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 1swr_1_A DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAAKSTLV GHDTFTK 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 16 G C 0.000 174.794 174.900 -0.176 0.000 0.946 16 G CA 0.000 45.070 45.100 -0.051 0.000 0.502 17 I N 2.098 122.395 120.570 -0.455 0.000 2.406 17 I HA 0.064 4.230 4.170 -0.007 0.000 0.249 17 I C 1.141 177.211 176.117 -0.079 0.000 1.122 17 I CA 0.858 61.932 61.300 -0.377 0.000 1.431 17 I CB -0.202 37.376 38.000 -0.704 0.000 1.087 17 I HN 0.002 nan 8.210 nan 0.000 0.424 18 T N 1.895 116.328 114.554 -0.201 0.000 2.908 18 T HA 0.368 4.714 4.350 -0.007 0.000 0.301 18 T C 0.328 174.923 174.700 -0.175 0.000 1.019 18 T CA 0.944 62.929 62.100 -0.192 0.000 1.152 18 T CB 0.430 69.190 68.868 -0.180 0.000 0.966 18 T HN 0.692 nan 8.240 nan 0.000 0.540 19 G N 2.805 111.466 108.800 -0.231 0.000 2.302 19 G HA2 0.222 4.177 3.960 -0.007 0.000 0.264 19 G HA3 0.222 4.177 3.960 -0.007 0.000 0.264 19 G C -0.918 173.734 174.900 -0.414 0.000 1.335 19 G CA -0.858 44.048 45.100 -0.324 0.000 0.982 19 G HN 0.693 nan 8.290 nan 0.000 0.473 20 T N 0.598 114.826 114.554 -0.543 0.000 2.794 20 T HA 0.637 4.983 4.350 -0.007 0.000 0.280 20 T C -1.216 173.006 174.700 -0.797 0.000 0.987 20 T CA 0.160 61.923 62.100 -0.561 0.000 0.993 20 T CB 1.051 69.641 68.868 -0.463 0.000 0.939 20 T HN 0.480 nan 8.240 nan 0.000 0.449 21 W N 1.772 122.727 121.300 -0.574 0.000 2.936 21 W HA 0.637 5.293 4.660 -0.007 0.000 0.338 21 W C -1.337 174.975 176.519 -0.344 0.000 1.121 21 W CA -0.945 56.220 57.345 -0.300 0.000 1.209 21 W CB 1.330 30.776 29.460 -0.023 0.000 1.420 21 W HN 0.553 nan 8.180 nan 0.000 0.516 22 Y N 2.328 122.937 120.300 0.516 0.000 2.425 22 Y HA 0.337 4.882 4.550 -0.008 0.000 0.344 22 Y C 0.423 176.503 175.900 0.299 0.000 0.969 22 Y CA -1.291 57.015 58.100 0.342 0.000 1.052 22 Y CB 1.269 39.829 38.460 0.166 0.000 1.215 22 Y HN 0.428 nan 8.280 nan 0.000 0.451 23 N N 0.718 119.549 118.700 0.218 0.000 2.604 23 N HA 0.088 4.824 4.740 -0.007 0.000 0.297 23 N C 0.766 176.284 175.510 0.014 0.000 1.266 23 N CA -0.724 52.225 53.050 -0.168 0.000 0.961 23 N CB 0.388 38.449 38.487 -0.710 0.000 1.166 23 N HN 0.619 nan 8.380 nan 0.000 0.601 24 Q N -0.413 119.379 119.800 -0.013 0.000 2.437 24 Q HA -0.005 4.330 4.340 -0.007 0.000 0.210 24 Q C 0.866 176.895 176.000 0.048 0.000 0.972 24 Q CA 1.236 57.062 55.803 0.038 0.000 0.903 24 Q CB -0.548 28.216 28.738 0.044 0.000 0.967 24 Q HN 0.741 nan 8.270 nan 0.000 0.486 25 L N -0.414 120.842 121.223 0.056 0.000 2.567 25 L HA 0.281 4.616 4.340 -0.007 0.000 0.225 25 L C 1.154 178.068 176.870 0.073 0.000 1.119 25 L CA 0.419 55.299 54.840 0.066 0.000 0.871 25 L CB 0.023 42.132 42.059 0.084 0.000 1.036 25 L HN 0.437 nan 8.230 nan 0.000 0.459 26 G N -0.424 108.430 108.800 0.089 0.000 2.175 26 G HA2 -0.258 3.697 3.960 -0.007 0.000 0.244 26 G HA3 -0.258 3.697 3.960 -0.007 0.000 0.244 26 G C 0.273 175.257 174.900 0.141 0.000 0.982 26 G CA 0.248 45.407 45.100 0.099 0.000 0.641 26 G HN 0.330 nan 8.290 nan 0.000 0.527 27 S N 0.039 115.829 115.700 0.150 0.000 2.603 27 S HA 0.635 5.101 4.470 -0.007 0.000 0.268 27 S C 0.215 174.882 174.600 0.111 0.000 1.317 27 S CA 0.243 58.509 58.200 0.109 0.000 1.012 27 S CB 1.703 64.973 63.200 0.117 0.000 0.926 27 S HN 0.414 nan 8.310 nan 0.000 0.539 28 T N 2.602 117.115 114.554 -0.069 0.000 2.809 28 T HA 0.435 4.781 4.350 -0.007 0.000 0.284 28 T C -1.246 173.278 174.700 -0.293 0.000 0.992 28 T CA -0.298 61.743 62.100 -0.098 0.000 0.957 28 T CB 0.250 69.105 68.868 -0.023 0.000 0.942 28 T HN 0.458 nan 8.240 nan 0.000 0.439 29 F N 5.829 125.542 119.950 -0.395 0.000 2.375 29 F HA 0.602 5.125 4.527 -0.006 0.000 0.361 29 F C -0.969 174.646 175.800 -0.308 0.000 1.117 29 F CA -2.013 55.721 58.000 -0.444 0.000 1.037 29 F CB 0.306 38.963 39.000 -0.572 0.000 1.192 29 F HN 0.417 nan 8.300 nan 0.000 0.452 30 I N 8.015 128.330 120.570 -0.426 0.000 2.354 30 I HA 0.477 4.642 4.170 -0.007 0.000 0.286 30 I C -0.927 174.861 176.117 -0.550 0.000 1.007 30 I CA -0.986 60.042 61.300 -0.453 0.000 1.167 30 I CB 1.321 39.162 38.000 -0.265 0.000 1.320 30 I HN 0.380 nan 8.210 nan 0.000 0.458 31 V N 5.443 124.956 119.914 -0.668 0.000 2.841 31 V HA 0.679 4.794 4.120 -0.007 0.000 0.310 31 V C -0.394 175.462 176.094 -0.397 0.000 1.090 31 V CA -0.096 61.828 62.300 -0.626 0.000 0.930 31 V CB 2.635 33.820 31.823 -1.063 0.000 1.014 31 V HN 0.860 nan 8.190 nan 0.000 0.425 32 T N 3.827 118.209 114.554 -0.286 0.000 2.824 32 T HA 0.818 5.163 4.350 -0.007 0.000 0.282 32 T C -0.296 174.287 174.700 -0.194 0.000 0.993 32 T CA -0.033 61.936 62.100 -0.217 0.000 0.967 32 T CB 1.505 70.285 68.868 -0.147 0.000 0.960 32 T HN 1.636 nan 8.240 nan 0.000 0.441 33 A N 3.234 125.917 122.820 -0.228 0.000 2.316 33 A HA 0.718 5.034 4.320 -0.007 0.000 0.311 33 A C 0.909 178.493 177.584 0.001 0.000 1.339 33 A CA -0.391 51.511 52.037 -0.226 0.000 0.960 33 A CB -0.358 18.235 19.000 -0.677 0.000 1.152 33 A HN 1.278 nan 8.150 nan 0.000 0.547 34 G N 0.552 109.434 108.800 0.138 0.000 2.572 34 G HA2 0.458 4.414 3.960 -0.007 0.000 0.261 34 G HA3 0.458 4.414 3.960 -0.007 0.000 0.261 34 G C 0.970 175.983 174.900 0.188 0.000 1.197 34 G CA 0.116 45.287 45.100 0.118 0.000 0.870 34 G HN 1.230 nan 8.290 nan 0.000 0.548 35 A N 0.215 123.093 122.820 0.096 0.000 2.119 35 A HA 0.052 4.367 4.320 -0.007 0.000 0.216 35 A C 1.881 179.471 177.584 0.011 0.000 1.152 35 A CA 1.579 53.663 52.037 0.079 0.000 0.708 35 A CB -0.147 18.879 19.000 0.043 0.000 0.805 35 A HN 0.643 nan 8.150 nan 0.000 0.460 36 D N -1.228 119.170 120.400 -0.004 0.000 2.269 36 D HA 0.120 4.756 4.640 -0.007 0.000 0.208 36 D C 1.292 177.508 176.300 -0.141 0.000 0.963 36 D CA 1.197 55.167 54.000 -0.050 0.000 0.864 36 D CB -0.578 40.210 40.800 -0.021 0.000 0.936 36 D HN 0.816 nan 8.370 nan 0.000 0.505 37 G N -0.237 108.439 108.800 -0.207 0.000 2.168 37 G HA2 -0.024 3.931 3.960 -0.007 0.000 0.197 37 G HA3 -0.024 3.931 3.960 -0.007 0.000 0.197 37 G C 0.327 175.154 174.900 -0.121 0.000 0.997 37 G CA 0.075 44.828 45.100 -0.579 0.000 0.658 37 G HN 0.747 nan 8.290 nan 0.000 0.513 38 A N 0.080 122.949 122.820 0.081 0.000 2.363 38 A HA 0.761 5.076 4.320 -0.007 0.000 0.270 38 A C -0.195 177.522 177.584 0.222 0.000 1.121 38 A CA 0.007 52.123 52.037 0.133 0.000 0.800 38 A CB 0.870 19.912 19.000 0.070 0.000 1.052 38 A HN 0.888 nan 8.150 nan 0.000 0.493 39 L N 2.528 123.851 121.223 0.165 0.000 2.313 39 L HA 0.649 4.984 4.340 -0.007 0.000 0.283 39 L C 0.549 177.432 176.870 0.023 0.000 1.013 39 L CA 0.434 55.317 54.840 0.073 0.000 0.816 39 L CB 1.691 43.817 42.059 0.113 0.000 1.236 39 L HN 0.916 nan 8.230 nan 0.000 0.419 40 T N 0.323 114.848 114.554 -0.048 0.000 2.903 40 T HA 0.995 5.340 4.350 -0.007 0.000 0.299 40 T C -0.201 174.428 174.700 -0.118 0.000 1.093 40 T CA -0.134 61.936 62.100 -0.051 0.000 1.002 40 T CB 2.260 71.108 68.868 -0.034 0.000 1.127 40 T HN 0.926 nan 8.240 nan 0.000 0.488 41 G N 0.160 108.907 108.800 -0.089 0.000 2.452 41 G HA2 0.491 4.446 3.960 -0.007 0.000 0.224 41 G HA3 0.491 4.446 3.960 -0.007 0.000 0.224 41 G C -1.261 173.604 174.900 -0.058 0.000 1.208 41 G CA -0.194 44.829 45.100 -0.128 0.000 0.946 41 G HN 0.957 nan 8.290 nan 0.000 0.481 42 T N -0.376 114.141 114.554 -0.062 0.000 2.993 42 T HA 0.604 4.950 4.350 -0.007 0.000 0.312 42 T C -2.164 172.597 174.700 0.102 0.000 1.115 42 T CA -0.240 61.871 62.100 0.018 0.000 1.027 42 T CB 1.427 70.273 68.868 -0.036 0.000 1.116 42 T HN 0.645 nan 8.240 nan 0.000 0.464 43 Y N 2.177 122.519 120.300 0.070 0.000 2.391 43 Y HA 0.579 5.124 4.550 -0.007 0.000 0.341 43 Y C -0.273 175.786 175.900 0.265 0.000 0.965 43 Y CA -0.709 57.478 58.100 0.144 0.000 1.067 43 Y CB 1.527 40.045 38.460 0.097 0.000 1.199 43 Y HN 0.541 nan 8.280 nan 0.000 0.450 44 E N 3.902 124.149 120.200 0.077 0.000 2.235 44 E HA 0.273 4.619 4.350 -0.007 0.000 0.252 44 E C -1.377 175.332 176.600 0.183 0.000 0.886 44 E CA -0.369 56.157 56.400 0.210 0.000 0.767 44 E CB 1.322 31.070 29.700 0.080 0.000 1.205 44 E HN 0.550 nan 8.360 nan 0.000 0.421 45 S N 2.483 118.454 115.700 0.452 0.000 2.513 45 S HA 0.368 4.833 4.470 -0.007 0.000 0.276 45 S C 0.928 175.632 174.600 0.174 0.000 1.254 45 S CA 0.141 58.551 58.200 0.349 0.000 1.053 45 S CB 1.242 64.615 63.200 0.289 0.000 0.958 45 S HN 0.651 nan 8.310 nan 0.000 0.491 46 A N 4.058 126.951 122.820 0.121 0.000 2.066 46 A HA 0.266 4.582 4.320 -0.007 0.000 0.218 46 A C 0.793 178.401 177.584 0.041 0.000 1.157 46 A CA 1.124 53.207 52.037 0.078 0.000 0.670 46 A CB -0.395 18.653 19.000 0.081 0.000 0.804 46 A HN 1.225 nan 8.150 nan 0.000 0.453 47 V N -5.934 113.987 119.914 0.012 0.000 3.114 47 V HA 0.836 4.952 4.120 -0.007 0.000 0.308 47 V C 0.074 176.093 176.094 -0.125 0.000 1.168 47 V CA -0.353 61.924 62.300 -0.039 0.000 1.015 47 V CB 0.889 32.691 31.823 -0.035 0.000 1.050 47 V HN 1.978 nan 8.190 nan 0.000 0.433 48 G N 2.084 110.804 108.800 -0.134 0.000 2.728 48 G HA2 -0.170 3.785 3.960 -0.007 0.000 0.294 48 G HA3 -0.170 3.785 3.960 -0.007 0.000 0.294 48 G C -0.358 174.423 174.900 -0.198 0.000 1.342 48 G CA 0.059 45.030 45.100 -0.215 0.000 0.866 48 G HN 1.737 nan 8.290 nan 0.000 0.534 49 N N 1.353 119.906 118.700 -0.245 0.000 2.971 49 N HA 0.556 5.292 4.740 -0.007 0.000 0.294 49 N C 0.217 175.640 175.510 -0.145 0.000 1.210 49 N CA 1.117 54.074 53.050 -0.154 0.000 1.157 49 N CB -0.628 37.781 38.487 -0.130 0.000 1.450 49 N HN 1.444 nan 8.380 nan 0.000 0.527 50 A N 1.498 124.284 122.820 -0.057 0.000 2.606 50 A HA 0.714 5.030 4.320 -0.007 0.000 0.293 50 A C -1.232 176.476 177.584 0.207 0.000 1.082 50 A CA -0.794 51.325 52.037 0.135 0.000 0.685 50 A CB 1.363 20.347 19.000 -0.027 0.000 1.284 50 A HN 0.493 nan 8.150 nan 0.000 0.408 51 E N 0.638 121.033 120.200 0.326 0.000 2.422 51 E HA 0.595 4.941 4.350 -0.007 0.000 0.289 51 E C -0.296 176.312 176.600 0.014 0.000 0.985 51 E CA 0.052 56.552 56.400 0.166 0.000 0.812 51 E CB 1.259 31.038 29.700 0.133 0.000 1.226 51 E HN 1.838 nan 8.360 nan 0.000 0.419 52 S N 0.783 116.436 115.700 -0.078 0.000 3.736 52 S HA -0.135 4.331 4.470 -0.007 0.000 0.635 52 S C -0.832 173.681 174.600 -0.146 0.000 2.177 52 S CA 0.241 58.285 58.200 -0.260 0.000 2.442 52 S CB -0.254 62.517 63.200 -0.715 0.000 0.329 52 S HN 0.690 nan 8.310 nan 0.000 1.710 53 R N 0.362 120.707 120.500 -0.257 0.000 2.486 53 R HA 0.610 4.946 4.340 -0.007 0.000 0.286 53 R C -1.082 175.013 176.300 -0.342 0.000 0.999 53 R CA -0.030 55.991 56.100 -0.132 0.000 0.993 53 R CB 0.242 30.481 30.300 -0.101 0.000 1.084 53 R HN 0.577 nan 8.270 nan 0.000 0.487 54 Y N -0.449 119.889 120.300 0.064 0.000 2.446 54 Y HA 0.277 4.823 4.550 -0.006 0.000 0.345 54 Y C 0.385 176.279 175.900 -0.009 0.000 0.984 54 Y CA -0.941 57.169 58.100 0.017 0.000 1.058 54 Y CB 1.817 40.252 38.460 -0.042 0.000 1.220 54 Y HN 0.146 nan 8.280 nan 0.000 0.455 55 V N 5.056 125.033 119.914 0.104 0.000 2.655 55 V HA 0.133 4.249 4.120 -0.007 0.000 0.300 55 V C -0.164 175.961 176.094 0.052 0.000 1.044 55 V CA -0.075 62.259 62.300 0.056 0.000 1.095 55 V CB 0.233 32.077 31.823 0.034 0.000 0.952 55 V HN 0.574 nan 8.190 nan 0.000 0.485 56 L N 3.629 124.885 121.223 0.055 0.000 2.319 56 L HA 1.021 5.356 4.340 -0.007 0.000 0.267 56 L C -0.356 176.559 176.870 0.075 0.000 1.011 56 L CA -0.167 54.721 54.840 0.081 0.000 0.818 56 L CB 2.285 44.417 42.059 0.121 0.000 1.316 56 L HN 0.514 nan 8.230 nan 0.000 0.432 57 T N -0.033 114.593 114.554 0.121 0.000 2.923 57 T HA 0.874 5.219 4.350 -0.007 0.000 0.311 57 T C -0.564 174.247 174.700 0.186 0.000 1.183 57 T CA 0.131 62.300 62.100 0.115 0.000 1.020 57 T CB 1.500 70.411 68.868 0.073 0.000 1.165 57 T HN 1.340 nan 8.240 nan 0.000 0.482 58 G N 2.461 111.370 108.800 0.182 0.000 2.561 58 G HA2 0.704 4.660 3.960 -0.007 0.000 0.310 58 G HA3 0.704 4.660 3.960 -0.007 0.000 0.310 58 G C -2.051 172.963 174.900 0.189 0.000 1.292 58 G CA -0.749 44.487 45.100 0.227 0.000 0.811 58 G HN 0.708 nan 8.290 nan 0.000 0.482 59 R N -1.163 119.465 120.500 0.213 0.000 2.740 59 R HA 0.612 4.947 4.340 -0.007 0.000 0.273 59 R C -1.715 174.742 176.300 0.261 0.000 0.998 59 R CA -0.675 55.534 56.100 0.181 0.000 0.900 59 R CB 1.698 32.051 30.300 0.088 0.000 1.223 59 R HN 0.943 nan 8.270 nan 0.000 0.466 60 Y N -2.252 118.083 120.300 0.058 0.000 2.597 60 Y HA 0.395 4.940 4.550 -0.008 0.000 0.340 60 Y C -0.821 175.104 175.900 0.041 0.000 1.097 60 Y CA -1.527 56.608 58.100 0.057 0.000 1.037 60 Y CB 1.131 39.614 38.460 0.038 0.000 1.305 60 Y HN 0.438 nan 8.280 nan 0.000 0.463 61 D N 1.892 122.318 120.400 0.042 0.000 2.348 61 D HA 0.090 4.726 4.640 -0.007 0.000 0.259 61 D C 0.647 176.896 176.300 -0.085 0.000 1.296 61 D CA 0.609 54.584 54.000 -0.042 0.000 0.931 61 D CB 0.607 41.451 40.800 0.073 0.000 1.067 61 D HN 0.674 nan 8.370 nan 0.000 0.503 62 S N 2.242 117.722 115.700 -0.365 0.000 2.701 62 S HA 0.297 4.763 4.470 -0.007 0.000 0.220 62 S C 0.688 175.275 174.600 -0.023 0.000 0.954 62 S CA -0.206 57.849 58.200 -0.241 0.000 0.936 62 S CB 0.216 63.168 63.200 -0.414 0.000 0.777 62 S HN 0.459 nan 8.310 nan 0.000 0.518 63 A N 2.159 124.978 122.820 -0.001 0.000 3.422 63 A HA 0.557 4.873 4.320 -0.007 0.000 0.271 63 A C -2.777 174.833 177.584 0.044 0.000 1.104 63 A CA -1.060 50.993 52.037 0.027 0.000 0.899 63 A CB 0.490 19.492 19.000 0.003 0.000 1.309 63 A HN 0.386 nan 8.150 nan 0.000 0.580 64 P HA 0.517 nan 4.420 nan 0.000 0.276 64 P C 0.429 177.768 177.300 0.064 0.000 1.261 64 P CA -0.074 63.075 63.100 0.081 0.000 0.800 64 P CB 0.913 32.687 31.700 0.123 0.000 1.066 65 A N 0.631 123.485 122.820 0.057 0.000 2.492 65 A HA 0.210 4.525 4.320 -0.007 0.000 0.236 65 A C 1.472 179.085 177.584 0.048 0.000 1.078 65 A CA 0.700 52.764 52.037 0.045 0.000 0.773 65 A CB -0.709 18.315 19.000 0.039 0.000 1.023 65 A HN 0.697 nan 8.150 nan 0.000 0.504 66 T N -1.968 112.609 114.554 0.039 0.000 3.081 66 T HA 0.008 4.354 4.350 -0.007 0.000 0.250 66 T C 0.593 175.312 174.700 0.033 0.000 1.100 66 T CA 0.936 63.058 62.100 0.037 0.000 1.038 66 T CB -0.321 68.565 68.868 0.031 0.000 0.962 66 T HN 0.707 nan 8.240 nan 0.000 0.516 67 D N 0.784 121.202 120.400 0.030 0.000 2.349 67 D HA 0.227 4.862 4.640 -0.007 0.000 0.224 67 D C 1.642 177.957 176.300 0.025 0.000 1.029 67 D CA 0.571 54.586 54.000 0.025 0.000 0.879 67 D CB -0.751 40.062 40.800 0.022 0.000 0.906 67 D HN 0.593 nan 8.370 nan 0.000 0.528 68 G N -0.626 108.193 108.800 0.031 0.000 2.175 68 G HA2 -0.270 3.685 3.960 -0.007 0.000 0.244 68 G HA3 -0.270 3.685 3.960 -0.007 0.000 0.244 68 G C 0.456 175.371 174.900 0.025 0.000 0.982 68 G CA 0.145 45.261 45.100 0.026 0.000 0.641 68 G HN 0.430 nan 8.290 nan 0.000 0.527 69 S N 0.132 115.851 115.700 0.032 0.000 2.580 69 S HA 0.516 4.982 4.470 -0.007 0.000 0.266 69 S C 1.294 175.919 174.600 0.042 0.000 1.354 69 S CA 0.446 58.667 58.200 0.034 0.000 1.008 69 S CB 0.738 63.962 63.200 0.039 0.000 0.898 69 S HN 1.289 nan 8.310 nan 0.000 0.555 70 G N 0.299 109.125 108.800 0.044 0.000 2.543 70 G HA2 0.449 4.405 3.960 -0.007 0.000 0.290 70 G HA3 0.449 4.405 3.960 -0.007 0.000 0.290 70 G C -0.828 174.141 174.900 0.115 0.000 1.310 70 G CA -0.510 44.624 45.100 0.057 0.000 1.025 70 G HN 0.589 nan 8.290 nan 0.000 0.502 71 T N 0.906 115.572 114.554 0.188 0.000 2.733 71 T HA 0.539 4.885 4.350 -0.007 0.000 0.294 71 T C 0.615 175.442 174.700 0.212 0.000 0.956 71 T CA -0.012 62.228 62.100 0.233 0.000 0.987 71 T CB 0.973 70.046 68.868 0.342 0.000 0.920 71 T HN 0.795 nan 8.240 nan 0.000 0.470 72 A N 4.605 127.526 122.820 0.167 0.000 2.498 72 A HA 0.672 4.987 4.320 -0.007 0.000 0.239 72 A C 0.139 177.839 177.584 0.195 0.000 1.068 72 A CA -0.353 51.774 52.037 0.151 0.000 0.766 72 A CB -0.122 18.941 19.000 0.105 0.000 1.003 72 A HN 0.977 nan 8.150 nan 0.000 0.497 73 L N -0.235 121.105 121.223 0.194 0.000 2.838 73 L HA 0.966 5.302 4.340 -0.007 0.000 0.266 73 L C -0.442 176.562 176.870 0.223 0.000 1.040 73 L CA -0.433 54.555 54.840 0.246 0.000 0.906 73 L CB 1.661 43.893 42.059 0.288 0.000 1.501 73 L HN 1.160 nan 8.230 nan 0.000 0.407 74 G N 0.102 109.064 108.800 0.270 0.000 2.720 74 G HA2 0.664 4.619 3.960 -0.007 0.000 0.295 74 G HA3 0.664 4.619 3.960 -0.007 0.000 0.295 74 G C -2.473 172.636 174.900 0.347 0.000 1.437 74 G CA -0.232 44.982 45.100 0.190 0.000 0.886 74 G HN 1.265 nan 8.290 nan 0.000 0.509 75 W N -0.355 120.998 121.300 0.090 0.000 3.074 75 W HA 0.805 5.462 4.660 -0.005 0.000 0.332 75 W C -1.100 175.490 176.519 0.119 0.000 1.253 75 W CA -1.260 56.123 57.345 0.065 0.000 1.180 75 W CB 1.086 30.544 29.460 -0.003 0.000 1.445 75 W HN 0.593 nan 8.180 nan 0.000 0.573 76 T N 1.836 116.545 114.554 0.258 0.000 2.876 76 T HA 0.651 4.996 4.350 -0.007 0.000 0.289 76 T C -1.471 173.294 174.700 0.109 0.000 1.014 76 T CA -0.647 61.521 62.100 0.112 0.000 0.986 76 T CB 1.875 70.766 68.868 0.038 0.000 1.021 76 T HN 0.442 nan 8.240 nan 0.000 0.458 77 V N 2.069 121.948 119.914 -0.057 0.000 2.525 77 V HA 0.734 4.849 4.120 -0.007 0.000 0.299 77 V C -0.115 175.648 176.094 -0.550 0.000 1.034 77 V CA -0.972 61.120 62.300 -0.347 0.000 0.863 77 V CB 1.584 32.994 31.823 -0.687 0.000 0.999 77 V HN 1.110 nan 8.190 nan 0.000 0.423 78 A N 3.981 126.579 122.820 -0.369 0.000 2.309 78 A HA 0.651 4.967 4.320 -0.007 0.000 0.298 78 A C -0.820 176.565 177.584 -0.331 0.000 1.165 78 A CA -0.405 51.473 52.037 -0.266 0.000 0.821 78 A CB 0.361 19.328 19.000 -0.056 0.000 1.102 78 A HN 0.901 nan 8.150 nan 0.000 0.500 79 W N 2.513 123.765 121.300 -0.079 0.000 1.611 79 W HA 0.423 5.078 4.660 -0.007 0.000 0.395 79 W C 0.631 177.195 176.519 0.075 0.000 0.698 79 W CA -0.052 57.154 57.345 -0.233 0.000 1.845 79 W CB 0.289 29.531 29.460 -0.363 0.000 1.818 79 W HN 0.631 nan 8.180 nan 0.000 0.270 80 K N 3.339 123.991 120.400 0.420 0.000 2.535 80 K HA 0.295 4.610 4.320 -0.007 0.000 0.250 80 K C -0.654 176.154 176.600 0.346 0.000 0.948 80 K CA -0.476 56.031 56.287 0.368 0.000 0.796 80 K CB 0.980 33.594 32.500 0.190 0.000 1.216 80 K HN 0.267 nan 8.250 nan 0.000 0.432 81 N N 1.717 120.551 118.700 0.224 0.000 3.387 81 N HA 0.160 4.895 4.740 -0.007 0.000 0.322 81 N C -0.118 175.454 175.510 0.102 0.000 1.588 81 N CA -0.759 52.306 53.050 0.026 0.000 0.778 81 N CB -0.088 38.200 38.487 -0.332 0.000 1.883 81 N HN 0.568 nan 8.380 nan 0.000 0.628 82 N N -1.678 117.105 118.700 0.138 0.000 2.520 82 N HA -0.026 4.709 4.740 -0.007 0.000 0.185 82 N C 0.239 175.880 175.510 0.218 0.000 1.068 82 N CA 0.974 54.133 53.050 0.181 0.000 0.911 82 N CB -0.139 38.462 38.487 0.190 0.000 0.961 82 N HN 0.330 nan 8.380 nan 0.000 0.446 83 Y N 0.545 120.832 120.300 -0.022 0.000 2.239 83 Y HA 0.230 4.775 4.550 -0.007 0.000 0.293 83 Y C 1.074 176.995 175.900 0.035 0.000 1.126 83 Y CA 0.354 58.454 58.100 0.001 0.000 1.128 83 Y CB 0.182 38.636 38.460 -0.010 0.000 1.066 83 Y HN -0.067 nan 8.280 nan 0.000 0.516 84 R N -0.126 120.524 120.500 0.251 0.000 2.869 84 R HA 0.489 4.825 4.340 -0.007 0.000 0.263 84 R C -1.495 174.911 176.300 0.177 0.000 1.066 84 R CA -0.962 55.245 56.100 0.180 0.000 0.960 84 R CB 1.224 31.632 30.300 0.180 0.000 1.221 84 R HN -0.048 nan 8.270 nan 0.000 0.474 85 N N -0.469 118.262 118.700 0.050 0.000 2.581 85 N HA 0.261 4.996 4.740 -0.007 0.000 0.279 85 N C -0.460 174.897 175.510 -0.255 0.000 1.124 85 N CA -0.184 52.820 53.050 -0.076 0.000 0.833 85 N CB 1.906 40.272 38.487 -0.201 0.000 1.338 85 N HN 0.737 nan 8.380 nan 0.000 0.533 86 A N 1.947 124.732 122.820 -0.058 0.000 2.209 86 A HA 0.012 4.327 4.320 -0.007 0.000 0.212 86 A C 0.145 177.721 177.584 -0.015 0.000 1.158 86 A CA 0.473 52.476 52.037 -0.057 0.000 0.742 86 A CB -0.638 18.338 19.000 -0.041 0.000 0.790 86 A HN 0.805 nan 8.150 nan 0.000 0.472 87 H N 0.005 119.142 119.070 0.112 0.000 2.677 87 H HA -0.140 4.411 4.556 -0.008 0.000 0.321 87 H C 0.165 175.545 175.328 0.087 0.000 1.171 87 H CA 0.782 56.883 56.048 0.088 0.000 1.139 87 H CB -2.119 27.678 29.762 0.058 0.000 1.515 87 H HN 0.830 nan 8.280 nan 0.000 0.423 88 S N -1.831 114.003 115.700 0.223 0.000 2.643 88 S HA 0.932 5.398 4.470 -0.007 0.000 0.270 88 S C -0.705 174.059 174.600 0.273 0.000 1.166 88 S CA -0.499 57.825 58.200 0.208 0.000 0.815 88 S CB 3.018 66.307 63.200 0.149 0.000 1.139 88 S HN 0.944 nan 8.310 nan 0.000 0.472 89 A N 0.449 123.385 122.820 0.195 0.000 2.520 89 A HA 0.830 5.146 4.320 -0.007 0.000 0.298 89 A C -0.637 176.974 177.584 0.044 0.000 1.051 89 A CA -0.669 51.407 52.037 0.064 0.000 0.690 89 A CB 1.719 20.710 19.000 -0.014 0.000 1.281 89 A HN 0.798 nan 8.150 nan 0.000 0.402 90 T N 1.898 116.417 114.554 -0.058 0.000 2.855 90 T HA 0.729 5.075 4.350 -0.007 0.000 0.281 90 T C -0.151 174.327 174.700 -0.370 0.000 1.007 90 T CA -0.015 61.909 62.100 -0.294 0.000 1.009 90 T CB 1.356 69.863 68.868 -0.600 0.000 0.983 90 T HN 1.048 nan 8.240 nan 0.000 0.455 91 T N 0.409 114.726 114.554 -0.394 0.000 2.812 91 T HA 0.579 4.924 4.350 -0.007 0.000 0.282 91 T C -0.992 173.457 174.700 -0.419 0.000 0.990 91 T CA -0.863 61.062 62.100 -0.293 0.000 0.960 91 T CB 0.957 69.734 68.868 -0.151 0.000 0.948 91 T HN 0.520 nan 8.240 nan 0.000 0.438 92 W N 2.002 122.926 121.300 -0.627 0.000 2.478 92 W HA 0.581 5.238 4.660 -0.005 0.000 0.318 92 W C 0.093 176.275 176.519 -0.562 0.000 1.062 92 W CA -0.847 56.077 57.345 -0.701 0.000 1.210 92 W CB 2.114 30.631 29.460 -1.573 0.000 1.325 92 W HN 0.704 nan 8.180 nan 0.000 0.496 93 S N 2.240 117.887 115.700 -0.088 0.000 2.659 93 S HA 0.824 5.289 4.470 -0.007 0.000 0.312 93 S C -0.163 174.458 174.600 0.035 0.000 1.114 93 S CA -0.121 58.062 58.200 -0.028 0.000 1.063 93 S CB 0.944 64.130 63.200 -0.024 0.000 0.996 93 S HN 0.721 nan 8.310 nan 0.000 0.478 94 G N 2.894 111.742 108.800 0.079 0.000 2.664 94 G HA2 0.630 4.586 3.960 -0.007 0.000 0.303 94 G HA3 0.630 4.586 3.960 -0.007 0.000 0.303 94 G C -2.080 172.905 174.900 0.142 0.000 1.243 94 G CA -0.762 44.411 45.100 0.122 0.000 0.826 94 G HN 0.809 nan 8.290 nan 0.000 0.498 95 Q N -1.258 118.634 119.800 0.153 0.000 2.377 95 Q HA 0.585 4.920 4.340 -0.007 0.000 0.279 95 Q C -1.880 174.224 176.000 0.172 0.000 1.049 95 Q CA -1.045 54.854 55.803 0.160 0.000 0.825 95 Q CB 2.649 31.457 28.738 0.117 0.000 1.401 95 Q HN 0.713 nan 8.270 nan 0.000 0.404 96 Y N 1.425 121.756 120.300 0.051 0.000 2.308 96 Y HA 0.590 5.135 4.550 -0.008 0.000 0.329 96 Y C -1.402 174.535 175.900 0.062 0.000 1.111 96 Y CA -0.549 57.559 58.100 0.015 0.000 1.179 96 Y CB 1.364 39.803 38.460 -0.035 0.000 1.201 96 Y HN 0.520 nan 8.280 nan 0.000 0.483 97 V N 6.885 126.428 119.914 -0.618 0.000 2.482 97 V HA 0.521 4.637 4.120 -0.007 0.000 0.295 97 V C 0.436 176.112 176.094 -0.696 0.000 1.026 97 V CA -0.412 61.573 62.300 -0.526 0.000 0.856 97 V CB 1.198 32.915 31.823 -0.176 0.000 1.001 97 V HN 1.097 nan 8.190 nan 0.000 0.424 98 G N 2.514 110.955 108.800 -0.599 0.000 2.563 98 G HA2 0.776 4.732 3.960 -0.007 0.000 0.283 98 G HA3 0.776 4.732 3.960 -0.007 0.000 0.283 98 G C 0.208 175.063 174.900 -0.075 0.000 1.309 98 G CA 0.223 45.175 45.100 -0.246 0.000 1.022 98 G HN 1.531 nan 8.290 nan 0.000 0.501 99 G N -2.477 106.327 108.800 0.006 0.000 2.346 99 G HA2 0.475 4.430 3.960 -0.007 0.000 0.294 99 G HA3 0.475 4.430 3.960 -0.007 0.000 0.294 99 G C 0.798 175.718 174.900 0.033 0.000 1.294 99 G CA 0.427 45.536 45.100 0.016 0.000 0.962 99 G HN 1.545 nan 8.290 nan 0.000 0.508 100 A N -0.766 122.071 122.820 0.029 0.000 1.940 100 A HA 0.282 4.598 4.320 -0.007 0.000 0.219 100 A C 1.212 178.820 177.584 0.040 0.000 1.176 100 A CA 2.685 54.740 52.037 0.030 0.000 0.631 100 A CB -0.192 18.823 19.000 0.024 0.000 0.814 100 A HN 0.919 nan 8.150 nan 0.000 0.446 101 E N -0.248 119.980 120.200 0.047 0.000 2.183 101 E HA 0.590 4.936 4.350 -0.007 0.000 0.250 101 E C -0.446 176.210 176.600 0.094 0.000 0.901 101 E CA -0.092 56.350 56.400 0.070 0.000 0.741 101 E CB 0.609 30.351 29.700 0.070 0.000 1.182 101 E HN 0.418 nan 8.360 nan 0.000 0.425 102 A N 4.458 127.357 122.820 0.133 0.000 2.477 102 A HA 0.556 4.871 4.320 -0.007 0.000 0.246 102 A C 0.046 177.856 177.584 0.377 0.000 1.078 102 A CA -0.008 52.159 52.037 0.217 0.000 0.770 102 A CB 0.340 19.550 19.000 0.350 0.000 1.011 102 A HN 0.606 nan 8.150 nan 0.000 0.494 103 R N 0.969 121.642 120.500 0.289 0.000 2.725 103 R HA 0.646 4.982 4.340 -0.007 0.000 0.277 103 R C -1.535 174.865 176.300 0.167 0.000 0.987 103 R CA -0.531 55.748 56.100 0.297 0.000 0.901 103 R CB 1.805 32.202 30.300 0.161 0.000 1.207 103 R HN 0.710 nan 8.270 nan 0.000 0.463 104 I N 3.115 123.786 120.570 0.168 0.000 2.411 104 I HA 0.320 4.485 4.170 -0.007 0.000 0.284 104 I C -0.778 175.514 176.117 0.291 0.000 1.012 104 I CA -0.896 60.483 61.300 0.130 0.000 1.119 104 I CB 1.670 39.621 38.000 -0.081 0.000 1.261 104 I HN 0.359 nan 8.210 nan 0.000 0.448 105 N N 5.179 124.012 118.700 0.221 0.000 2.422 105 N HA 0.434 5.169 4.740 -0.007 0.000 0.266 105 N C -0.286 175.366 175.510 0.237 0.000 1.007 105 N CA -0.198 52.985 53.050 0.220 0.000 0.941 105 N CB 2.006 40.576 38.487 0.137 0.000 1.115 105 N HN 0.645 nan 8.380 nan 0.000 0.492 106 T N -0.933 113.801 114.554 0.301 0.000 2.901 106 T HA 0.460 4.805 4.350 -0.007 0.000 0.293 106 T C -0.629 174.204 174.700 0.222 0.000 1.084 106 T CA -0.917 61.357 62.100 0.291 0.000 1.008 106 T CB 2.313 71.469 68.868 0.479 0.000 1.170 106 T HN 0.139 nan 8.240 nan 0.000 0.509 107 Q N 1.159 121.025 119.800 0.110 0.000 2.342 107 Q HA 0.454 4.790 4.340 -0.007 0.000 0.267 107 Q C -1.037 174.914 176.000 -0.082 0.000 1.038 107 Q CA -0.669 55.102 55.803 -0.054 0.000 0.832 107 Q CB 2.559 31.240 28.738 -0.096 0.000 1.323 107 Q HN 0.900 nan 8.270 nan 0.000 0.448 108 W N 2.037 123.212 121.300 -0.207 0.000 2.962 108 W HA 0.698 5.356 4.660 -0.004 0.000 0.341 108 W C -1.728 174.587 176.519 -0.340 0.000 1.155 108 W CA -1.007 56.064 57.345 -0.457 0.000 1.165 108 W CB 0.830 29.712 29.460 -0.965 0.000 1.435 108 W HN 0.370 nan 8.180 nan 0.000 0.546 109 L N 3.673 124.915 121.223 0.032 0.000 2.349 109 L HA 0.398 4.734 4.340 -0.007 0.000 0.278 109 L C -0.870 176.024 176.870 0.040 0.000 0.996 109 L CA -0.998 53.863 54.840 0.035 0.000 0.825 109 L CB 1.771 43.801 42.059 -0.048 0.000 1.243 109 L HN 0.248 nan 8.230 nan 0.000 0.412 110 L N 3.427 124.728 121.223 0.129 0.000 2.318 110 L HA 0.534 4.869 4.340 -0.007 0.000 0.277 110 L C -0.411 176.477 176.870 0.030 0.000 1.008 110 L CA 0.214 55.070 54.840 0.026 0.000 0.846 110 L CB 1.417 43.463 42.059 -0.021 0.000 1.220 110 L HN 0.443 nan 8.230 nan 0.000 0.423 111 T N 3.274 117.839 114.554 0.018 0.000 2.771 111 T HA 0.531 4.877 4.350 -0.007 0.000 0.281 111 T C -0.052 174.670 174.700 0.037 0.000 0.982 111 T CA -0.328 61.785 62.100 0.021 0.000 0.978 111 T CB 0.970 69.844 68.868 0.011 0.000 0.930 111 T HN 0.645 nan 8.240 nan 0.000 0.447 112 S N 1.872 117.591 115.700 0.031 0.000 2.541 112 S HA 0.609 5.075 4.470 -0.007 0.000 0.283 112 S C 0.856 175.481 174.600 0.042 0.000 1.196 112 S CA -0.931 57.296 58.200 0.045 0.000 1.062 112 S CB 1.337 64.555 63.200 0.030 0.000 1.009 112 S HN 0.891 nan 8.310 nan 0.000 0.502 113 G N 1.728 110.563 108.800 0.059 0.000 2.441 113 G HA2 0.473 4.428 3.960 -0.007 0.000 0.243 113 G HA3 0.473 4.428 3.960 -0.007 0.000 0.243 113 G C -0.029 174.881 174.900 0.016 0.000 1.281 113 G CA -0.178 44.938 45.100 0.028 0.000 0.854 113 G HN 0.795 nan 8.290 nan 0.000 0.560 114 T N -1.770 112.785 114.554 0.002 0.000 2.840 114 T HA 0.643 4.988 4.350 -0.007 0.000 0.317 114 T C 0.153 174.848 174.700 -0.008 0.000 1.401 114 T CA -0.235 61.864 62.100 -0.001 0.000 1.028 114 T CB 1.305 70.175 68.868 0.002 0.000 1.317 114 T HN 0.923 nan 8.240 nan 0.000 0.495 115 T N -0.022 114.528 114.554 -0.008 0.000 2.828 115 T HA 0.370 4.715 4.350 -0.007 0.000 0.290 115 T C 0.975 175.671 174.700 -0.006 0.000 1.019 115 T CA -0.556 61.539 62.100 -0.009 0.000 1.031 115 T CB 0.550 69.414 68.868 -0.007 0.000 1.001 115 T HN 0.618 nan 8.240 nan 0.000 0.531 116 E N 0.455 120.651 120.200 -0.006 0.000 2.268 116 E HA -0.035 4.311 4.350 -0.007 0.000 0.195 116 E C 2.334 178.931 176.600 -0.005 0.000 0.995 116 E CA 1.086 57.483 56.400 -0.005 0.000 0.836 116 E CB -0.837 28.860 29.700 -0.005 0.000 0.763 116 E HN 0.809 nan 8.360 nan 0.000 0.491 117 A N 2.119 124.936 122.820 -0.004 0.000 1.940 117 A HA -0.172 4.144 4.320 -0.007 0.000 0.219 117 A C 1.489 179.071 177.584 -0.003 0.000 1.176 117 A CA 1.466 53.501 52.037 -0.004 0.000 0.631 117 A CB -0.283 18.715 19.000 -0.003 0.000 0.814 117 A HN 0.217 nan 8.150 nan 0.000 0.446 118 N N -0.235 118.463 118.700 -0.003 0.000 2.238 118 N HA 0.295 5.030 4.740 -0.007 0.000 0.222 118 N C 1.101 176.610 175.510 -0.002 0.000 1.133 118 N CA 0.706 53.755 53.050 -0.002 0.000 0.854 118 N CB 0.148 38.635 38.487 -0.001 0.000 1.041 118 N HN 0.386 nan 8.380 nan 0.000 0.510 119 A N 1.125 123.943 122.820 -0.003 0.000 2.019 119 A HA 0.030 4.346 4.320 -0.007 0.000 0.219 119 A C 2.344 179.926 177.584 -0.005 0.000 1.164 119 A CA 1.487 53.522 52.037 -0.004 0.000 0.644 119 A CB -0.420 18.578 19.000 -0.004 0.000 0.805 119 A HN 0.348 nan 8.150 nan 0.000 0.449 120 A N -0.457 122.360 122.820 -0.006 0.000 2.019 120 A HA -0.097 4.219 4.320 -0.007 0.000 0.219 120 A C 1.767 179.347 177.584 -0.007 0.000 1.164 120 A CA 1.567 53.600 52.037 -0.007 0.000 0.644 120 A CB -0.227 18.769 19.000 -0.008 0.000 0.805 120 A HN 0.480 nan 8.150 nan 0.000 0.449 121 K N 0.130 120.527 120.400 -0.005 0.000 2.576 121 K HA 0.119 4.435 4.320 -0.007 0.000 0.209 121 K C 1.070 177.669 176.600 -0.001 0.000 1.049 121 K CA 0.487 56.771 56.287 -0.004 0.000 1.140 121 K CB 0.383 32.881 32.500 -0.004 0.000 0.871 121 K HN 0.561 nan 8.250 nan 0.000 0.479 122 S N -0.775 114.924 115.700 -0.001 0.000 2.470 122 S HA -0.004 4.462 4.470 -0.007 0.000 0.225 122 S C 0.866 175.470 174.600 0.006 0.000 1.006 122 S CA 0.187 58.389 58.200 0.003 0.000 0.934 122 S CB 0.173 63.375 63.200 0.003 0.000 0.778 122 S HN -0.020 nan 8.310 nan 0.000 0.517 123 T N 2.583 117.138 114.554 0.002 0.000 2.815 123 T HA 0.567 4.913 4.350 -0.007 0.000 0.289 123 T C -0.641 174.063 174.700 0.007 0.000 1.000 123 T CA -0.543 61.560 62.100 0.005 0.000 0.958 123 T CB 1.305 70.168 68.868 -0.007 0.000 0.944 123 T HN 0.172 nan 8.240 nan 0.000 0.442 124 L N 3.062 124.309 121.223 0.041 0.000 2.357 124 L HA 0.745 5.080 4.340 -0.007 0.000 0.273 124 L C -0.014 176.868 176.870 0.020 0.000 1.080 124 L CA -0.860 54.018 54.840 0.064 0.000 0.803 124 L CB 1.425 43.587 42.059 0.172 0.000 1.174 124 L HN 0.316 nan 8.230 nan 0.000 0.443 125 V N 1.915 121.725 119.914 -0.172 0.000 2.769 125 V HA 0.985 5.101 4.120 -0.007 0.000 0.312 125 V C -0.100 175.430 176.094 -0.941 0.000 1.061 125 V CA 0.098 62.125 62.300 -0.456 0.000 0.931 125 V CB 1.810 33.458 31.823 -0.292 0.000 1.010 125 V HN 0.861 nan 8.190 nan 0.000 0.433 126 G N 3.705 111.492 108.800 -1.688 0.000 2.606 126 G HA2 0.660 4.616 3.960 -0.007 0.000 0.300 126 G HA3 0.660 4.616 3.960 -0.007 0.000 0.300 126 G C -1.765 172.273 174.900 -1.437 0.000 1.360 126 G CA -0.424 43.591 45.100 -1.808 0.000 0.783 126 G HN 1.356 nan 8.290 nan 0.000 0.484 127 H N -1.164 117.481 119.070 -0.708 0.000 2.759 127 H HA 0.753 5.304 4.556 -0.009 0.000 0.354 127 H C -1.855 173.587 175.328 0.190 0.000 1.074 127 H CA -0.991 54.922 56.048 -0.225 0.000 1.226 127 H CB 2.533 32.218 29.762 -0.128 0.000 1.648 127 H HN 0.260 nan 8.280 nan 0.000 0.529 128 D N 2.066 122.723 120.400 0.428 0.000 2.498 128 D HA 0.350 4.985 4.640 -0.007 0.000 0.247 128 D C -0.556 175.841 176.300 0.163 0.000 1.070 128 D CA -0.534 53.646 54.000 0.301 0.000 0.842 128 D CB 2.327 43.361 40.800 0.390 0.000 1.361 128 D HN 0.604 nan 8.370 nan 0.000 0.484 129 T N 1.959 116.511 114.554 -0.004 0.000 2.786 129 T HA 0.440 4.786 4.350 -0.007 0.000 0.283 129 T C -0.362 174.294 174.700 -0.074 0.000 0.992 129 T CA -0.453 61.686 62.100 0.065 0.000 0.954 129 T CB 0.162 69.103 68.868 0.122 0.000 0.934 129 T HN 0.051 nan 8.240 nan 0.000 0.440 130 F N 1.720 121.836 119.950 0.276 0.000 2.399 130 F HA 0.663 5.186 4.527 -0.007 0.000 0.334 130 F C 1.055 177.150 175.800 0.492 0.000 1.097 130 F CA -0.515 57.700 58.000 0.358 0.000 1.076 130 F CB 1.822 40.995 39.000 0.287 0.000 1.162 130 F HN 0.374 nan 8.300 nan 0.000 0.495 131 T N 2.070 117.082 114.554 0.763 0.000 2.843 131 T HA 0.400 4.746 4.350 -0.007 0.000 0.302 131 T C -0.564 174.413 174.700 0.462 0.000 1.232 131 T CA -0.879 61.589 62.100 0.613 0.000 1.009 131 T CB 1.324 70.404 68.868 0.353 0.000 1.254 131 T HN 0.491 nan 8.240 nan 0.000 0.504 132 K N 0.000 120.497 120.400 0.162 0.000 2.780 132 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 132 K CA 0.000 56.258 56.287 -0.049 0.000 0.838 132 K CB 0.000 32.331 32.500 -0.281 0.000 1.064 132 K HN 0.000 nan 8.250 nan 0.000 0.543