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 3od9_1_B DATA FIRST_RESID 22 DATA SEQUENCE GFFKQLTLPS GQVVTVSEGR GEPASTGSYD VRLYSGANPQ FPLDQFIDGK DATA SEQUENCE VLPRDGSIKE LKLLDLNGDK QPELIVVVES AGXXSYLSAD AFTLNPQEGL DATA SEQUENCE DSFNHVEGLA PNEDVIQALK TP 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 22 G HA2 0.000 nan 3.960 nan 0.000 0.244 22 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 22 G C 0.000 175.015 174.900 0.191 0.000 0.946 22 G CA 0.000 45.184 45.100 0.140 0.000 0.502 23 F N 2.819 122.827 119.950 0.097 0.000 2.608 23 F HA 0.596 5.122 4.527 -0.002 0.000 0.380 23 F C -0.404 175.514 175.800 0.197 0.000 1.083 23 F CA 0.244 58.307 58.000 0.105 0.000 1.266 23 F CB 0.437 39.472 39.000 0.058 0.000 1.076 23 F HN 0.378 nan 8.300 nan 0.000 0.574 24 F N 7.283 126.995 119.950 -0.397 0.000 2.607 24 F HA 0.474 5.000 4.527 -0.001 0.000 0.322 24 F C -1.509 174.040 175.800 -0.419 0.000 1.176 24 F CA -0.815 57.057 58.000 -0.213 0.000 0.977 24 F CB 1.124 40.071 39.000 -0.088 0.000 1.242 24 F HN 0.462 nan 8.300 nan 0.000 0.465 25 K N 4.877 124.713 120.400 -0.940 0.000 2.501 25 K HA 0.361 4.681 4.320 -0.001 0.000 0.252 25 K C -1.861 174.339 176.600 -0.667 0.000 0.934 25 K CA -0.690 55.164 56.287 -0.722 0.000 0.797 25 K CB 2.172 34.436 32.500 -0.393 0.000 1.270 25 K HN 0.804 nan 8.250 nan 0.000 0.431 26 Q N 5.062 124.569 119.800 -0.488 0.000 2.316 26 Q HA 0.478 4.817 4.340 -0.001 0.000 0.264 26 Q C -1.489 174.431 176.000 -0.133 0.000 0.987 26 Q CA -0.762 54.872 55.803 -0.281 0.000 0.852 26 Q CB 1.173 29.790 28.738 -0.201 0.000 1.287 26 Q HN 0.575 nan 8.270 nan 0.000 0.448 27 L N 2.299 123.480 121.223 -0.069 0.000 2.354 27 L HA 0.600 4.939 4.340 -0.001 0.000 0.269 27 L C -0.680 176.185 176.870 -0.008 0.000 1.005 27 L CA -0.824 53.997 54.840 -0.031 0.000 0.819 27 L CB 2.564 44.616 42.059 -0.012 0.000 1.311 27 L HN 0.631 nan 8.230 nan 0.000 0.423 28 T N 2.832 117.382 114.554 -0.006 0.000 2.809 28 T HA 0.529 4.878 4.350 -0.001 0.000 0.284 28 T C -0.248 174.456 174.700 0.006 0.000 0.992 28 T CA -0.535 61.568 62.100 0.005 0.000 0.957 28 T CB 1.369 70.236 68.868 -0.001 0.000 0.942 28 T HN 0.088 nan 8.240 nan 0.000 0.439 29 L N 4.853 126.084 121.223 0.014 0.000 2.466 29 L HA 0.333 4.672 4.340 -0.001 0.000 0.257 29 L C -1.173 175.702 176.870 0.008 0.000 1.189 29 L CA -1.862 52.983 54.840 0.010 0.000 0.813 29 L CB 0.066 42.132 42.059 0.012 0.000 1.118 29 L HN 0.359 nan 8.230 nan 0.000 0.471 30 P HA -0.128 nan 4.420 nan 0.000 0.220 30 P C 1.410 178.713 177.300 0.006 0.000 1.148 30 P CA 1.215 64.317 63.100 0.003 0.000 0.803 30 P CB 0.141 31.842 31.700 0.000 0.000 0.782 31 S N -1.889 113.816 115.700 0.008 0.000 2.447 31 S HA 0.063 4.532 4.470 -0.001 0.000 0.233 31 S C 1.826 176.436 174.600 0.016 0.000 1.006 31 S CA 1.189 59.395 58.200 0.011 0.000 0.957 31 S CB -1.159 62.048 63.200 0.010 0.000 0.773 31 S HN 0.296 nan 8.310 nan 0.000 0.507 32 G N 0.037 108.849 108.800 0.019 0.000 2.238 32 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.217 32 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.217 32 G C -0.061 174.862 174.900 0.037 0.000 0.996 32 G CA -0.086 45.029 45.100 0.026 0.000 0.632 32 G HN 0.557 nan 8.290 nan 0.000 0.503 33 Q N 0.256 120.078 119.800 0.037 0.000 2.386 33 Q HA 0.442 4.781 4.340 -0.001 0.000 0.282 33 Q C -0.145 175.893 176.000 0.064 0.000 1.050 33 Q CA 0.494 56.328 55.803 0.052 0.000 0.918 33 Q CB 1.693 30.453 28.738 0.036 0.000 1.266 33 Q HN 0.258 nan 8.270 nan 0.000 0.423 34 V N 2.528 122.508 119.914 0.110 0.000 2.604 34 V HA 0.488 4.607 4.120 -0.001 0.000 0.305 34 V C -0.599 175.615 176.094 0.201 0.000 1.043 34 V CA -0.671 61.702 62.300 0.122 0.000 0.888 34 V CB 1.948 33.829 31.823 0.097 0.000 0.995 34 V HN 0.521 nan 8.190 nan 0.000 0.429 35 V N 4.483 124.479 119.914 0.136 0.000 2.735 35 V HA 0.854 4.973 4.120 -0.001 0.000 0.310 35 V C -0.098 176.061 176.094 0.109 0.000 1.061 35 V CA 0.007 62.399 62.300 0.152 0.000 0.913 35 V CB 2.673 34.534 31.823 0.063 0.000 1.005 35 V HN 1.094 nan 8.190 nan 0.000 0.428 36 T N 3.158 117.816 114.554 0.175 0.000 2.885 36 T HA 0.830 5.179 4.350 -0.001 0.000 0.285 36 T C -1.026 173.721 174.700 0.078 0.000 1.019 36 T CA -0.696 61.428 62.100 0.042 0.000 1.010 36 T CB 1.701 70.652 68.868 0.138 0.000 1.022 36 T HN 0.624 nan 8.240 nan 0.000 0.466 37 V N 2.130 122.055 119.914 0.018 0.000 2.531 37 V HA 0.698 4.817 4.120 -0.001 0.000 0.301 37 V C -0.375 175.895 176.094 0.293 0.000 1.034 37 V CA -0.708 61.691 62.300 0.166 0.000 0.865 37 V CB 1.974 33.885 31.823 0.146 0.000 0.995 37 V HN 1.128 nan 8.190 nan 0.000 0.424 38 S N 2.993 118.913 115.700 0.367 0.000 2.538 38 S HA 0.495 4.964 4.470 -0.001 0.000 0.288 38 S C -0.611 174.210 174.600 0.367 0.000 1.108 38 S CA -0.796 57.666 58.200 0.436 0.000 0.971 38 S CB 1.876 65.321 63.200 0.409 0.000 1.041 38 S HN 0.784 nan 8.310 nan 0.000 0.483 39 E N 1.094 121.507 120.200 0.355 0.000 2.373 39 E HA 0.360 4.709 4.350 -0.001 0.000 0.263 39 E C 0.730 177.449 176.600 0.200 0.000 1.073 39 E CA -0.411 56.145 56.400 0.261 0.000 0.894 39 E CB 0.550 30.385 29.700 0.225 0.000 1.008 39 E HN 0.702 nan 8.360 nan 0.000 0.420 40 G N 1.988 110.880 108.800 0.153 0.000 2.353 40 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.239 40 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.239 40 G C -0.044 174.910 174.900 0.089 0.000 1.295 40 G CA -0.201 44.962 45.100 0.105 0.000 0.884 40 G HN 0.422 nan 8.290 nan 0.000 0.537 41 R N 1.507 122.048 120.500 0.068 0.000 2.537 41 R HA 0.366 4.705 4.340 -0.001 0.000 0.280 41 R C 1.453 177.777 176.300 0.041 0.000 1.058 41 R CA 1.020 57.150 56.100 0.050 0.000 1.057 41 R CB 0.082 30.400 30.300 0.030 0.000 0.973 41 R HN 1.170 nan 8.270 nan 0.000 0.438 42 G N 2.596 111.419 108.800 0.039 0.000 2.184 42 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.264 42 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.264 42 G C -0.143 174.779 174.900 0.036 0.000 0.975 42 G CA 0.479 45.598 45.100 0.032 0.000 0.642 42 G HN 0.665 nan 8.290 nan 0.000 0.536 43 E N 1.056 121.285 120.200 0.047 0.000 2.345 43 E HA 0.442 4.791 4.350 -0.001 0.000 0.259 43 E C -1.983 174.646 176.600 0.049 0.000 1.117 43 E CA -1.607 54.822 56.400 0.048 0.000 0.913 43 E CB 0.469 30.204 29.700 0.060 0.000 1.057 43 E HN 0.194 nan 8.360 nan 0.000 0.432 44 P HA -0.018 nan 4.420 nan 0.000 0.269 44 P C -0.153 177.179 177.300 0.053 0.000 1.215 44 P CA 0.037 63.163 63.100 0.044 0.000 0.780 44 P CB 0.631 32.354 31.700 0.039 0.000 0.898 45 A N 1.744 124.594 122.820 0.051 0.000 1.933 45 A HA -0.163 4.156 4.320 -0.001 0.000 0.218 45 A C 2.025 179.640 177.584 0.053 0.000 1.175 45 A CA 2.084 54.155 52.037 0.056 0.000 0.628 45 A CB -1.410 17.620 19.000 0.051 0.000 0.814 45 A HN 0.619 nan 8.150 nan 0.000 0.444 46 S N -2.728 113.000 115.700 0.047 0.000 2.496 46 S HA 0.212 4.681 4.470 -0.001 0.000 0.224 46 S C 0.646 175.275 174.600 0.049 0.000 0.996 46 S CA 0.882 59.109 58.200 0.045 0.000 0.927 46 S CB -0.203 63.020 63.200 0.039 0.000 0.774 46 S HN 0.602 nan 8.310 nan 0.000 0.524 47 T N -1.405 113.180 114.554 0.052 0.000 2.886 47 T HA 0.588 4.937 4.350 -0.001 0.000 0.330 47 T C -0.312 174.424 174.700 0.059 0.000 1.488 47 T CA 0.212 62.345 62.100 0.055 0.000 1.054 47 T CB 1.068 69.962 68.868 0.044 0.000 1.348 47 T HN 0.817 nan 8.240 nan 0.000 0.489 48 G N 2.140 110.979 108.800 0.065 0.000 2.530 48 G HA2 0.460 4.420 3.960 -0.001 0.000 0.081 48 G HA3 0.460 4.420 3.960 -0.001 0.000 0.081 48 G C -0.641 174.300 174.900 0.069 0.000 1.062 48 G CA 0.481 45.618 45.100 0.062 0.000 1.108 48 G HN 1.819 nan 8.290 nan 0.000 0.466 49 S N -0.924 114.826 115.700 0.084 0.000 2.661 49 S HA 0.889 5.358 4.470 -0.001 0.000 0.285 49 S C -0.944 173.756 174.600 0.166 0.000 1.138 49 S CA -0.079 58.160 58.200 0.065 0.000 0.855 49 S CB 2.031 65.239 63.200 0.012 0.000 1.136 49 S HN 2.120 nan 8.310 nan 0.000 0.484 50 Y N -0.823 119.509 120.300 0.052 0.000 2.588 50 Y HA 0.822 5.371 4.550 -0.000 0.000 0.343 50 Y C -1.421 174.513 175.900 0.057 0.000 1.065 50 Y CA -1.074 57.062 58.100 0.059 0.000 1.038 50 Y CB 0.740 39.221 38.460 0.035 0.000 1.297 50 Y HN 0.890 nan 8.280 nan 0.000 0.467 51 D N 0.099 120.625 120.400 0.210 0.000 2.433 51 D HA 0.637 5.276 4.640 -0.001 0.000 0.236 51 D C -1.652 174.754 176.300 0.178 0.000 1.026 51 D CA -0.867 53.187 54.000 0.090 0.000 0.884 51 D CB 2.480 43.325 40.800 0.075 0.000 1.384 51 D HN 0.513 nan 8.370 nan 0.000 0.477 52 V N 0.899 120.833 119.914 0.033 0.000 2.448 52 V HA 0.543 4.662 4.120 -0.001 0.000 0.295 52 V C -0.227 175.868 176.094 0.001 0.000 1.025 52 V CA -0.775 61.511 62.300 -0.024 0.000 0.859 52 V CB 1.321 32.953 31.823 -0.319 0.000 0.988 52 V HN 0.509 nan 8.190 nan 0.000 0.431 53 R N 3.515 124.067 120.500 0.087 0.000 2.534 53 R HA 0.679 5.018 4.340 -0.001 0.000 0.301 53 R C -1.448 174.857 176.300 0.008 0.000 0.961 53 R CA -0.806 55.359 56.100 0.108 0.000 0.871 53 R CB 2.258 32.718 30.300 0.266 0.000 1.170 53 R HN 0.539 nan 8.270 nan 0.000 0.446 54 L N 3.485 124.569 121.223 -0.233 0.000 2.307 54 L HA 0.512 4.851 4.340 -0.001 0.000 0.284 54 L C -1.583 175.012 176.870 -0.458 0.000 1.023 54 L CA -0.391 54.323 54.840 -0.210 0.000 0.810 54 L CB 0.918 42.858 42.059 -0.198 0.000 1.231 54 L HN 0.508 nan 8.230 nan 0.000 0.423 55 Y N 1.527 121.818 120.300 -0.014 0.000 2.570 55 Y HA 0.323 4.872 4.550 -0.002 0.000 0.345 55 Y C 1.320 177.218 175.900 -0.003 0.000 1.014 55 Y CA -0.118 57.990 58.100 0.013 0.000 1.063 55 Y CB 2.115 40.632 38.460 0.095 0.000 1.272 55 Y HN 0.675 nan 8.280 nan 0.000 0.477 56 S N 0.151 115.944 115.700 0.155 0.000 2.406 56 S HA 0.002 4.471 4.470 -0.001 0.000 0.228 56 S C 1.713 176.374 174.600 0.100 0.000 1.020 56 S CA 0.773 59.025 58.200 0.087 0.000 0.965 56 S CB -0.763 62.474 63.200 0.062 0.000 0.798 56 S HN 1.545 nan 8.310 nan 0.000 0.488 57 G N 1.187 110.068 108.800 0.135 0.000 2.233 57 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.270 57 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.270 57 G C 0.953 175.904 174.900 0.085 0.000 1.011 57 G CA 0.529 45.690 45.100 0.102 0.000 0.762 57 G HN 1.250 nan 8.290 nan 0.000 0.511 58 A N -0.238 122.632 122.820 0.085 0.000 1.940 58 A HA -0.023 4.296 4.320 -0.001 0.000 0.219 58 A C 1.503 179.135 177.584 0.079 0.000 1.176 58 A CA 1.789 53.866 52.037 0.067 0.000 0.631 58 A CB -0.100 18.933 19.000 0.054 0.000 0.814 58 A HN 0.723 nan 8.150 nan 0.000 0.446 59 N N -0.487 118.281 118.700 0.114 0.000 2.546 59 N HA 0.304 5.043 4.740 -0.001 0.000 0.238 59 N C -2.465 173.146 175.510 0.168 0.000 0.984 59 N CA -2.219 50.929 53.050 0.164 0.000 0.935 59 N CB 1.389 40.023 38.487 0.246 0.000 1.122 59 N HN -0.098 nan 8.380 nan 0.000 0.510 60 P HA -0.073 nan 4.420 nan 0.000 0.222 60 P C 0.623 177.916 177.300 -0.012 0.000 1.147 60 P CA 1.188 64.312 63.100 0.041 0.000 0.790 60 P CB 0.387 32.099 31.700 0.019 0.000 0.780 61 Q N -1.976 117.794 119.800 -0.050 0.000 2.435 61 Q HA 0.021 4.360 4.340 -0.001 0.000 0.207 61 Q C -0.102 175.564 176.000 -0.557 0.000 0.956 61 Q CA 0.662 56.279 55.803 -0.311 0.000 0.917 61 Q CB -0.115 28.359 28.738 -0.440 0.000 0.997 61 Q HN 0.332 nan 8.270 nan 0.000 0.497 62 F N -0.315 119.632 119.950 -0.006 0.000 2.531 62 F HA 0.299 4.825 4.527 -0.002 0.000 0.333 62 F C -1.939 173.848 175.800 -0.022 0.000 1.292 62 F CA -2.246 55.748 58.000 -0.011 0.000 1.184 62 F CB 1.279 40.280 39.000 0.003 0.000 1.426 62 F HN -0.087 nan 8.300 nan 0.000 0.559 63 P HA -0.124 nan 4.420 nan 0.000 0.218 63 P C 1.025 178.275 177.300 -0.084 0.000 1.148 63 P CA 1.457 64.555 63.100 -0.004 0.000 0.822 63 P CB 0.336 32.003 31.700 -0.055 0.000 0.784 64 L N -1.389 119.745 121.223 -0.149 0.000 2.872 64 L HA 0.212 4.552 4.340 -0.001 0.000 0.245 64 L C 0.916 177.779 176.870 -0.012 0.000 1.211 64 L CA 0.074 54.661 54.840 -0.421 0.000 1.013 64 L CB -0.250 41.519 42.059 -0.482 0.000 1.326 64 L HN -0.186 nan 8.230 nan 0.000 0.525 65 D N 0.303 120.775 120.400 0.121 0.000 2.323 65 D HA -0.073 4.566 4.640 -0.001 0.000 0.209 65 D C 0.923 177.340 176.300 0.195 0.000 0.973 65 D CA 0.902 54.992 54.000 0.149 0.000 0.874 65 D CB 0.392 41.250 40.800 0.097 0.000 0.930 65 D HN 0.212 nan 8.370 nan 0.000 0.521 66 Q N 0.402 120.374 119.800 0.286 0.000 2.932 66 Q HA 0.162 4.501 4.340 -0.001 0.000 0.248 66 Q C -1.179 175.019 176.000 0.330 0.000 0.982 66 Q CA -0.626 55.327 55.803 0.251 0.000 0.730 66 Q CB 0.107 28.932 28.738 0.145 0.000 1.249 66 Q HN -0.011 nan 8.270 nan 0.000 0.476 67 F N 2.895 122.953 119.950 0.181 0.000 2.529 67 F HA 0.156 4.684 4.527 0.001 0.000 0.365 67 F C 0.083 175.810 175.800 -0.121 0.000 1.102 67 F CA 0.596 58.528 58.000 -0.113 0.000 1.271 67 F CB 0.604 39.538 39.000 -0.110 0.000 1.120 67 F HN 0.535 nan 8.300 nan 0.000 0.579 68 I N 1.633 121.554 120.570 -1.081 0.000 3.136 68 I HA 0.178 4.348 4.170 -0.001 0.000 0.262 68 I C -0.429 175.009 176.117 -1.131 0.000 1.132 68 I CA 0.240 61.053 61.300 -0.810 0.000 1.450 68 I CB 0.183 37.917 38.000 -0.443 0.000 1.315 68 I HN 0.519 nan 8.210 nan 0.000 0.460 69 D N -0.849 118.701 120.400 -1.416 0.000 2.694 69 D HA 0.555 5.194 4.640 -0.001 0.000 0.260 69 D C -1.192 174.890 176.300 -0.363 0.000 1.250 69 D CA -0.041 53.518 54.000 -0.735 0.000 0.763 69 D CB 2.078 42.680 40.800 -0.331 0.000 1.311 69 D HN 0.208 nan 8.370 nan 0.000 0.420 70 G N 0.724 109.545 108.800 0.035 0.000 2.704 70 G HA2 0.669 4.629 3.960 -0.001 0.000 0.293 70 G HA3 0.669 4.629 3.960 -0.001 0.000 0.293 70 G C -1.490 173.430 174.900 0.034 0.000 1.421 70 G CA -0.711 44.445 45.100 0.092 0.000 0.870 70 G HN 0.375 nan 8.290 nan 0.000 0.492 71 K N -0.315 120.072 120.400 -0.023 0.000 2.477 71 K HA 0.669 4.989 4.320 -0.001 0.000 0.255 71 K C -1.248 175.310 176.600 -0.070 0.000 0.952 71 K CA -0.853 55.413 56.287 -0.035 0.000 0.826 71 K CB 3.181 35.661 32.500 -0.034 0.000 1.331 71 K HN 0.292 nan 8.250 nan 0.000 0.437 72 V N 3.244 123.115 119.914 -0.073 0.000 2.448 72 V HA 0.466 4.585 4.120 -0.001 0.000 0.295 72 V C -0.824 175.159 176.094 -0.185 0.000 1.025 72 V CA -0.902 61.322 62.300 -0.127 0.000 0.859 72 V CB 1.157 32.940 31.823 -0.066 0.000 0.988 72 V HN 0.521 nan 8.190 nan 0.000 0.431 73 L N 6.761 127.755 121.223 -0.382 0.000 2.341 73 L HA 0.687 5.026 4.340 -0.001 0.000 0.267 73 L C -2.397 174.293 176.870 -0.300 0.000 1.009 73 L CA -1.705 52.908 54.840 -0.379 0.000 0.819 73 L CB 2.411 44.132 42.059 -0.564 0.000 1.323 73 L HN 0.416 nan 8.230 nan 0.000 0.425 74 P HA 0.236 nan 4.420 nan 0.000 0.275 74 P C -1.483 175.865 177.300 0.079 0.000 1.228 74 P CA -0.519 62.566 63.100 -0.026 0.000 0.786 74 P CB 0.531 32.224 31.700 -0.013 0.000 0.927 75 R N 0.313 120.898 120.500 0.141 0.000 2.439 75 R HA 0.458 4.797 4.340 -0.001 0.000 0.310 75 R C -0.928 175.444 176.300 0.121 0.000 0.955 75 R CA -0.759 55.465 56.100 0.206 0.000 0.853 75 R CB 0.785 31.247 30.300 0.271 0.000 1.171 75 R HN 0.154 nan 8.270 nan 0.000 0.449 76 D N 2.845 123.312 120.400 0.111 0.000 2.563 76 D HA 0.380 5.019 4.640 -0.001 0.000 0.222 76 D C 0.213 176.557 176.300 0.073 0.000 1.145 76 D CA 0.706 54.754 54.000 0.080 0.000 1.001 76 D CB 0.328 41.172 40.800 0.074 0.000 1.049 76 D HN 0.882 nan 8.370 nan 0.000 0.515 77 G N 0.740 109.579 108.800 0.066 0.000 2.270 77 G HA2 0.197 4.157 3.960 -0.001 0.000 0.268 77 G HA3 0.197 4.157 3.960 -0.001 0.000 0.268 77 G C -0.960 173.964 174.900 0.041 0.000 1.312 77 G CA -0.257 44.874 45.100 0.052 0.000 1.050 77 G HN 0.760 nan 8.290 nan 0.000 0.474 78 S N -0.741 114.970 115.700 0.018 0.000 2.537 78 S HA 0.755 5.224 4.470 -0.001 0.000 0.301 78 S C 0.197 174.747 174.600 -0.084 0.000 1.092 78 S CA -0.783 57.413 58.200 -0.006 0.000 1.048 78 S CB 1.686 64.899 63.200 0.022 0.000 1.053 78 S HN 0.869 nan 8.310 nan 0.000 0.501 79 I N 2.605 123.052 120.570 -0.205 0.000 2.668 79 I HA 0.033 4.202 4.170 -0.001 0.000 0.285 79 I C 1.556 177.499 176.117 -0.289 0.000 1.168 79 I CA 0.021 61.064 61.300 -0.428 0.000 1.424 79 I CB 0.526 37.925 38.000 -1.001 0.000 1.377 79 I HN 0.902 nan 8.210 nan 0.000 0.560 80 K N 6.407 126.686 120.400 -0.201 0.000 2.141 80 K HA 0.054 4.373 4.320 -0.001 0.000 0.202 80 K C 0.217 176.795 176.600 -0.037 0.000 1.045 80 K CA 0.780 57.022 56.287 -0.076 0.000 0.971 80 K CB 0.516 32.986 32.500 -0.049 0.000 0.795 80 K HN 0.822 nan 8.250 nan 0.000 0.459 81 E N -0.356 119.788 120.200 -0.094 0.000 2.409 81 E HA 0.240 4.589 4.350 -0.001 0.000 0.280 81 E C -1.428 175.143 176.600 -0.047 0.000 1.079 81 E CA -0.852 55.545 56.400 -0.006 0.000 0.840 81 E CB 0.758 30.468 29.700 0.017 0.000 1.309 81 E HN -0.017 nan 8.360 nan 0.000 0.447 82 L N 0.935 122.175 121.223 0.030 0.000 2.334 82 L HA 0.648 4.987 4.340 -0.001 0.000 0.276 82 L C -0.247 176.634 176.870 0.019 0.000 1.014 82 L CA -0.986 53.864 54.840 0.017 0.000 0.815 82 L CB 1.624 43.720 42.059 0.061 0.000 1.268 82 L HN 0.484 nan 8.230 nan 0.000 0.428 83 K N 3.131 123.539 120.400 0.014 0.000 2.435 83 K HA 0.673 4.992 4.320 -0.001 0.000 0.251 83 K C -1.404 175.203 176.600 0.012 0.000 0.954 83 K CA -0.738 55.554 56.287 0.010 0.000 0.820 83 K CB 2.943 35.443 32.500 0.001 0.000 1.292 83 K HN 0.418 nan 8.250 nan 0.000 0.436 84 L N 4.200 125.424 121.223 0.003 0.000 2.345 84 L HA 0.523 4.863 4.340 -0.001 0.000 0.274 84 L C -1.206 175.654 176.870 -0.018 0.000 0.999 84 L CA -0.540 54.298 54.840 -0.003 0.000 0.849 84 L CB 0.703 42.762 42.059 -0.000 0.000 1.220 84 L HN 0.384 nan 8.230 nan 0.000 0.422 85 L N 2.060 123.262 121.223 -0.035 0.000 2.466 85 L HA 0.392 4.731 4.340 -0.001 0.000 0.258 85 L C -0.835 175.986 176.870 -0.081 0.000 0.973 85 L CA -0.787 54.025 54.840 -0.047 0.000 0.826 85 L CB 2.752 44.787 42.059 -0.040 0.000 1.372 85 L HN 0.342 nan 8.230 nan 0.000 0.409 86 D N 2.199 122.555 120.400 -0.073 0.000 2.344 86 D HA 0.199 4.839 4.640 -0.001 0.000 0.253 86 D C 0.568 176.798 176.300 -0.116 0.000 1.255 86 D CA 0.223 54.165 54.000 -0.096 0.000 0.894 86 D CB 0.936 41.701 40.800 -0.058 0.000 1.067 86 D HN 0.415 nan 8.370 nan 0.000 0.492 87 L N 3.131 124.222 121.223 -0.219 0.000 2.307 87 L HA 0.016 4.356 4.340 -0.001 0.000 0.211 87 L C 1.411 178.220 176.870 -0.101 0.000 1.099 87 L CA 0.324 55.034 54.840 -0.216 0.000 0.816 87 L CB -0.203 41.579 42.059 -0.461 0.000 0.952 87 L HN 0.355 nan 8.230 nan 0.000 0.455 88 N N -0.663 117.967 118.700 -0.117 0.000 2.184 88 N HA 0.097 4.836 4.740 -0.001 0.000 0.206 88 N C 1.082 176.609 175.510 0.028 0.000 1.151 88 N CA 0.528 53.608 53.050 0.049 0.000 0.878 88 N CB 0.633 39.223 38.487 0.172 0.000 1.014 88 N HN 0.111 nan 8.380 nan 0.000 0.512 89 G N 1.452 110.246 108.800 -0.009 0.000 2.147 89 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.244 89 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.244 89 G C 0.128 175.028 174.900 0.001 0.000 1.005 89 G CA 0.458 45.557 45.100 -0.001 0.000 0.713 89 G HN 0.643 nan 8.290 nan 0.000 0.515 90 D N -0.430 119.967 120.400 -0.006 0.000 2.340 90 D HA 0.204 4.844 4.640 -0.001 0.000 0.217 90 D C 1.209 177.505 176.300 -0.007 0.000 1.081 90 D CA 0.270 54.270 54.000 -0.000 0.000 0.842 90 D CB -0.179 40.626 40.800 0.008 0.000 0.934 90 D HN 0.552 nan 8.370 nan 0.000 0.511 91 K N -1.365 119.026 120.400 -0.015 0.000 3.512 91 K HA -0.194 4.125 4.320 -0.001 0.000 0.309 91 K C -0.391 176.198 176.600 -0.018 0.000 1.350 91 K CA 0.814 57.092 56.287 -0.015 0.000 0.960 91 K CB -1.469 31.026 32.500 -0.007 0.000 1.290 91 K HN 0.407 nan 8.250 nan 0.000 0.454 92 Q N 0.710 120.495 119.800 -0.025 0.000 2.274 92 Q HA 0.385 4.724 4.340 -0.001 0.000 0.260 92 Q C -2.598 173.375 176.000 -0.044 0.000 0.974 92 Q CA -2.292 53.496 55.803 -0.026 0.000 0.876 92 Q CB 1.685 30.411 28.738 -0.019 0.000 1.297 92 Q HN -0.103 nan 8.270 nan 0.000 0.446 93 P HA 0.169 nan 4.420 nan 0.000 0.284 93 P C -0.910 176.354 177.300 -0.059 0.000 1.253 93 P CA -0.373 62.698 63.100 -0.049 0.000 0.800 93 P CB 0.897 32.581 31.700 -0.026 0.000 0.961 94 E N 0.945 121.083 120.200 -0.104 0.000 2.283 94 E HA 0.436 4.785 4.350 -0.001 0.000 0.267 94 E C -0.595 175.997 176.600 -0.014 0.000 1.045 94 E CA -0.632 55.710 56.400 -0.097 0.000 0.884 94 E CB 0.341 29.878 29.700 -0.272 0.000 1.106 94 E HN 0.281 nan 8.360 nan 0.000 0.408 95 L N 2.347 123.619 121.223 0.081 0.000 2.289 95 L HA 0.467 4.807 4.340 -0.001 0.000 0.285 95 L C -1.316 175.665 176.870 0.185 0.000 1.049 95 L CA -0.088 54.833 54.840 0.135 0.000 0.804 95 L CB 0.529 42.697 42.059 0.181 0.000 1.195 95 L HN 0.413 nan 8.230 nan 0.000 0.428 96 I N 5.587 126.223 120.570 0.110 0.000 2.406 96 I HA 0.414 4.583 4.170 -0.001 0.000 0.290 96 I C -0.674 175.486 176.117 0.072 0.000 0.999 96 I CA -0.442 60.913 61.300 0.091 0.000 1.124 96 I CB 1.955 39.970 38.000 0.025 0.000 1.289 96 I HN 0.234 nan 8.210 nan 0.000 0.441 97 V N 6.946 126.912 119.914 0.086 0.000 2.347 97 V HA 0.404 4.523 4.120 -0.001 0.000 0.280 97 V C -0.087 175.948 176.094 -0.099 0.000 1.021 97 V CA -0.748 61.510 62.300 -0.070 0.000 0.847 97 V CB 1.506 33.214 31.823 -0.192 0.000 0.990 97 V HN 0.414 nan 8.190 nan 0.000 0.444 98 V N 6.063 125.898 119.914 -0.131 0.000 2.407 98 V HA 0.475 4.595 4.120 -0.001 0.000 0.278 98 V C 0.009 176.023 176.094 -0.134 0.000 1.037 98 V CA -0.464 61.778 62.300 -0.096 0.000 0.900 98 V CB 1.739 33.524 31.823 -0.063 0.000 0.983 98 V HN 0.594 nan 8.190 nan 0.000 0.459 99 V N 4.263 124.130 119.914 -0.080 0.000 2.555 99 V HA 0.464 4.583 4.120 -0.001 0.000 0.302 99 V C -0.142 175.942 176.094 -0.016 0.000 1.038 99 V CA -0.634 61.628 62.300 -0.064 0.000 0.887 99 V CB 1.893 33.708 31.823 -0.013 0.000 0.991 99 V HN 0.963 nan 8.190 nan 0.000 0.434 100 E N 2.363 122.555 120.200 -0.013 0.000 2.171 100 E HA 0.450 4.799 4.350 -0.001 0.000 0.271 100 E C -0.286 176.334 176.600 0.034 0.000 0.916 100 E CA -0.317 56.091 56.400 0.014 0.000 0.774 100 E CB 1.651 31.352 29.700 0.003 0.000 1.128 100 E HN 0.714 nan 8.360 nan 0.000 0.403 101 S N 2.814 118.551 115.700 0.061 0.000 2.568 101 S HA 0.144 4.613 4.470 -0.001 0.000 0.282 101 S C 1.012 175.644 174.600 0.052 0.000 1.338 101 S CA 0.370 58.613 58.200 0.072 0.000 1.045 101 S CB 1.067 64.339 63.200 0.119 0.000 0.873 101 S HN 0.643 nan 8.310 nan 0.000 0.516 102 A N 4.245 127.095 122.820 0.050 0.000 2.168 102 A HA 0.289 4.608 4.320 -0.001 0.000 0.215 102 A C 1.255 178.862 177.584 0.037 0.000 1.152 102 A CA 0.787 52.848 52.037 0.040 0.000 0.716 102 A CB -1.132 17.891 19.000 0.039 0.000 0.794 102 A HN 0.980 nan 8.150 nan 0.000 0.465 107 Y N 1.502 121.802 120.300 -0.001 0.000 2.553 107 Y HA 0.720 5.269 4.550 -0.001 0.000 0.347 107 Y C -0.485 175.410 175.900 -0.009 0.000 1.019 107 Y CA -1.171 56.926 58.100 -0.005 0.000 1.032 107 Y CB 1.374 39.833 38.460 -0.001 0.000 1.284 107 Y HN 0.504 nan 8.280 nan 0.000 0.466 108 L N 2.051 123.371 121.223 0.161 0.000 2.342 108 L HA 0.783 5.122 4.340 -0.001 0.000 0.271 108 L C -0.455 176.441 176.870 0.044 0.000 1.008 108 L CA -0.670 54.212 54.840 0.071 0.000 0.818 108 L CB 2.170 44.246 42.059 0.028 0.000 1.296 108 L HN 0.756 nan 8.230 nan 0.000 0.427 109 S N 1.073 116.780 115.700 0.011 0.000 2.671 109 S HA 0.990 5.459 4.470 -0.001 0.000 0.299 109 S C -0.858 173.713 174.600 -0.048 0.000 1.116 109 S CA -0.628 57.545 58.200 -0.044 0.000 0.912 109 S CB 2.546 65.749 63.200 0.005 0.000 1.130 109 S HN 0.882 nan 8.310 nan 0.000 0.501 110 A N 0.732 123.490 122.820 -0.104 0.000 2.594 110 A HA 0.703 5.022 4.320 -0.001 0.000 0.296 110 A C -2.111 175.467 177.584 -0.009 0.000 1.061 110 A CA -0.794 51.220 52.037 -0.039 0.000 0.689 110 A CB 1.321 20.294 19.000 -0.046 0.000 1.280 110 A HN 0.770 nan 8.150 nan 0.000 0.406 111 D N 0.658 121.105 120.400 0.078 0.000 2.498 111 D HA 0.654 5.293 4.640 -0.001 0.000 0.247 111 D C -0.306 175.914 176.300 -0.133 0.000 1.070 111 D CA 0.090 54.096 54.000 0.010 0.000 0.842 111 D CB 2.224 43.118 40.800 0.155 0.000 1.361 111 D HN 0.844 nan 8.370 nan 0.000 0.484 112 A N 1.745 124.386 122.820 -0.298 0.000 2.355 112 A HA 0.815 5.134 4.320 -0.001 0.000 0.324 112 A C -1.333 175.968 177.584 -0.473 0.000 1.117 112 A CA -0.591 51.333 52.037 -0.188 0.000 0.785 112 A CB 0.926 19.961 19.000 0.058 0.000 1.254 112 A HN 0.429 nan 8.150 nan 0.000 0.453 113 F N 0.154 120.177 119.950 0.122 0.000 2.578 113 F HA 0.508 5.034 4.527 -0.001 0.000 0.311 113 F C 0.797 176.627 175.800 0.050 0.000 1.094 113 F CA -0.378 57.691 58.000 0.115 0.000 0.923 113 F CB 2.512 41.568 39.000 0.093 0.000 1.230 113 F HN 0.612 nan 8.300 nan 0.000 0.450 114 T N 1.439 116.138 114.554 0.242 0.000 2.889 114 T HA 0.803 5.152 4.350 -0.001 0.000 0.291 114 T C -0.738 174.035 174.700 0.120 0.000 0.995 114 T CA -0.639 61.537 62.100 0.126 0.000 1.092 114 T CB 0.789 69.733 68.868 0.126 0.000 0.954 114 T HN 0.523 nan 8.240 nan 0.000 0.506 115 L N 2.765 124.025 121.223 0.062 0.000 2.439 115 L HA 0.687 5.027 4.340 -0.001 0.000 0.270 115 L C -0.825 176.055 176.870 0.017 0.000 0.972 115 L CA -1.095 53.767 54.840 0.036 0.000 0.836 115 L CB 1.531 43.607 42.059 0.030 0.000 1.255 115 L HN 1.001 nan 8.230 nan 0.000 0.404 116 N N 1.271 119.975 118.700 0.007 0.000 2.961 116 N HA 0.525 5.265 4.740 -0.001 0.000 0.245 116 N C -2.809 172.696 175.510 -0.008 0.000 1.404 116 N CA -1.393 51.658 53.050 0.002 0.000 0.880 116 N CB 1.871 40.362 38.487 0.007 0.000 1.461 116 N HN 0.027 nan 8.380 nan 0.000 0.510 117 P HA -0.113 nan 4.420 nan 0.000 0.216 117 P C 0.776 178.068 177.300 -0.013 0.000 1.153 117 P CA 1.461 64.554 63.100 -0.011 0.000 0.848 117 P CB 0.202 31.900 31.700 -0.003 0.000 0.787 118 Q N -0.508 119.289 119.800 -0.005 0.000 2.030 118 Q HA -0.182 4.157 4.340 -0.001 0.000 0.204 118 Q C 1.918 177.914 176.000 -0.006 0.000 0.986 118 Q CA 1.207 57.008 55.803 -0.003 0.000 0.843 118 Q CB -0.388 28.352 28.738 0.003 0.000 0.904 118 Q HN 0.322 nan 8.270 nan 0.000 0.420 119 E N -0.889 119.309 120.200 -0.003 0.000 2.094 119 E HA 0.178 4.527 4.350 -0.001 0.000 0.193 119 E C 1.158 177.748 176.600 -0.016 0.000 0.950 119 E CA 1.078 57.477 56.400 -0.002 0.000 0.842 119 E CB 0.360 30.068 29.700 0.014 0.000 0.816 119 E HN 0.356 nan 8.360 nan 0.000 0.465 120 G N 0.800 109.588 108.800 -0.020 0.000 2.317 120 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.196 120 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.196 120 G C -1.607 173.281 174.900 -0.020 0.000 1.255 120 G CA -0.285 44.788 45.100 -0.046 0.000 1.243 120 G HN 0.119 nan 8.290 nan 0.000 0.535 121 L N 2.081 123.288 121.223 -0.026 0.000 2.296 121 L HA 0.802 5.142 4.340 -0.001 0.000 0.286 121 L C -0.910 176.013 176.870 0.088 0.000 1.023 121 L CA -0.553 54.300 54.840 0.021 0.000 0.812 121 L CB 1.359 43.391 42.059 -0.044 0.000 1.223 121 L HN 0.612 nan 8.230 nan 0.000 0.421 122 D N 2.369 122.873 120.400 0.173 0.000 2.661 122 D HA 0.307 4.946 4.640 -0.001 0.000 0.228 122 D C -0.934 175.533 176.300 0.279 0.000 1.183 122 D CA -0.505 53.608 54.000 0.187 0.000 0.844 122 D CB 2.227 43.102 40.800 0.125 0.000 1.555 122 D HN 0.397 nan 8.370 nan 0.000 0.453 123 S N 0.992 116.809 115.700 0.195 0.000 2.549 123 S HA 0.098 4.567 4.470 -0.001 0.000 0.279 123 S C 0.445 175.085 174.600 0.067 0.000 1.321 123 S CA -0.316 57.920 58.200 0.060 0.000 1.054 123 S CB 0.774 63.975 63.200 0.002 0.000 0.899 123 S HN 0.450 nan 8.310 nan 0.000 0.497 124 F N 2.698 122.562 119.950 -0.144 0.000 2.480 124 F HA 0.395 4.921 4.527 -0.002 0.000 0.280 124 F C 0.650 176.399 175.800 -0.085 0.000 1.002 124 F CA 0.315 58.264 58.000 -0.084 0.000 1.325 124 F CB 0.339 39.299 39.000 -0.067 0.000 1.134 124 F HN 0.562 nan 8.300 nan 0.000 0.646 125 N N -1.083 117.588 118.700 -0.048 0.000 3.185 125 N HA 0.197 4.937 4.740 -0.001 0.000 0.238 125 N C -2.249 173.262 175.510 0.003 0.000 1.451 125 N CA -0.519 52.474 53.050 -0.095 0.000 0.888 125 N CB 1.165 39.587 38.487 -0.109 0.000 1.413 125 N HN 0.249 nan 8.380 nan 0.000 0.511 126 H N -0.464 118.554 119.070 -0.086 0.000 2.865 126 H HA 0.681 5.237 4.556 -0.001 0.000 0.362 126 H C -1.419 173.888 175.328 -0.035 0.000 1.114 126 H CA -0.532 55.480 56.048 -0.060 0.000 1.208 126 H CB 0.996 30.722 29.762 -0.060 0.000 1.727 126 H HN 0.384 nan 8.280 nan 0.000 0.534 127 V N 2.115 121.636 119.914 -0.656 0.000 3.040 127 V HA 0.790 4.909 4.120 -0.001 0.000 0.312 127 V C -0.895 174.837 176.094 -0.603 0.000 1.115 127 V CA -0.741 61.274 62.300 -0.475 0.000 0.998 127 V CB 1.865 33.569 31.823 -0.198 0.000 1.042 127 V HN 1.052 nan 8.190 nan 0.000 0.433 128 E N 0.922 120.946 120.200 -0.293 0.000 2.412 128 E HA 0.636 4.985 4.350 -0.001 0.000 0.279 128 E C 0.244 176.798 176.600 -0.078 0.000 0.984 128 E CA -0.727 55.581 56.400 -0.153 0.000 0.788 128 E CB 1.472 31.151 29.700 -0.035 0.000 1.277 128 E HN 2.233 nan 8.360 nan 0.000 0.455 129 G N 0.708 109.469 108.800 -0.064 0.000 2.176 129 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.252 129 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.252 129 G C -0.402 174.576 174.900 0.129 0.000 1.024 129 G CA 0.371 45.397 45.100 -0.125 0.000 0.755 129 G HN 0.233 nan 8.290 nan 0.000 0.507 130 L N 0.667 121.983 121.223 0.154 0.000 2.371 130 L HA 0.735 5.074 4.340 -0.001 0.000 0.272 130 L C 1.150 178.133 176.870 0.189 0.000 1.124 130 L CA 0.209 55.133 54.840 0.142 0.000 0.816 130 L CB 0.976 43.065 42.059 0.051 0.000 1.129 130 L HN 0.495 nan 8.230 nan 0.000 0.448 131 A N 4.508 127.387 122.820 0.098 0.000 2.425 131 A HA 0.415 4.734 4.320 -0.001 0.000 0.242 131 A C -1.512 176.056 177.584 -0.027 0.000 1.077 131 A CA -0.806 51.221 52.037 -0.018 0.000 0.781 131 A CB -0.361 18.622 19.000 -0.028 0.000 1.020 131 A HN 0.733 nan 8.150 nan 0.000 0.494 132 P HA -0.171 nan 4.420 nan 0.000 0.218 132 P C 0.778 178.062 177.300 -0.027 0.000 1.146 132 P CA 1.761 64.835 63.100 -0.044 0.000 0.813 132 P CB -0.017 31.646 31.700 -0.062 0.000 0.778 133 N N -1.178 117.506 118.700 -0.027 0.000 2.353 133 N HA -0.043 4.696 4.740 -0.001 0.000 0.185 133 N C 0.308 175.812 175.510 -0.010 0.000 1.098 133 N CA 0.273 53.312 53.050 -0.018 0.000 0.872 133 N CB -0.692 37.784 38.487 -0.019 0.000 0.970 133 N HN 0.168 nan 8.380 nan 0.000 0.467 134 E N 0.422 120.619 120.200 -0.005 0.000 2.390 134 E HA 0.004 4.353 4.350 -0.001 0.000 0.261 134 E C -0.882 175.718 176.600 -0.001 0.000 1.076 134 E CA -0.365 56.036 56.400 0.001 0.000 0.905 134 E CB 0.601 30.306 29.700 0.009 0.000 0.984 134 E HN 0.139 nan 8.360 nan 0.000 0.427 135 D N 2.242 122.642 120.400 -0.001 0.000 2.374 135 D HA 0.028 4.667 4.640 -0.001 0.000 0.240 135 D C 0.698 176.997 176.300 -0.003 0.000 1.229 135 D CA -0.086 53.913 54.000 -0.002 0.000 0.895 135 D CB 0.961 41.761 40.800 -0.000 0.000 1.046 135 D HN 0.118 nan 8.370 nan 0.000 0.498 136 V N 5.017 124.928 119.914 -0.006 0.000 2.343 136 V HA -0.222 3.897 4.120 -0.001 0.000 0.247 136 V C 2.304 178.395 176.094 -0.005 0.000 1.051 136 V CA 0.829 63.123 62.300 -0.010 0.000 1.036 136 V CB -0.291 31.523 31.823 -0.015 0.000 0.654 136 V HN 0.630 nan 8.190 nan 0.000 0.451 137 I N 0.023 120.592 120.570 -0.002 0.000 2.252 137 I HA -0.218 3.951 4.170 -0.001 0.000 0.245 137 I C 2.523 178.648 176.117 0.014 0.000 1.102 137 I CA 1.692 62.994 61.300 0.004 0.000 1.385 137 I CB -1.208 36.790 38.000 -0.003 0.000 1.064 137 I HN 0.384 nan 8.210 nan 0.000 0.414 138 Q N 1.155 120.961 119.800 0.010 0.000 2.167 138 Q HA -0.057 4.282 4.340 -0.001 0.000 0.202 138 Q C 2.225 178.236 176.000 0.017 0.000 0.970 138 Q CA 1.929 57.740 55.803 0.014 0.000 0.855 138 Q CB -0.240 28.504 28.738 0.009 0.000 0.911 138 Q HN 0.451 nan 8.270 nan 0.000 0.438 139 A N -0.020 122.805 122.820 0.009 0.000 1.933 139 A HA -0.125 4.194 4.320 -0.001 0.000 0.218 139 A C 2.008 179.599 177.584 0.011 0.000 1.175 139 A CA 1.328 53.366 52.037 0.002 0.000 0.628 139 A CB -0.686 18.306 19.000 -0.013 0.000 0.814 139 A HN 0.451 nan 8.150 nan 0.000 0.444 140 L N -1.101 120.140 121.223 0.030 0.000 2.291 140 L HA -0.103 4.236 4.340 -0.001 0.000 0.214 140 L C 2.313 179.275 176.870 0.152 0.000 1.120 140 L CA 1.168 56.055 54.840 0.078 0.000 0.799 140 L CB -0.183 41.934 42.059 0.096 0.000 0.925 140 L HN 0.325 nan 8.230 nan 0.000 0.446 141 K N -1.121 119.348 120.400 0.116 0.000 2.361 141 K HA 0.066 4.385 4.320 -0.001 0.000 0.196 141 K C 0.240 176.886 176.600 0.077 0.000 1.039 141 K CA 0.332 56.700 56.287 0.136 0.000 1.001 141 K CB 0.299 32.849 32.500 0.085 0.000 0.795 141 K HN 0.136 nan 8.250 nan 0.000 0.495 142 T N 3.312 117.890 114.554 0.039 0.000 2.743 142 T HA 0.274 4.623 4.350 -0.001 0.000 0.292 142 T C -2.136 172.561 174.700 -0.005 0.000 0.972 142 T CA -1.393 60.716 62.100 0.015 0.000 0.967 142 T CB 1.468 70.342 68.868 0.010 0.000 0.926 142 T HN 0.004 nan 8.240 nan 0.000 0.459 143 P HA 0.000 nan 4.420 nan 0.000 0.216 143 P CA 0.000 63.083 63.100 -0.028 0.000 0.800 143 P CB 0.000 31.686 31.700 -0.024 0.000 0.726