -0.000 0.000 0.214 43 L C 2.219 179.094 176.870 0.007 0.000 1.120 43 L CA 0.117 54.940 54.840 -0.029 0.000 0.799 43 L CB 0.107 42.114 42.059 -0.086 0.000 0.925 43 L HN 0.110 nan 8.230 nan 0.000 0.446 44 V N -0.504 119.425 119.914 0.025 0.000 2.346 44 V HA -0.229 3.891 4.120 -0.000 0.000 0.244 44 V C 1.969 178.094 176.094 0.052 0.000 1.037 44 V CA 1.671 64.005 62.300 0.058 0.000 1.029 44 V CB -0.355 31.503 31.823 0.058 0.000 0.663 44 V HN 0.417 nan 8.190 nan 0.000 0.454 45 D N 0.040 120.460 120.400 0.034 0.000 2.218 45 D HA -0.174 4.466 4.640 -0.000 0.000 0.204 45 D C 2.007 178.325 176.300 0.030 0.000 0.976 45 D CA 1.110 55.127 54.000 0.028 0.000 0.853 45 D CB -0.108 40.703 40.800 0.019 0.000 0.939 45 D HN 0.561 nan 8.370 nan 0.000 0.481 46 E N -0.311 119.906 120.200 0.028 0.000 2.427 46 E HA 0.091 4.441 4.350 -0.000 0.000 0.196 46 E C 1.330 177.962 176.600 0.053 0.000 1.028 46 E CA 0.380 56.798 56.400 0.030 0.000 0.864 46 E CB 0.208 29.917 29.700 0.016 0.000 0.813 46 E HN 0.300 nan 8.360 nan 0.000 0.514 47 G N 0.759 109.603 108.800 0.072 0.000 2.184 47 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.264 47 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.264 47 G C 1.067 176.086 174.900 0.198 0.000 0.975 47 G CA 0.467 45.636 45.100 0.116 0.000 0.642 47 G HN 0.433 nan 8.290 nan 0.000 0.536 48 A N -0.664 122.239 122.820 0.138 0.000 1.969 48 A HA 0.478 4.798 4.320 -0.000 0.000 0.218 48 A C 1.215 178.890 177.584 0.153 0.000 1.169 48 A CA 1.295 53.403 52.037 0.119 0.000 0.635 48 A CB 0.031 19.022 19.000 -0.015 0.000 0.810 48 A HN 0.775 nan 8.150 nan 0.000 0.445 49 I N 0.069 120.740 120.570 0.169 0.000 2.378 49 I HA 0.339 4.508 4.170 -0.000 0.000 0.291 49 I C -0.436 175.883 176.117 0.337 0.000 0.992 49 I CA -0.252 61.209 61.300 0.268 0.000 1.154 49 I CB 1.563 39.652 38.000 0.149 0.000 1.315 49 I HN 0.378 nan 8.210 nan 0.000 0.448 50 Q N 4.052 124.132 119.800 0.466 0.000 2.615 50 Q HA 0.805 5.145 4.340 -0.000 0.000 0.298 50 Q C -1.298 174.855 176.000 0.255 0.000 1.023 50 Q CA -1.042 54.945 55.803 0.307 0.000 0.768 50 Q CB 2.666 31.549 28.738 0.241 0.000 1.500 50 Q HN 0.702 nan 8.270 nan 0.000 0.441 51 A N 1.171 124.071 122.820 0.135 0.000 2.330 51 A HA 0.587 4.907 4.320 -0.000 0.000 0.313 51 A C -0.980 176.626 177.584 0.037 0.000 1.124 51 A CA -0.557 51.535 52.037 0.091 0.000 0.774 51 A CB 0.933 19.972 19.000 0.065 0.000 1.198 51 A HN 0.519 nan 8.150 nan 0.000 0.465 52 K N 1.219 121.638 120.400 0.032 0.000 2.276 52 K HA 0.199 4.519 4.320 -0.000 0.000 0.259 52 K C -0.384 176.209 176.600 -0.011 0.000 1.001 52 K CA 0.186 56.465 56.287 -0.013 0.000 0.927 52 K CB 0.365 32.864 32.500 -0.002 0.000 0.969 52 K HN 0.702 nan 8.250 nan 0.000 0.490 53 D N 2.007 122.392 120.400 -0.025 0.000 2.302 53 D HA 0.050 4.690 4.640 -0.000 0.000 0.248 53 D C -0.442 175.851 176.300 -0.012 0.000 1.094 53 D CA -0.140 53.850 54.000 -0.018 0.000 0.897 53 D CB 0.989 41.774 40.800 -0.025 0.000 1.200 53 D HN 0.350 nan 8.370 nan 0.000 0.429 54 K N 0.907 121.303 120.400 -0.007 0.000 2.234 54 K HA 0.277 4.597 4.320 -0.000 0.000 0.282 54 K C 0.323 176.919 176.600 -0.006 0.000 1.039 54 K CA -0.859 55.425 56.287 -0.005 0.000 0.928 54 K CB 1.611 34.110 32.500 -0.002 0.000 1.039 54 K HN 0.266 nan 8.250 nan 0.000 0.470 55 K N 1.071 121.467 120.400 -0.006 0.000 2.132 55 K HA 0.390 4.710 4.320 -0.000 0.000 0.240 55 K C -0.307 176.290 176.600 -0.004 0.000 1.036 55 K CA -0.624 55.660 56.287 -0.006 0.000 0.888 55 K CB 0.837 33.333 32.500 -0.006 0.000 1.071 55 K HN 0.753 nan 8.250 nan 0.000 0.502 56 G N 0.802 109.599 108.800 -0.004 0.000 2.719 56 G HA2 0.230 4.190 3.960 -0.000 0.000 0.298 56 G HA3 0.230 4.190 3.960 -0.000 0.000 0.298 56 G C -1.555 173.343 174.900 -0.003 0.000 1.411 56 G CA -1.023 44.075 45.100 -0.003 0.000 0.991 56 G HN 0.585 nan 8.290 nan 0.000 0.509 57 N N 0.746 119.445 118.700 -0.002 0.000 2.454 57 N HA 0.230 4.970 4.740 -0.000 0.000 0.260 57 N C 0.456 175.966 175.510 -0.002 0.000 1.218 57 N CA 0.185 53.234 53.050 -0.001 0.000 0.904 57 N CB 0.935 39.422 38.487 -0.000 0.000 1.065 57 N HN 0.346 nan 8.380 nan 0.000 0.462 58 S N 2.309 118.008 115.700 -0.002 0.000 2.481 58 S HA 0.084 4.554 4.470 -0.000 0.000 0.282 58 S C 1.123 175.722 174.600 -0.001 0.000 1.243 58 S CA -0.289 57.909 58.200 -0.002 0.000 1.078 58 S CB 0.452 63.651 63.200 -0.003 0.000 0.916 58 S HN 0.390 nan 8.310 nan 0.000 0.495 59 R N 2.268 122.767 120.500 -0.001 0.000 2.449 59 R HA 0.095 4.435 4.340 -0.000 0.000 0.262 59 R C 1.909 178.208 176.300 -0.001 0.000 1.006 59 R CA -0.097 56.003 56.100 -0.000 0.000 1.104 59 R CB -0.216 30.084 30.300 -0.000 0.000 1.206 59 R HN 0.798 nan 8.270 nan 0.000 0.538 60 G N 1.113 109.912 108.800 -0.001 0.000 2.464 60 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.214 60 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.214 60 G C 1.326 176.225 174.900 -0.001 0.000 1.218 60 G CA 0.137 45.235 45.100 -0.002 0.000 0.794 60 G HN 0.270 nan 8.290 nan 0.000 0.542 61 R N 0.763 121.264 120.500 0.001 0.000 2.200 61 R HA 0.030 4.370 4.340 -0.000 0.000 0.234 61 R C 2.837 179.140 176.300 0.005 0.000 1.127 61 R CA 0.900 57.001 56.100 0.003 0.000 0.989 61 R CB -0.299 30.004 30.300 0.004 0.000 0.869 61 R HN 0.367 nan 8.270 nan 0.000 0.459 62 A N 1.448 124.271 122.820 0.004 0.000 1.873 62 A HA -0.153 4.167 4.320 -0.000 0.000 0.215 62 A C 2.091 179.679 177.584 0.006 0.000 1.186 62 A CA 1.070 53.111 52.037 0.006 0.000 0.616 62 A CB -0.273 18.730 19.000 0.005 0.000 0.823 62 A HN 0.186 nan 8.150 nan 0.000 0.442 63 R N -0.386 120.116 120.500 0.003 0.000 2.082 63 R HA -0.149 4.191 4.340 -0.000 0.000 0.234 63 R C 2.242 178.543 176.300 0.001 0.000 1.136 63 R CA 1.666 57.766 56.100 0.001 0.000 0.935 63 R CB -0.455 29.843 30.300 -0.003 0.000 0.842 63 R HN 0.660 nan 8.270 nan 0.000 0.430 64 E N 0.173 120.372 120.200 -0.001 0.000 2.147 64 E HA -0.277 4.073 4.350 -0.000 0.000 0.199 64 E C 2.132 178.737 176.600 0.007 0.000 1.005 64 E CA 1.232 57.631 56.400 -0.001 0.000 0.810 64 E CB -0.037 29.663 29.700 -0.000 0.000 0.736 64 E HN 0.214 nan 8.360 nan 0.000 0.460 65 R N 0.473 120.981 120.500 0.013 0.000 2.090 65 R HA -0.128 4.212 4.340 -0.000 0.000 0.228 65 R C 2.160 178.476 176.300 0.026 0.000 1.110 65 R CA 1.235 57.349 56.100 0.023 0.000 0.973 65 R CB 0.047 30.360 30.300 0.022 0.000 0.869 65 R HN 0.193 nan 8.270 nan 0.000 0.440 66 Q N 0.081 119.893 119.800 0.019 0.000 2.167 66 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 66 Q C 1.888 177.902 176.000 0.024 0.000 0.970 66 Q CA 1.569 57.384 55.803 0.020 0.000 0.855 66 Q CB 0.173 28.919 28.738 0.013 0.000 0.911 66 Q HN 0.306 nan 8.270 nan 0.000 0.438 67 K N 0.400 120.808 120.400 0.014 0.000 1.984 67 K HA -0.110 4.210 4.320 -0.000 0.000 0.209 67 K C 2.049 178.668 176.600 0.032 0.000 1.046 67 K CA 0.863 57.154 56.287 0.006 0.000 0.934 67 K CB -0.028 32.458 32.500 -0.024 0.000 0.717 67 K HN -0.003 nan 8.250 nan 0.000 0.438 68 K N 1.091 121.510 120.400 0.031 0.000 2.034 68 K HA -0.187 4.133 4.320 -0.000 0.000 0.214 68 K C 2.208 178.863 176.600 0.091 0.000 1.051 68 K CA 1.569 57.891 56.287 0.058 0.000 0.931 68 K CB -0.305 32.240 32.500 0.075 0.000 0.715 68 K HN 0.183 nan 8.250 nan 0.000 0.446 69 R N 0.119 120.665 120.500 0.076 0.000 2.092 69 R HA -0.016 4.324 4.340 -0.000 0.000 0.231 69 R C 2.325 178.663 176.300 0.063 0.000 1.119 69 R CA 1.064 57.207 56.100 0.071 0.000 0.970 69 R CB -0.298 30.032 30.300 0.051 0.000 0.864 69 R HN 0.199 nan 8.270 nan 0.000 0.440 70 A N 0.018 122.877 122.820 0.065 0.000 2.121 70 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 70 A C 1.585 179.229 177.584 0.100 0.000 1.154 70 A CA 0.825 52.900 52.037 0.063 0.000 0.679 70 A CB -0.355 18.676 19.000 0.052 0.000 0.795 70 A HN 0.463 nan 8.150 nan 0.000 0.458 71 Y N -0.268 120.006 120.300 -0.043 0.000 2.466 71 Y HA 0.357 4.907 4.550 -0.000 0.000 0.272 71 Y C 1.426 177.318 175.900 -0.013 0.000 1.169 71 Y CA 0.098 58.152 58.100 -0.077 0.000 1.285 71 Y CB -0.150 38.199 38.460 -0.185 0.000 1.078 71 Y HN 0.419 nan 8.280 nan 0.000 0.523 72 G N -0.246 108.523 108.800 -0.052 0.000 2.176 72 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.232 72 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.232 72 G C -0.112 174.910 174.900 0.203 0.000 0.986 72 G CA 0.234 45.336 45.100 0.003 0.000 0.643 72 G HN 0.468 nan 8.290 nan 0.000 0.522 73 H N -0.444 118.588 119.070 -0.063 0.000 2.570 73 H HA 0.684 5.240 4.556 -0.000 0.000 0.342 73 H C 1.331 176.662 175.328 0.005 0.000 1.245 73 H CA 0.197 56.235 56.048 -0.018 0.000 1.318 73 H CB 0.465 30.250 29.762 0.039 0.000 1.694 73 H HN 0.299 nan 8.280 nan 0.000 0.592 74 Q N -0.772 119.104 119.800 0.126 0.000 2.452 74 Q HA -0.226 4.114 4.340 -0.000 0.000 0.248 74 Q C -0.313 175.711 176.000 0.039 0.000 0.874 74 Q CA 1.021 56.865 55.803 0.069 0.000 1.208 74 Q CB -1.010 27.776 28.738 0.079 0.000 1.569 74 Q HN 0.578 nan 8.270 nan 0.000 0.579 75 K N 0.292 120.708 120.400 0.026 0.000 2.726 75 K HA 0.278 4.598 4.320 -0.000 0.000 0.209 75 K C 0.567 177.165 176.600 -0.004 0.000 1.082 75 K CA 0.265 56.559 56.287 0.012 0.000 1.081 75 K CB 1.078 33.587 32.500 0.015 0.000 0.830 75 K HN 0.225 nan 8.250 nan 0.000 0.470 76 G N 0.117 108.911 108.800 -0.010 0.000 2.539 76 G HA2 0.251 4.211 3.960 -0.000 0.000 0.258 76 G HA3 0.251 4.211 3.960 -0.000 0.000 0.258 76 G C 1.115 176.008 174.900 -0.011 0.000 1.202 76 G CA -0.170 44.919 45.100 -0.019 0.000 0.851 76 G HN 0.205 nan 8.290 nan 0.000 0.556 77 A N 0.720 123.532 122.820 -0.013 0.000 2.054 77 A HA -0.077 4.243 4.320 -0.000 0.000 0.223 77 A C 2.427 180.008 177.584 -0.006 0.000 1.169 77 A CA 2.393 54.425 52.037 -0.009 0.000 0.655 77 A CB -0.645 18.349 19.000 -0.010 0.000 0.812 77 A HN 1.189 nan 8.150 nan 0.000 0.462 78 G N -2.281 106.515 108.800 -0.006 0.000 2.920 78 G HA2 0.188 4.148 3.960 -0.000 0.000 0.208 78 G HA3 0.188 4.148 3.960 -0.000 0.000 0.208 78 G C 1.127 176.027 174.900 -0.000 0.000 1.159 78 G CA 0.922 46.020 45.100 -0.003 0.000 0.784 78 G HN 0.464 nan 8.290 nan 0.000 0.535 79 S N -0.545 115.155 115.700 0.000 0.000 2.629 79 S HA 0.275 4.745 4.470 -0.000 0.000 0.236 79 S C 0.788 175.391 174.600 0.005 0.000 1.010 79 S CA -0.523 57.680 58.200 0.004 0.000 0.981 79 S CB 0.509 63.714 63.200 0.008 0.000 0.919 79 S HN 0.309 nan 8.310 nan 0.000 0.514 80 R N 0.789 121.290 120.500 0.002 0.000 2.368 80 R HA 0.450 4.790 4.340 -0.000 0.000 0.302 80 R C 0.383 176.685 176.300 0.002 0.000 1.002 80 R CA -0.346 55.755 56.100 0.003 0.000 0.929 80 R CB 0.975 31.276 30.300 0.001 0.000 1.073 80 R HN -0.114 nan 8.270 nan 0.000 0.464 81 K N 0.756 121.158 120.400 0.003 0.000 2.380 81 K HA 0.198 4.518 4.320 -0.000 0.000 0.200 81 K C 0.580 177.181 176.600 0.003 0.000 1.201 81 K CA 0.429 56.718 56.287 0.003 0.000 0.916 81 K CB 0.669 33.171 32.500 0.004 0.000 1.187 81 K HN 0.698 nan 8.250 nan 0.000 0.498 82 G N 0.989 109.791 108.800 0.003 0.000 2.448 82 G HA2 0.256 4.216 3.960 -0.000 0.000 0.285 82 G HA3 0.256 4.216 3.960 -0.000 0.000 0.285 82 G C -0.684 174.218 174.900 0.002 0.000 1.176 82 G CA -0.334 44.768 45.100 0.003 0.000 0.852 82 G HN 0.060 nan 8.290 nan 0.000 0.530 83 K N 0.326 120.727 120.400 0.002 0.000 2.339 83 K HA 0.288 4.608 4.320 -0.000 0.000 0.260 83 K C 1.589 178.190 176.600 0.002 0.000 0.989 83 K CA 0.804 57.091 56.287 0.001 0.000 0.888 83 K CB 0.434 32.934 32.500 0.000 0.000 0.983 83 K HN 0.409 nan 8.250 nan 0.000 0.515 84 A N 1.963 124.784 122.820 0.002 0.000 1.845 84 A HA -0.073 4.247 4.320 -0.000 0.000 0.215 84 A C 2.035 179.622 177.584 0.006 0.000 1.195 84 A CA 2.029 54.068 52.037 0.003 0.000 0.616 84 A CB -1.476 17.525 19.000 0.002 0.000 0.832 84 A HN 0.861 nan 8.150 nan 0.000 0.443 85 G N -1.175 107.628 108.800 0.005 0.000 2.586 85 G HA2 0.116 4.076 3.960 -0.000 0.000 0.215 85 G HA3 0.116 4.076 3.960 -0.000 0.000 0.215 85 G C 1.343 176.248 174.900 0.008 0.000 1.128 85 G CA 1.283 46.388 45.100 0.007 0.000 0.774 85 G HN 0.789 nan 8.290 nan 0.000 0.543 86 A N 0.710 123.534 122.820 0.007 0.000 1.911 86 A HA 0.213 4.533 4.320 -0.000 0.000 0.212 86 A C 2.392 179.981 177.584 0.009 0.000 1.189 86 A CA 0.815 52.856 52.037 0.007 0.000 0.639 86 A CB -0.141 18.862 19.000 0.005 0.000 0.839 86 A HN 0.304 nan 8.150 nan 0.000 0.449 87 R N -0.872 119.633 120.500 0.008 0.000 2.115 87 R HA -0.026 4.314 4.340 -0.000 0.000 0.230 87 R C 0.840 177.147 176.300 0.011 0.000 1.111 87 R CA 1.300 57.405 56.100 0.009 0.000 0.976 87 R CB -0.016 30.289 30.300 0.008 0.000 0.870 87 R HN 0.655 nan 8.270 nan 0.000 0.445 88 Q N 0.818 120.626 119.800 0.013 0.000 2.269 88 Q HA 0.134 4.474 4.340 -0.000 0.000 0.263 88 Q C -1.494 174.518 176.000 0.021 0.000 0.983 88 Q CA -0.631 55.182 55.803 0.017 0.000 0.777 88 Q CB 1.336 30.085 28.738 0.018 0.000 1.273 88 Q HN -0.073 nan 8.270 nan 0.000 0.440 89 N N 2.227 120.942 118.700 0.025 0.000 2.431 89 N HA -0.015 4.725 4.740 -0.000 0.000 0.265 89 N C 0.637 176.173 175.510 0.043 0.000 1.184 89 N CA 0.848 53.915 53.050 0.029 0.000 0.943 89 N CB 1.293 39.798 38.487 0.030 0.000 1.080 89 N HN 0.839 nan 8.380 nan 0.000 0.477 90 S N 4.957 120.682 115.700 0.041 0.000 2.363 90 S HA -0.173 4.297 4.470 -0.000 0.000 0.218 90 S C 1.736 176.396 174.600 0.099 0.000 1.035 90 S CA 0.743 58.978 58.200 0.058 0.000 1.043 90 S CB -0.397 62.822 63.200 0.031 0.000 0.986 90 S HN 0.621 nan 8.310 nan 0.000 0.423 91 K N 1.426 121.874 120.400 0.079 0.000 2.097 91 K HA -0.258 4.062 4.320 -0.000 0.000 0.214 91 K C 2.280 178.993 176.600 0.187 0.000 1.052 91 K CA 2.333 58.692 56.287 0.121 0.000 0.932 91 K CB -0.724 31.816 32.500 0.066 0.000 0.716 91 K HN 0.699 nan 8.250 nan 0.000 0.455 92 E N 0.174 120.441 120.200 0.113 0.000 2.085 92 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 92 E C 1.744 178.393 176.600 0.082 0.000 0.994 92 E CA 1.883 58.335 56.400 0.086 0.000 0.801 92 E CB -0.157 29.575 29.700 0.053 0.000 0.743 92 E HN 0.345 nan 8.360 nan 0.000 0.453 93 D N -0.285 120.171 120.400 0.092 0.000 2.117 93 D HA -0.191 4.449 4.640 -0.000 0.000 0.197 93 D C 1.609 177.967 176.300 0.097 0.000 0.987 93 D CA 1.297 55.342 54.000 0.076 0.000 0.829 93 D CB -0.330 40.517 40.800 0.078 0.000 0.961 93 D HN 0.448 nan 8.370 nan 0.000 0.460 94 W N 1.550 122.844 121.300 -0.011 0.000 2.425 94 W HA -0.091 4.569 4.660 0.000 0.000 0.277 94 W C 1.226 177.735 176.519 -0.017 0.000 1.231 94 W CA 0.990 58.326 57.345 -0.015 0.000 1.248 94 W CB -0.110 29.340 29.460 -0.017 0.000 1.117 94 W HN 0.080 nan 8.180 nan 0.000 0.568 95 E N 0.391 120.519 120.200 -0.121 0.000 2.072 95 E HA -0.180 4.170 4.350 -0.000 0.000 0.190 95 E C 2.413 178.867 176.600 -0.244 0.000 0.982 95 E CA 1.454 57.710 56.400 -0.240 0.000 0.803 95 E CB -0.479 29.211 29.700 -0.016 0.000 0.755 95 E HN 0.049 nan 8.360 nan 0.000 0.453 96 S N 0.721 116.340 115.700 -0.134 0.000 2.359 96 S HA -0.220 4.250 4.470 -0.000 0.000 0.222 96 S C 1.936 176.436 174.600 -0.167 0.000 1.038 96 S CA 1.369 59.503 58.200 -0.110 0.000 1.051 96 S CB -0.035 63.133 63.200 -0.054 0.000 0.944 96 S HN 0.139 nan 8.310 nan 0.000 0.433 97 R N 0.419 120.804 120.500 -0.192 0.000 2.109 97 R HA -0.032 4.308 4.340 -0.000 0.000 0.227 97 R C 2.307 178.402 176.300 -0.342 0.000 1.132 97 R CA 1.608 57.579 56.100 -0.215 0.000 0.907 97 R CB -0.904 29.304 30.300 -0.153 0.000 0.825 97 R HN 0.370 nan 8.270 nan 0.000 0.432 98 I N 1.566 121.753 120.570 -0.638 0.000 2.367 98 I HA -0.313 3.857 4.170 -0.000 0.000 0.256 98 I C 2.154 177.998 176.117 -0.455 0.000 1.132 98 I CA 1.597 62.452 61.300 -0.741 0.000 1.397 98 I CB -0.438 36.686 38.000 -1.460 0.000 1.074 98 I HN 0.235 nan 8.210 nan 0.000 0.435 99 R N -0.134 120.154 120.500 -0.354 0.000 2.062 99 R HA -0.046 4.294 4.340 -0.000 0.000 0.226 99 R C 2.353 178.559 176.300 -0.157 0.000 1.125 99 R CA 1.340 57.311 56.100 -0.214 0.000 0.966 99 R CB -0.354 29.852 30.300 -0.157 0.000 0.861 99 R HN 0.373 nan 8.270 nan 0.000 0.433 100 A N 1.156 123.886 122.820 -0.150 0.000 1.883 100 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 100 A C 2.056 179.572 177.584 -0.113 0.000 1.186 100 A CA 1.447 53.420 52.037 -0.106 0.000 0.624 100 A CB -0.535 18.408 19.000 -0.094 0.000 0.822 100 A HN 0.342 nan 8.150 nan 0.000 0.444 101 Q N -0.995 118.712 119.800 -0.155 0.000 2.096 101 Q HA -0.166 4.174 4.340 -0.000 0.000 0.204 101 Q C 2.325 178.231 176.000 -0.157 0.000 0.982 101 Q CA 1.646 57.350 55.803 -0.165 0.000 0.850 101 Q CB -0.154 28.472 28.738 -0.187 0.000 0.901 101 Q HN 0.617 nan 8.270 nan 0.000 0.422 102 R N -0.642 119.749 120.500 -0.182 0.000 2.189 102 R HA -0.031 4.309 4.340 -0.000 0.000 0.218 102 R C 2.093 178.403 176.300 0.017 0.000 1.074 102 R CA 1.189 57.210 56.100 -0.133 0.000 0.991 102 R CB 0.068 30.245 30.300 -0.205 0.000 0.883 102 R HN 0.182 nan 8.270 nan 0.000 0.457 103 T N 0.720 115.262 114.554 -0.019 0.000 2.809 103 T HA -0.098 4.252 4.350 -0.000 0.000 0.260 103 T C 1.590 176.304 174.700 0.022 0.000 1.039 103 T CA 1.119 63.225 62.100 0.011 0.000 1.141 103 T CB -0.015 68.842 68.868 -0.017 0.000 0.869 103 T HN 0.049 nan 8.240 nan 0.000 0.437 104 K N 1.667 122.062 120.400 -0.008 0.000 1.987 104 K HA -0.041 4.279 4.320 -0.000 0.000 0.216 104 K C 2.087 178.710 176.600 0.038 0.000 1.051 104 K CA 1.530 57.812 56.287 -0.007 0.000 0.942 104 K CB -0.983 31.488 32.500 -0.047 0.000 0.722 104 K HN 0.271 nan 8.250 nan 0.000 0.444 105 L N 0.299 121.565 121.223 0.071 0.000 2.051 105 L HA -0.256 4.084 4.340 -0.000 0.000 0.214 105 L C 2.808 179.847 176.870 0.281 0.000 1.076 105 L CA 1.974 56.940 54.840 0.210 0.000 0.758 105 L CB -0.627 41.589 42.059 0.262 0.000 0.890 105 L HN 0.337 nan 8.230 nan 0.000 0.433 106 R N 0.431 121.082 120.500 0.251 0.000 2.091 106 R HA -0.193 4.147 4.340 -0.000 0.000 0.238 106 R C 2.143 178.438 176.300 -0.008 0.000 1.136 106 R CA 1.789 57.944 56.100 0.092 0.000 0.959 106 R CB -0.058 30.302 30.300 0.100 0.000 0.856 106 R HN 0.507 nan 8.270 nan 0.000 0.437 107 E N 0.619 120.829 120.200 0.017 0.000 2.006 107 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 107 E C 2.178 178.771 176.600 -0.012 0.000 0.993 107 E CA 1.425 57.822 56.400 -0.006 0.000 0.808 107 E CB -0.327 29.373 29.700 -0.001 0.000 0.764 107 E HN 0.315 nan 8.360 nan 0.000 0.449 108 L N 0.827 122.055 121.223 0.008 0.000 2.151 108 L HA -0.273 4.067 4.340 -0.000 0.000 0.215 108 L C 2.797 179.662 176.870 -0.008 0.000 1.084 108 L CA 1.322 56.168 54.840 0.010 0.000 0.764 108 L CB -0.594 41.486 42.059 0.034 0.000 0.891 108 L HN 0.155 nan 8.230 nan 0.000 0.435 109 R N 0.253 120.729 120.500 -0.041 0.000 2.070 109 R HA -0.162 4.178 4.340 -0.000 0.000 0.232 109 R C 2.040 178.282 176.300 -0.098 0.000 1.138 109 R CA 1.991 58.023 56.100 -0.115 0.000 0.936 109 R CB -0.144 29.954 30.300 -0.337 0.000 0.839 109 R HN 0.418 nan 8.270 nan 0.000 0.429 110 D N 0.189 120.532 120.400 -0.095 0.000 2.084 110 D HA -0.227 4.413 4.640 -0.000 0.000 0.194 110 D C 1.570 177.844 176.300 -0.044 0.000 0.990 110 D CA 1.173 55.131 54.000 -0.069 0.000 0.826 110 D CB -0.427 40.338 40.800 -0.058 0.000 0.971 110 D HN 0.435 nan 8.370 nan 0.000 0.453 111 E N 0.448 120.628 120.200 -0.034 0.000 2.448 111 E HA -0.157 4.193 4.350 -0.000 0.000 0.203 111 E C 1.293 177.882 176.600 -0.018 0.000 1.046 111 E CA 0.931 57.318 56.400 -0.021 0.000 0.871 111 E CB -0.214 29.477 29.700 -0.015 0.000 0.790 111 E HN 0.381 nan 8.360 nan 0.000 0.545 112 G N -0.641 108.145 108.800 -0.024 0.000 2.304 112 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.252 112 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.252 112 G C 1.120 176.016 174.900 -0.006 0.000 1.014 112 G CA 0.759 45.849 45.100 -0.017 0.000 0.619 112 G HN 0.387 nan 8.290 nan 0.000 0.525 113 T N 0.476 115.029 114.554 -0.002 0.000 2.802 113 T HA 0.081 4.431 4.350 -0.000 0.000 0.269 113 T C 1.013 175.725 174.700 0.020 0.000 1.062 113 T CA 1.428 63.533 62.100 0.008 0.000 1.133 113 T CB 0.037 68.910 68.868 0.009 0.000 0.852 113 T HN 0.461 nan 8.240 nan 0.000 0.485 114 L N 1.068 122.306 121.223 0.025 0.000 2.386 114 L HA 0.425 4.765 4.340 -0.000 0.000 0.271 114 L C -0.039 176.855 176.870 0.041 0.000 0.993 114 L CA -0.944 53.927 54.840 0.052 0.000 0.819 114 L CB 2.196 44.315 42.059 0.100 0.000 1.294 114 L HN 0.033 nan 8.230 nan 0.000 0.414 115 S N -0.002 115.731 115.700 0.055 0.000 2.554 115 S HA 0.270 4.740 4.470 -0.000 0.000 0.278 115 S C 0.262 174.910 174.600 0.079 0.000 1.242 115 S CA -0.793 57.432 58.200 0.043 0.000 1.051 115 S CB 1.378 64.601 63.200 0.038 0.000 0.986 115 S HN 0.577 nan 8.310 nan 0.000 0.502 116 S N 2.472 118.201 115.700 0.048 0.000 3.638 116 S HA 0.258 4.728 4.470 -0.000 0.000 0.225 116 S C 0.963 175.628 174.600 0.109 0.000 1.069 116 S CA -0.138 58.114 58.200 0.087 0.000 1.170 116 S CB -1.477 61.732 63.200 0.015 0.000 1.603 116 S HN 1.283 nan 8.310 nan 0.000 0.518 117 S N 1.022 116.806 115.700 0.140 0.000 1.962 117 S HA -0.086 4.384 4.470 -0.000 0.000 0.193 117 S C 1.221 175.886 174.600 0.109 0.000 0.756 117 S CA -0.237 58.023 58.200 0.099 0.000 1.439 117 S CB -0.622 62.619 63.200 0.068 0.000 0.887 117 S HN 0.485 nan 8.310 nan 0.000 0.347 118 Q N 0.428 120.305 119.800 0.127 0.000 2.137 118 Q HA 0.116 4.456 4.340 -0.000 0.000 0.198 118 Q C 1.843 177.936 176.000 0.155 0.000 0.960 118 Q CA 1.351 57.230 55.803 0.127 0.000 0.847 118 Q CB -0.365 28.442 28.738 0.115 0.000 0.915 118 Q HN 0.690 nan 8.270 nan 0.000 0.448 119 Y N 2.228 122.563 120.300 0.059 0.000 2.109 119 Y HA -0.185 4.365 4.550 -0.000 0.000 0.285 119 Y C 2.374 178.329 175.900 0.093 0.000 1.131 119 Y CA 1.695 59.836 58.100 0.070 0.000 1.121 119 Y CB -0.072 38.411 38.460 0.039 0.000 0.987 119 Y HN -0.109 nan 8.280 nan 0.000 0.495 120 R N 1.081 121.621 120.500 0.067 0.000 2.355 120 R HA -0.150 4.190 4.340 -0.000 0.000 0.219 120 R C 1.654 177.941 176.300 -0.020 0.000 1.107 120 R CA 1.638 57.708 56.100 -0.051 0.000 1.021 120 R CB -0.766 29.563 30.300 0.049 0.000 0.852 120 R HN 0.629 nan 8.270 nan 0.000 0.475 121 D N -1.226 119.189 120.400 0.026 0.000 2.490 121 D HA -0.004 4.636 4.640 -0.000 0.000 0.244 121 D C 1.652 178.004 176.300 0.086 0.000 0.979 121 D CA 0.417 54.457 54.000 0.066 0.000 0.924 121 D CB 0.286 41.143 40.800 0.095 0.000 1.075 121 D HN 0.245 nan 8.370 nan 0.000 0.488 122 L N 0.414 121.685 121.223 0.079 0.000 2.056 122 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 122 L C 2.623 179.539 176.870 0.076 0.000 1.078 122 L CA 1.031 55.932 54.840 0.103 0.000 0.749 122 L CB -0.678 41.395 42.059 0.024 0.000 0.901 122 L HN 0.140 nan 8.230 nan 0.000 0.433 123 Y N 1.273 121.430 120.300 -0.238 0.000 2.081 123 Y HA -0.365 4.185 4.550 -0.000 0.000 0.280 123 Y C 2.400 178.240 175.900 -0.100 0.000 1.163 123 Y CA 2.003 59.935 58.100 -0.280 0.000 1.135 123 Y CB -0.107 37.998 38.460 -0.592 0.000 0.970 123 Y HN 0.232 nan 8.280 nan 0.000 0.498 124 D N -0.093 120.449 120.400 0.236 0.000 2.263 124 D HA -0.139 4.501 4.640 -0.000 0.000 0.208 124 D C 1.854 178.206 176.300 0.088 0.000 0.971 124 D CA 1.198 55.303 54.000 0.174 0.000 0.867 124 D CB -0.106 40.762 40.800 0.114 0.000 0.929 124 D HN 0.474 nan 8.370 nan 0.000 0.492 125 K N 0.392 120.843 120.400 0.086 0.000 2.076 125 K HA 0.066 4.386 4.320 -0.000 0.000 0.204 125 K C 2.130 178.738 176.600 0.014 0.000 1.051 125 K CA 0.709 57.007 56.287 0.017 0.000 0.949 125 K CB 0.112 32.620 32.500 0.012 0.000 0.726 125 K HN -0.035 nan 8.250 nan 0.000 0.443 126 A N 1.103 124.034 122.820 0.185 0.000 1.902 126 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 126 A C 2.337 179.979 177.584 0.097 0.000 1.181 126 A CA 1.881 54.041 52.037 0.204 0.000 0.623 126 A CB -1.183 17.863 19.000 0.076 0.000 0.818 126 A HN 0.418 nan 8.150 nan 0.000 0.443 127 G N -0.872 107.948 108.800 0.033 0.000 2.498 127 G HA2 0.078 4.038 3.960 -0.000 0.000 0.219 127 G HA3 0.078 4.038 3.960 -0.000 0.000 0.219 127 G C 1.211 176.211 174.900 0.167 0.000 1.119 127 G CA 1.106 46.284 45.100 0.130 0.000 0.766 127 G HN 0.768 nan 8.290 nan 0.000 0.552 128 G N -0.656 108.189 108.800 0.075 0.000 3.042 128 G HA2 0.391 4.351 3.960 -0.000 0.000 0.212 128 G HA3 0.391 4.351 3.960 -0.000 0.000 0.212 128 G C 1.094 175.990 174.900 -0.007 0.000 1.166 128 G CA 0.402 45.507 45.100 0.009 0.000 0.767 128 G HN 1.280 nan 8.290 nan 0.000 0.546 129 G N 0.494 109.347 108.800 0.088 0.000 2.256 129 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.272 129 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.272 129 G C 0.764 175.614 174.900 -0.083 0.000 1.076 129 G CA 0.384 45.549 45.100 0.108 0.000 0.882 129 G HN 0.373 nan 8.290 nan 0.000 0.497 130 E N -1.123 118.906 120.200 -0.285 0.000 2.318 130 E HA 0.143 4.493 4.350 -0.000 0.000 0.193 130 E C 0.544 176.653 176.600 -0.817 0.000 0.998 130 E CA 0.596 56.613 56.400 -0.638 0.000 0.859 130 E CB 0.159 29.255 29.700 -1.007 0.000 0.812 130 E HN 0.625 nan 8.360 nan 0.000 0.492 131 F N 1.054 120.959 119.950 -0.076 0.000 2.444 131 F HA 0.236 4.763 4.527 -0.000 0.000 0.342 131 F C 1.224 177.009 175.800 -0.025 0.000 1.121 131 F CA -0.994 56.964 58.000 -0.069 0.000 0.997 131 F CB 1.432 40.372 39.000 -0.099 0.000 1.130 131 F HN -0.302 nan 8.300 nan 0.000 0.454 132 D N 0.895 121.377 120.400 0.136 0.000 2.077 132 D HA -0.089 4.551 4.640 -0.000 0.000 0.193 132 D C 0.996 177.345 176.300 0.082 0.000 0.989 132 D CA 1.557 55.612 54.000 0.092 0.000 0.831 132 D CB -0.076 40.764 40.800 0.067 0.000 0.979 132 D HN 0.497 nan 8.370 nan 0.000 0.449 133 S N -1.300 114.447 115.700 0.079 0.000 2.745 133 S HA 0.403 4.873 4.470 -0.000 0.000 0.306 133 S C 1.100 175.711 174.600 0.017 0.000 1.137 133 S CA -0.793 57.428 58.200 0.033 0.000 0.900 133 S CB 1.762 64.975 63.200 0.022 0.000 1.176 133 S HN -0.110 nan 8.310 nan 0.000 0.520 134 V N 1.289 121.188 119.914 -0.025 0.000 2.343 134 V HA -0.117 4.003 4.120 -0.000 0.000 0.247 134 V C 3.006 179.076 176.094 -0.039 0.000 1.051 134 V CA 2.419 64.683 62.300 -0.059 0.000 1.036 134 V CB -1.771 30.017 31.823 -0.058 0.000 0.654 134 V HN 0.981 nan 8.190 nan 0.000 0.451 135 A N 0.332 123.147 122.820 -0.008 0.000 1.859 135 A HA -0.368 3.952 4.320 -0.000 0.000 0.217 135 A C 2.075 179.678 177.584 0.032 0.000 1.198 135 A CA 2.535 54.577 52.037 0.009 0.000 0.629 135 A CB -0.954 18.056 19.000 0.017 0.000 0.830 135 A HN 0.572 nan 8.150 nan 0.000 0.446 136 D N -0.983 119.455 120.400 0.063 0.000 2.182 136 D HA -0.145 4.495 4.640 -0.000 0.000 0.201 136 D C 1.740 178.140 176.300 0.167 0.000 0.986 136 D CA 1.280 55.356 54.000 0.128 0.000 0.847 136 D CB -0.174 40.719 40.800 0.154 0.000 0.942 136 D HN 0.306 nan 8.370 nan 0.000 0.467 137 L N 0.845 122.082 121.223 0.024 0.000 1.976 137 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 137 L C 1.943 178.727 176.870 -0.143 0.000 1.071 137 L CA 1.831 56.480 54.840 -0.319 0.000 0.746 137 L CB -0.742 41.000 42.059 -0.529 0.000 0.890 137 L HN 0.049 nan 8.230 nan 0.000 0.432 138 E N -0.430 119.726 120.200 -0.073 0.000 2.033 138 E HA -0.288 4.062 4.350 -0.000 0.000 0.199 138 E C 2.265 178.892 176.600 0.045 0.000 1.011 138 E CA 1.645 58.033 56.400 -0.019 0.000 0.815 138 E CB -0.319 29.372 29.700 -0.015 0.000 0.755 138 E HN 0.453 nan 8.360 nan 0.000 0.451 139 R N -0.072 120.469 120.500 0.068 0.000 2.159 139 R HA -0.262 4.078 4.340 -0.000 0.000 0.252 139 R C 2.408 178.788 176.300 0.134 0.000 1.144 139 R CA 2.132 58.286 56.100 0.090 0.000 0.961 139 R CB -0.674 29.687 30.300 0.102 0.000 0.877 139 R HN 0.341 nan 8.270 nan 0.000 0.444 140 Y N 1.279 121.626 120.300 0.078 0.000 2.145 140 Y HA -0.191 4.359 4.550 0.000 0.000 0.286 140 Y C 2.130 178.074 175.900 0.073 0.000 1.145 140 Y CA 1.648 59.824 58.100 0.127 0.000 1.148 140 Y CB -0.253 38.399 38.460 0.320 0.000 0.981 140 Y HN -0.034 nan 8.280 nan 0.000 0.507 141 I N 0.415 121.121 120.570 0.226 0.000 2.185 141 I HA -0.351 3.819 4.170 -0.000 0.000 0.246 141 I C 0.533 176.640 176.117 -0.017 0.000 1.088 141 I CA 1.590 62.948 61.300 0.096 0.000 1.347 141 I CB -0.602 37.430 38.000 0.054 0.000 1.041 141 I HN 0.206 nan 8.210 nan 0.000 0.415 142 D N 2.686 123.078 120.400 -0.013 0.000 2.736 142 D HA 0.343 4.983 4.640 -0.000 0.000 0.228 142 D C 0.669 176.928 176.300 -0.067 0.000 1.077 142 D CA 0.854 54.837 54.000 -0.028 0.000 1.096 142 D CB -0.588 40.207 40.800 -0.009 0.000 1.138 142 D HN 0.406 nan 8.370 nan 0.000 0.461 143 A N 0.000 122.753 122.820 -0.111 0.000 2.254 143 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 143 A CA 0.000 51.950 52.037 -0.145 0.000 0.836 143 A CB 0.000 18.952 19.000 -0.079 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486