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 1swp_1_D DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAFKSTLV 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 3.949 3.960 -0.019 0.000 0.244 16 G C 0.000 174.820 174.900 -0.133 0.000 0.946 16 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 17 I N 0.601 120.950 120.570 -0.368 0.000 2.494 17 I HA 0.047 4.206 4.170 -0.019 0.000 0.250 17 I C 1.465 177.524 176.117 -0.098 0.000 1.112 17 I CA 0.751 61.840 61.300 -0.350 0.000 1.438 17 I CB -0.067 37.524 38.000 -0.682 0.000 1.111 17 I HN 0.033 nan 8.210 nan 0.000 0.431 18 T N 1.971 116.409 114.554 -0.193 0.000 2.933 18 T HA 0.380 4.719 4.350 -0.019 0.000 0.306 18 T C 0.289 174.902 174.700 -0.145 0.000 1.045 18 T CA 0.879 62.872 62.100 -0.179 0.000 1.143 18 T CB 0.433 69.203 68.868 -0.164 0.000 1.003 18 T HN 0.678 nan 8.240 nan 0.000 0.540 19 G N 2.261 110.944 108.800 -0.194 0.000 2.325 19 G HA2 0.240 4.189 3.960 -0.019 0.000 0.285 19 G HA3 0.240 4.189 3.960 -0.019 0.000 0.285 19 G C -0.854 173.840 174.900 -0.343 0.000 1.303 19 G CA -0.974 43.963 45.100 -0.272 0.000 0.970 19 G HN 0.711 nan 8.290 nan 0.000 0.490 20 T N 0.661 114.946 114.554 -0.448 0.000 2.799 20 T HA 0.631 4.969 4.350 -0.019 0.000 0.286 20 T C -1.012 173.265 174.700 -0.705 0.000 0.973 20 T CA 0.278 62.084 62.100 -0.490 0.000 1.035 20 T CB 0.790 69.415 68.868 -0.406 0.000 0.932 20 T HN 0.485 nan 8.240 nan 0.000 0.469 21 W N 1.651 122.551 121.300 -0.668 0.000 2.962 21 W HA 0.661 5.311 4.660 -0.017 0.000 0.341 21 W C -1.299 174.911 176.519 -0.515 0.000 1.155 21 W CA -0.992 56.094 57.345 -0.432 0.000 1.165 21 W CB 1.133 30.487 29.460 -0.176 0.000 1.435 21 W HN 0.550 nan 8.180 nan 0.000 0.546 22 Y N 1.713 122.301 120.300 0.481 0.000 2.512 22 Y HA 0.406 4.949 4.550 -0.012 0.000 0.348 22 Y C 0.268 176.438 175.900 0.451 0.000 0.990 22 Y CA -1.336 56.990 58.100 0.375 0.000 1.033 22 Y CB 1.459 40.033 38.460 0.190 0.000 1.259 22 Y HN 0.422 nan 8.280 nan 0.000 0.461 23 N N 0.392 119.362 118.700 0.449 0.000 2.525 23 N HA 0.115 4.843 4.740 -0.019 0.000 0.288 23 N C 0.696 176.275 175.510 0.116 0.000 1.242 23 N CA -0.903 52.208 53.050 0.101 0.000 0.905 23 N CB 0.556 38.804 38.487 -0.400 0.000 1.258 23 N HN 0.683 nan 8.380 nan 0.000 0.551 24 Q N -0.204 119.624 119.800 0.047 0.000 2.449 24 Q HA -0.106 4.222 4.340 -0.019 0.000 0.214 24 Q C 0.625 176.666 176.000 0.069 0.000 0.986 24 Q CA 1.419 57.261 55.803 0.065 0.000 0.893 24 Q CB -0.493 28.279 28.738 0.056 0.000 0.940 24 Q HN 0.763 nan 8.270 nan 0.000 0.477 25 L N -0.413 120.858 121.223 0.081 0.000 2.529 25 L HA 0.205 4.534 4.340 -0.019 0.000 0.223 25 L C 1.239 178.167 176.870 0.096 0.000 1.113 25 L CA 0.544 55.434 54.840 0.083 0.000 0.861 25 L CB 0.057 42.172 42.059 0.094 0.000 1.012 25 L HN 0.477 nan 8.230 nan 0.000 0.461 26 G N -0.548 108.329 108.800 0.127 0.000 2.132 26 G HA2 -0.248 3.701 3.960 -0.019 0.000 0.234 26 G HA3 -0.248 3.701 3.960 -0.019 0.000 0.234 26 G C 0.256 175.261 174.900 0.175 0.000 0.989 26 G CA 0.205 45.389 45.100 0.138 0.000 0.676 26 G HN 0.253 nan 8.290 nan 0.000 0.522 27 S N 0.158 115.978 115.700 0.200 0.000 2.592 27 S HA 0.641 5.100 4.470 -0.019 0.000 0.271 27 S C 0.473 175.146 174.600 0.121 0.000 1.326 27 S CA 0.459 58.760 58.200 0.168 0.000 1.024 27 S CB 1.300 64.659 63.200 0.265 0.000 0.921 27 S HN 0.451 nan 8.310 nan 0.000 0.527 28 T N 3.028 117.539 114.554 -0.072 0.000 2.792 28 T HA 0.470 4.808 4.350 -0.019 0.000 0.280 28 T C -1.177 173.291 174.700 -0.386 0.000 0.990 28 T CA -0.324 61.693 62.100 -0.139 0.000 0.960 28 T CB 0.523 69.365 68.868 -0.043 0.000 0.939 28 T HN 0.421 nan 8.240 nan 0.000 0.439 29 F N 4.739 124.374 119.950 -0.525 0.000 2.434 29 F HA 0.651 5.159 4.527 -0.031 0.000 0.355 29 F C -1.398 174.175 175.800 -0.379 0.000 1.115 29 F CA -2.029 55.623 58.000 -0.580 0.000 1.010 29 F CB 0.260 38.826 39.000 -0.724 0.000 1.234 29 F HN 0.441 nan 8.300 nan 0.000 0.439 30 I N 7.448 127.809 120.570 -0.350 0.000 2.354 30 I HA 0.445 4.603 4.170 -0.019 0.000 0.286 30 I C -0.931 174.906 176.117 -0.467 0.000 1.007 30 I CA -0.816 60.244 61.300 -0.401 0.000 1.167 30 I CB 1.441 39.308 38.000 -0.222 0.000 1.320 30 I HN 0.384 nan 8.210 nan 0.000 0.458 31 V N 2.325 121.873 119.914 -0.610 0.000 2.823 31 V HA 0.649 4.758 4.120 -0.019 0.000 0.312 31 V C -0.180 175.704 176.094 -0.351 0.000 1.072 31 V CA -0.542 61.416 62.300 -0.569 0.000 0.937 31 V CB 1.759 33.071 31.823 -0.852 0.000 1.013 31 V HN 0.602 nan 8.190 nan 0.000 0.430 32 T N 2.895 117.290 114.554 -0.265 0.000 2.809 32 T HA 0.690 5.028 4.350 -0.019 0.000 0.284 32 T C 0.008 174.596 174.700 -0.187 0.000 0.992 32 T CA -0.120 61.864 62.100 -0.194 0.000 0.957 32 T CB 1.477 70.269 68.868 -0.126 0.000 0.942 32 T HN 1.173 nan 8.240 nan 0.000 0.439 33 A N 3.077 125.764 122.820 -0.221 0.000 2.391 33 A HA 0.692 5.001 4.320 -0.019 0.000 0.316 33 A C 0.904 178.475 177.584 -0.021 0.000 1.381 33 A CA -0.605 51.298 52.037 -0.224 0.000 0.998 33 A CB -0.146 18.524 19.000 -0.549 0.000 1.147 33 A HN 0.925 nan 8.150 nan 0.000 0.545 34 G N 0.598 109.449 108.800 0.084 0.000 2.569 34 G HA2 0.449 4.397 3.960 -0.019 0.000 0.249 34 G HA3 0.449 4.397 3.960 -0.019 0.000 0.249 34 G C 1.010 176.007 174.900 0.162 0.000 1.216 34 G CA 0.091 45.245 45.100 0.090 0.000 0.845 34 G HN 1.247 nan 8.290 nan 0.000 0.568 35 A N -0.016 122.857 122.820 0.088 0.000 2.168 35 A HA 0.028 4.336 4.320 -0.019 0.000 0.215 35 A C 1.729 179.321 177.584 0.014 0.000 1.152 35 A CA 1.485 53.566 52.037 0.073 0.000 0.716 35 A CB -0.149 18.873 19.000 0.038 0.000 0.794 35 A HN 0.754 nan 8.150 nan 0.000 0.465 36 D N -1.371 119.036 120.400 0.011 0.000 2.325 36 D HA 0.215 4.844 4.640 -0.019 0.000 0.234 36 D C 1.047 177.296 176.300 -0.085 0.000 1.122 36 D CA 0.750 54.733 54.000 -0.030 0.000 0.850 36 D CB -0.365 40.430 40.800 -0.007 0.000 0.921 36 D HN 0.552 nan 8.370 nan 0.000 0.513 37 G N 0.181 108.871 108.800 -0.183 0.000 2.179 37 G HA2 -0.210 3.739 3.960 -0.019 0.000 0.260 37 G HA3 -0.210 3.739 3.960 -0.019 0.000 0.260 37 G C 0.446 175.285 174.900 -0.101 0.000 0.977 37 G CA 0.144 44.971 45.100 -0.455 0.000 0.641 37 G HN 0.796 nan 8.290 nan 0.000 0.533 38 A N -0.440 122.450 122.820 0.115 0.000 2.302 38 A HA 0.818 5.127 4.320 -0.019 0.000 0.285 38 A C -0.369 177.350 177.584 0.226 0.000 1.105 38 A CA -0.169 51.961 52.037 0.154 0.000 0.816 38 A CB 1.079 20.126 19.000 0.079 0.000 1.067 38 A HN 0.929 nan 8.150 nan 0.000 0.489 39 L N 1.850 123.160 121.223 0.145 0.000 2.376 39 L HA 0.614 4.943 4.340 -0.019 0.000 0.275 39 L C 0.084 176.963 176.870 0.016 0.000 0.987 39 L CA 0.377 55.249 54.840 0.053 0.000 0.828 39 L CB 1.877 43.984 42.059 0.080 0.000 1.249 39 L HN 0.898 nan 8.230 nan 0.000 0.409 40 T N 0.404 114.932 114.554 -0.043 0.000 2.906 40 T HA 1.009 5.347 4.350 -0.019 0.000 0.295 40 T C -0.110 174.543 174.700 -0.079 0.000 1.061 40 T CA -0.365 61.714 62.100 -0.035 0.000 1.000 40 T CB 2.291 71.143 68.868 -0.027 0.000 1.103 40 T HN 0.926 nan 8.240 nan 0.000 0.486 41 G N 0.955 109.728 108.800 -0.045 0.000 2.368 41 G HA2 0.499 4.447 3.960 -0.019 0.000 0.269 41 G HA3 0.499 4.447 3.960 -0.019 0.000 0.269 41 G C -1.242 173.662 174.900 0.005 0.000 1.291 41 G CA -0.243 44.822 45.100 -0.059 0.000 0.903 41 G HN 1.178 nan 8.290 nan 0.000 0.483 42 T N -1.612 112.953 114.554 0.018 0.000 2.906 42 T HA 0.685 5.024 4.350 -0.019 0.000 0.295 42 T C -1.604 173.206 174.700 0.184 0.000 1.061 42 T CA -0.506 61.647 62.100 0.089 0.000 1.000 42 T CB 2.601 71.500 68.868 0.052 0.000 1.103 42 T HN 0.925 nan 8.240 nan 0.000 0.486 43 Y N 0.301 120.686 120.300 0.141 0.000 2.442 43 Y HA 0.574 5.117 4.550 -0.012 0.000 0.344 43 Y C -0.660 175.435 175.900 0.324 0.000 0.976 43 Y CA -0.884 57.334 58.100 0.197 0.000 1.040 43 Y CB 2.078 40.629 38.460 0.150 0.000 1.228 43 Y HN 0.830 nan 8.280 nan 0.000 0.451 44 E N 2.927 123.229 120.200 0.170 0.000 2.191 44 E HA 0.378 4.716 4.350 -0.019 0.000 0.263 44 E C -1.464 175.320 176.600 0.306 0.000 0.881 44 E CA -0.497 56.081 56.400 0.296 0.000 0.757 44 E CB 1.482 31.262 29.700 0.134 0.000 1.147 44 E HN 0.498 nan 8.360 nan 0.000 0.414 45 S N 2.434 118.398 115.700 0.441 0.000 2.442 45 S HA 0.441 4.899 4.470 -0.019 0.000 0.297 45 S C 0.645 175.335 174.600 0.150 0.000 1.131 45 S CA -0.098 58.289 58.200 0.312 0.000 1.092 45 S CB 1.282 64.555 63.200 0.122 0.000 0.998 45 S HN 0.653 nan 8.310 nan 0.000 0.478 46 A N 4.091 126.984 122.820 0.122 0.000 2.119 46 A HA 0.303 4.611 4.320 -0.019 0.000 0.216 46 A C 0.817 178.417 177.584 0.026 0.000 1.152 46 A CA 0.903 52.984 52.037 0.074 0.000 0.708 46 A CB -0.354 18.694 19.000 0.080 0.000 0.805 46 A HN 1.075 nan 8.150 nan 0.000 0.460 47 V N -5.460 114.449 119.914 -0.007 0.000 3.074 47 V HA 0.897 5.006 4.120 -0.019 0.000 0.314 47 V C 0.282 176.278 176.094 -0.163 0.000 1.117 47 V CA -0.386 61.875 62.300 -0.065 0.000 1.014 47 V CB 0.761 32.548 31.823 -0.060 0.000 1.057 47 V HN 1.873 nan 8.190 nan 0.000 0.438 48 G N 1.628 110.323 108.800 -0.174 0.000 2.728 48 G HA2 -0.188 3.761 3.960 -0.019 0.000 0.294 48 G HA3 -0.188 3.761 3.960 -0.019 0.000 0.294 48 G C -0.379 174.400 174.900 -0.203 0.000 1.342 48 G CA 0.032 44.981 45.100 -0.252 0.000 0.866 48 G HN 1.627 nan 8.290 nan 0.000 0.534 49 N N 1.379 119.943 118.700 -0.227 0.000 2.819 49 N HA 0.559 5.288 4.740 -0.019 0.000 0.284 49 N C 0.166 175.602 175.510 -0.123 0.000 1.196 49 N CA 1.104 54.074 53.050 -0.134 0.000 1.114 49 N CB -0.535 37.890 38.487 -0.103 0.000 1.437 49 N HN 1.557 nan 8.380 nan 0.000 0.518 50 A N 2.256 125.048 122.820 -0.047 0.000 2.604 50 A HA 0.665 4.973 4.320 -0.019 0.000 0.295 50 A C -1.357 176.327 177.584 0.165 0.000 1.067 50 A CA -0.837 51.263 52.037 0.105 0.000 0.683 50 A CB 1.230 20.190 19.000 -0.066 0.000 1.281 50 A HN 0.546 nan 8.150 nan 0.000 0.407 51 E N 0.818 121.193 120.200 0.291 0.000 2.381 51 E HA 0.633 4.971 4.350 -0.019 0.000 0.286 51 E C -0.280 176.391 176.600 0.118 0.000 0.960 51 E CA -0.066 56.415 56.400 0.136 0.000 0.793 51 E CB 1.325 31.032 29.700 0.012 0.000 1.225 51 E HN 1.783 nan 8.360 nan 0.000 0.420 52 S N 0.560 116.287 115.700 0.045 0.000 3.795 52 S HA -0.176 4.283 4.470 -0.019 0.000 0.639 52 S C -0.409 174.264 174.600 0.123 0.000 2.014 52 S CA 0.458 58.670 58.200 0.021 0.000 2.183 52 S CB -0.185 62.988 63.200 -0.046 0.000 0.328 52 S HN 0.716 nan 8.310 nan 0.000 1.794 53 R N -0.221 120.313 120.500 0.057 0.000 2.528 53 R HA 0.628 4.956 4.340 -0.019 0.000 0.271 53 R C -1.099 175.146 176.300 -0.092 0.000 1.056 53 R CA -0.205 55.965 56.100 0.116 0.000 1.117 53 R CB 0.511 30.861 30.300 0.084 0.000 1.085 53 R HN 0.484 nan 8.270 nan 0.000 0.530 54 Y N -0.608 119.809 120.300 0.195 0.000 2.512 54 Y HA 0.272 4.781 4.550 -0.069 0.000 0.348 54 Y C -0.144 175.798 175.900 0.070 0.000 0.990 54 Y CA -1.017 57.156 58.100 0.122 0.000 1.033 54 Y CB 1.594 40.109 38.460 0.091 0.000 1.259 54 Y HN 0.178 nan 8.280 nan 0.000 0.461 55 V N 4.517 124.525 119.914 0.156 0.000 2.715 55 V HA 0.257 4.366 4.120 -0.019 0.000 0.299 55 V C -0.105 176.037 176.094 0.081 0.000 1.054 55 V CA -0.184 62.171 62.300 0.092 0.000 1.077 55 V CB 0.552 32.405 31.823 0.050 0.000 0.972 55 V HN 0.597 nan 8.190 nan 0.000 0.484 56 L N 2.781 124.055 121.223 0.086 0.000 2.309 56 L HA 1.063 5.392 4.340 -0.019 0.000 0.261 56 L C -0.424 176.498 176.870 0.086 0.000 1.021 56 L CA -0.258 54.645 54.840 0.105 0.000 0.823 56 L CB 2.426 44.572 42.059 0.145 0.000 1.366 56 L HN 0.573 nan 8.230 nan 0.000 0.423 57 T N -0.531 114.102 114.554 0.130 0.000 3.047 57 T HA 0.777 5.116 4.350 -0.019 0.000 0.340 57 T C -0.708 174.100 174.700 0.180 0.000 1.421 57 T CA 0.152 62.319 62.100 0.113 0.000 1.090 57 T CB 1.271 70.183 68.868 0.074 0.000 1.292 57 T HN 1.399 nan 8.240 nan 0.000 0.480 58 G N 2.625 111.529 108.800 0.173 0.000 2.634 58 G HA2 0.758 4.707 3.960 -0.019 0.000 0.309 58 G HA3 0.758 4.707 3.960 -0.019 0.000 0.309 58 G C -1.964 173.050 174.900 0.191 0.000 1.299 58 G CA -0.772 44.464 45.100 0.227 0.000 0.798 58 G HN 0.722 nan 8.290 nan 0.000 0.490 59 R N -1.151 119.481 120.500 0.219 0.000 2.774 59 R HA 0.608 4.936 4.340 -0.019 0.000 0.272 59 R C -1.668 174.802 176.300 0.284 0.000 1.000 59 R CA -0.660 55.557 56.100 0.195 0.000 0.906 59 R CB 1.782 32.141 30.300 0.098 0.000 1.227 59 R HN 0.897 nan 8.270 nan 0.000 0.468 60 Y N -2.377 117.955 120.300 0.054 0.000 2.597 60 Y HA 0.407 4.942 4.550 -0.025 0.000 0.340 60 Y C -0.861 175.064 175.900 0.042 0.000 1.097 60 Y CA -1.584 56.548 58.100 0.055 0.000 1.037 60 Y CB 0.955 39.434 38.460 0.031 0.000 1.305 60 Y HN 0.419 nan 8.280 nan 0.000 0.463 61 D N 1.549 121.978 120.400 0.047 0.000 2.342 61 D HA 0.120 4.748 4.640 -0.019 0.000 0.260 61 D C 0.556 176.786 176.300 -0.118 0.000 1.278 61 D CA 0.551 54.523 54.000 -0.047 0.000 0.910 61 D CB 0.738 41.576 40.800 0.062 0.000 1.079 61 D HN 0.677 nan 8.370 nan 0.000 0.496 62 S N 2.254 117.754 115.700 -0.333 0.000 2.660 62 S HA 0.365 4.824 4.470 -0.019 0.000 0.227 62 S C 0.633 175.205 174.600 -0.046 0.000 0.948 62 S CA -0.249 57.806 58.200 -0.241 0.000 0.948 62 S CB 0.289 63.255 63.200 -0.390 0.000 0.779 62 S HN 0.447 nan 8.310 nan 0.000 0.487 63 A N 2.057 124.869 122.820 -0.014 0.000 3.448 63 A HA 0.510 4.818 4.320 -0.019 0.000 0.232 63 A C -2.628 174.979 177.584 0.038 0.000 1.018 63 A CA -0.964 51.083 52.037 0.016 0.000 0.996 63 A CB 0.233 19.230 19.000 -0.004 0.000 1.283 63 A HN 0.436 nan 8.150 nan 0.000 0.586 64 P HA 0.461 nan 4.420 nan 0.000 0.274 64 P C 0.416 177.755 177.300 0.065 0.000 1.256 64 P CA 0.037 63.185 63.100 0.080 0.000 0.795 64 P CB 0.789 32.562 31.700 0.123 0.000 1.038 65 A N 0.799 123.656 122.820 0.060 0.000 2.466 65 A HA 0.294 4.602 4.320 -0.019 0.000 0.238 65 A C 1.197 178.812 177.584 0.052 0.000 1.074 65 A CA 0.449 52.516 52.037 0.049 0.000 0.774 65 A CB -0.649 18.377 19.000 0.043 0.000 1.015 65 A HN 0.645 nan 8.150 nan 0.000 0.498 66 T N -1.990 112.590 114.554 0.042 0.000 3.134 66 T HA 0.148 4.486 4.350 -0.019 0.000 0.260 66 T C 0.346 175.067 174.700 0.035 0.000 1.027 66 T CA 0.553 62.678 62.100 0.041 0.000 0.913 66 T CB -0.234 68.655 68.868 0.036 0.000 1.046 66 T HN 0.724 nan 8.240 nan 0.000 0.553 67 D N 0.978 121.398 120.400 0.033 0.000 2.355 67 D HA 0.275 4.904 4.640 -0.019 0.000 0.218 67 D C 1.730 178.047 176.300 0.028 0.000 1.004 67 D CA 0.711 54.727 54.000 0.028 0.000 0.880 67 D CB -0.483 40.332 40.800 0.025 0.000 0.911 67 D HN 0.507 nan 8.370 nan 0.000 0.528 68 G N -0.889 107.931 108.800 0.033 0.000 2.255 68 G HA2 -0.232 3.716 3.960 -0.019 0.000 0.196 68 G HA3 -0.232 3.716 3.960 -0.019 0.000 0.196 68 G C 0.527 175.446 174.900 0.032 0.000 0.998 68 G CA 0.028 45.146 45.100 0.030 0.000 0.656 68 G HN 0.371 nan 8.290 nan 0.000 0.490 69 S N 0.538 116.261 115.700 0.037 0.000 2.580 69 S HA 0.478 4.936 4.470 -0.019 0.000 0.261 69 S C 1.270 175.902 174.600 0.052 0.000 1.366 69 S CA 0.406 58.631 58.200 0.041 0.000 0.996 69 S CB 0.642 63.868 63.200 0.045 0.000 0.902 69 S HN 1.299 nan 8.310 nan 0.000 0.566 70 G N 0.087 108.921 108.800 0.057 0.000 2.588 70 G HA2 0.438 4.387 3.960 -0.019 0.000 0.281 70 G HA3 0.438 4.387 3.960 -0.019 0.000 0.281 70 G C -0.752 174.222 174.900 0.125 0.000 1.236 70 G CA -0.491 44.652 45.100 0.072 0.000 0.969 70 G HN 0.568 nan 8.290 nan 0.000 0.504 71 T N 0.860 115.530 114.554 0.192 0.000 2.753 71 T HA 0.542 4.880 4.350 -0.019 0.000 0.297 71 T C 0.581 175.419 174.700 0.229 0.000 0.981 71 T CA -0.011 62.236 62.100 0.246 0.000 0.956 71 T CB 0.927 70.021 68.868 0.378 0.000 0.936 71 T HN 0.799 nan 8.240 nan 0.000 0.463 72 A N 4.229 127.158 122.820 0.183 0.000 2.462 72 A HA 0.716 5.024 4.320 -0.019 0.000 0.243 72 A C -0.007 177.703 177.584 0.210 0.000 1.076 72 A CA -0.298 51.840 52.037 0.168 0.000 0.773 72 A CB -0.238 18.834 19.000 0.120 0.000 1.010 72 A HN 0.954 nan 8.150 nan 0.000 0.493 73 L N -0.682 120.671 121.223 0.217 0.000 2.892 73 L HA 1.004 5.332 4.340 -0.019 0.000 0.269 73 L C -0.302 176.727 176.870 0.264 0.000 1.058 73 L CA -0.199 54.799 54.840 0.264 0.000 0.923 73 L CB 1.514 43.752 42.059 0.299 0.000 1.518 73 L HN 1.287 nan 8.230 nan 0.000 0.402 74 G N -0.927 108.063 108.800 0.318 0.000 2.632 74 G HA2 0.619 4.568 3.960 -0.019 0.000 0.292 74 G HA3 0.619 4.568 3.960 -0.019 0.000 0.292 74 G C -2.518 172.635 174.900 0.423 0.000 1.465 74 G CA -0.095 45.178 45.100 0.289 0.000 0.824 74 G HN 1.544 nan 8.290 nan 0.000 0.509 75 W N -0.315 121.052 121.300 0.111 0.000 3.074 75 W HA 0.799 5.391 4.660 -0.113 0.000 0.332 75 W C -1.127 175.483 176.519 0.151 0.000 1.253 75 W CA -1.206 56.187 57.345 0.080 0.000 1.180 75 W CB 1.108 30.562 29.460 -0.010 0.000 1.445 75 W HN 0.617 nan 8.180 nan 0.000 0.573 76 T N 1.853 116.560 114.554 0.255 0.000 2.893 76 T HA 0.673 5.012 4.350 -0.019 0.000 0.291 76 T C -1.493 173.254 174.700 0.078 0.000 1.028 76 T CA -0.702 61.452 62.100 0.090 0.000 0.995 76 T CB 1.892 70.777 68.868 0.028 0.000 1.051 76 T HN 0.479 nan 8.240 nan 0.000 0.470 77 V N 1.749 121.600 119.914 -0.104 0.000 2.569 77 V HA 0.722 4.830 4.120 -0.019 0.000 0.301 77 V C -0.301 175.402 176.094 -0.652 0.000 1.044 77 V CA -1.037 61.033 62.300 -0.383 0.000 0.874 77 V CB 1.679 33.115 31.823 -0.644 0.000 1.002 77 V HN 1.128 nan 8.190 nan 0.000 0.424 78 A N 3.818 126.354 122.820 -0.474 0.000 2.274 78 A HA 0.611 4.920 4.320 -0.019 0.000 0.309 78 A C -0.558 176.755 177.584 -0.451 0.000 1.226 78 A CA -0.422 51.377 52.037 -0.396 0.000 0.853 78 A CB 0.242 19.163 19.000 -0.132 0.000 1.146 78 A HN 0.928 nan 8.150 nan 0.000 0.518 79 W N 2.882 124.116 121.300 -0.111 0.000 1.435 79 W HA 0.307 5.086 4.660 0.198 0.000 0.471 79 W C 0.790 177.360 176.519 0.085 0.000 0.590 79 W CA 0.026 57.228 57.345 -0.238 0.000 2.419 79 W CB 0.104 29.364 29.460 -0.333 0.000 1.251 79 W HN 0.581 nan 8.180 nan 0.000 0.338 80 K N 2.941 123.569 120.400 0.381 0.000 2.443 80 K HA 0.280 4.589 4.320 -0.019 0.000 0.252 80 K C -0.597 176.178 176.600 0.292 0.000 0.933 80 K CA -0.512 55.966 56.287 0.319 0.000 0.792 80 K CB 1.100 33.670 32.500 0.116 0.000 1.185 80 K HN 0.241 nan 8.250 nan 0.000 0.425 81 N N 1.358 120.140 118.700 0.137 0.000 3.316 81 N HA 0.130 4.859 4.740 -0.019 0.000 0.300 81 N C 0.032 175.481 175.510 -0.102 0.000 1.567 81 N CA -0.722 52.279 53.050 -0.081 0.000 0.821 81 N CB 0.079 38.337 38.487 -0.381 0.000 1.748 81 N HN 0.481 nan 8.380 nan 0.000 0.603 82 N N -1.313 117.245 118.700 -0.237 0.000 2.364 82 N HA -0.093 4.635 4.740 -0.019 0.000 0.183 82 N C 0.176 175.473 175.510 -0.355 0.000 1.022 82 N CA 1.244 54.084 53.050 -0.351 0.000 0.883 82 N CB -0.067 38.095 38.487 -0.542 0.000 0.965 82 N HN 0.464 nan 8.380 nan 0.000 0.438 83 Y N -0.472 119.803 120.300 -0.042 0.000 2.509 83 Y HA 0.293 4.827 4.550 -0.026 0.000 0.270 83 Y C 1.122 177.037 175.900 0.025 0.000 1.103 83 Y CA 0.075 58.169 58.100 -0.010 0.000 1.278 83 Y CB 0.554 39.004 38.460 -0.017 0.000 1.087 83 Y HN -0.147 nan 8.280 nan 0.000 0.542 84 R N -0.144 120.465 120.500 0.180 0.000 2.716 84 R HA 0.338 4.667 4.340 -0.019 0.000 0.271 84 R C -2.099 174.294 176.300 0.155 0.000 1.028 84 R CA -0.739 55.465 56.100 0.175 0.000 0.883 84 R CB 1.270 31.722 30.300 0.253 0.000 1.250 84 R HN -0.089 nan 8.270 nan 0.000 0.465 85 N N 0.838 119.570 118.700 0.054 0.000 2.533 85 N HA 0.365 5.093 4.740 -0.019 0.000 0.289 85 N C -0.831 174.562 175.510 -0.196 0.000 1.103 85 N CA -0.095 52.900 53.050 -0.091 0.000 0.877 85 N CB 2.105 40.426 38.487 -0.276 0.000 1.419 85 N HN 0.657 nan 8.380 nan 0.000 0.517 86 A N 2.050 124.838 122.820 -0.055 0.000 2.238 86 A HA 0.142 4.451 4.320 -0.019 0.000 0.210 86 A C 0.038 177.647 177.584 0.042 0.000 1.179 86 A CA 0.200 52.226 52.037 -0.017 0.000 0.827 86 A CB -0.461 18.537 19.000 -0.003 0.000 0.856 86 A HN 0.803 nan 8.150 nan 0.000 0.488 87 H N 0.386 119.520 119.070 0.106 0.000 2.748 87 H HA -0.144 4.402 4.556 -0.016 0.000 0.322 87 H C 0.062 175.435 175.328 0.075 0.000 1.208 87 H CA 0.899 56.992 56.048 0.075 0.000 1.151 87 H CB -2.069 27.720 29.762 0.046 0.000 1.505 87 H HN 0.822 nan 8.280 nan 0.000 0.429 88 S N -1.611 114.207 115.700 0.197 0.000 2.615 88 S HA 0.921 5.380 4.470 -0.019 0.000 0.269 88 S C -0.774 173.960 174.600 0.224 0.000 1.161 88 S CA -0.438 57.879 58.200 0.194 0.000 0.817 88 S CB 3.173 66.476 63.200 0.173 0.000 1.131 88 S HN 0.976 nan 8.310 nan 0.000 0.467 89 A N 0.607 123.508 122.820 0.136 0.000 2.520 89 A HA 0.836 5.145 4.320 -0.019 0.000 0.298 89 A C -0.673 176.881 177.584 -0.050 0.000 1.051 89 A CA -0.680 51.336 52.037 -0.034 0.000 0.690 89 A CB 1.721 20.674 19.000 -0.077 0.000 1.281 89 A HN 0.849 nan 8.150 nan 0.000 0.402 90 T N 1.828 116.263 114.554 -0.199 0.000 2.863 90 T HA 0.744 5.083 4.350 -0.019 0.000 0.285 90 T C -0.159 174.248 174.700 -0.489 0.000 1.009 90 T CA -0.003 61.853 62.100 -0.407 0.000 0.989 90 T CB 1.472 69.886 68.868 -0.755 0.000 1.004 90 T HN 1.109 nan 8.240 nan 0.000 0.455 91 T N 0.173 114.447 114.554 -0.466 0.000 2.841 91 T HA 0.633 4.972 4.350 -0.019 0.000 0.283 91 T C -1.145 173.280 174.700 -0.458 0.000 1.000 91 T CA -0.848 61.047 62.100 -0.342 0.000 0.977 91 T CB 1.173 69.942 68.868 -0.164 0.000 0.979 91 T HN 0.529 nan 8.240 nan 0.000 0.446 92 W N 2.096 123.056 121.300 -0.567 0.000 2.417 92 W HA 0.567 5.172 4.660 -0.092 0.000 0.315 92 W C -0.016 176.238 176.519 -0.443 0.000 1.045 92 W CA -0.799 56.167 57.345 -0.633 0.000 1.221 92 W CB 2.136 30.704 29.460 -1.486 0.000 1.309 92 W HN 0.749 nan 8.180 nan 0.000 0.453 93 S N 2.388 118.084 115.700 -0.007 0.000 2.519 93 S HA 0.881 5.339 4.470 -0.019 0.000 0.309 93 S C -0.079 174.580 174.600 0.098 0.000 1.100 93 S CA 0.017 58.241 58.200 0.040 0.000 1.059 93 S CB 1.336 64.549 63.200 0.022 0.000 1.008 93 S HN 0.725 nan 8.310 nan 0.000 0.478 94 G N 2.781 111.667 108.800 0.144 0.000 2.604 94 G HA2 0.553 4.501 3.960 -0.019 0.000 0.242 94 G HA3 0.553 4.501 3.960 -0.019 0.000 0.242 94 G C -1.907 173.100 174.900 0.177 0.000 1.208 94 G CA -0.547 44.651 45.100 0.164 0.000 0.912 94 G HN 0.909 nan 8.290 nan 0.000 0.502 95 Q N -1.238 118.674 119.800 0.186 0.000 2.377 95 Q HA 0.601 4.930 4.340 -0.019 0.000 0.279 95 Q C -2.011 174.117 176.000 0.213 0.000 1.049 95 Q CA -1.026 54.891 55.803 0.189 0.000 0.825 95 Q CB 2.536 31.358 28.738 0.139 0.000 1.401 95 Q HN 0.758 nan 8.270 nan 0.000 0.404 96 Y N 1.663 122.016 120.300 0.088 0.000 2.308 96 Y HA 0.590 5.129 4.550 -0.018 0.000 0.329 96 Y C -1.513 174.440 175.900 0.088 0.000 1.111 96 Y CA -0.460 57.675 58.100 0.057 0.000 1.179 96 Y CB 1.456 39.923 38.460 0.011 0.000 1.201 96 Y HN 0.489 nan 8.280 nan 0.000 0.483 97 V N 6.912 126.501 119.914 -0.542 0.000 2.531 97 V HA 0.612 4.720 4.120 -0.019 0.000 0.301 97 V C 0.400 176.138 176.094 -0.594 0.000 1.034 97 V CA -0.280 61.751 62.300 -0.448 0.000 0.865 97 V CB 1.107 32.847 31.823 -0.137 0.000 0.995 97 V HN 1.085 nan 8.190 nan 0.000 0.424 98 G N 2.145 110.657 108.800 -0.481 0.000 2.606 98 G HA2 0.846 4.794 3.960 -0.019 0.000 0.262 98 G HA3 0.846 4.794 3.960 -0.019 0.000 0.262 98 G C 0.243 175.100 174.900 -0.071 0.000 1.394 98 G CA -0.017 44.931 45.100 -0.254 0.000 1.044 98 G HN 1.628 nan 8.290 nan 0.000 0.553 99 G N -2.258 106.542 108.800 -0.001 0.000 2.466 99 G HA2 0.357 4.305 3.960 -0.019 0.000 0.316 99 G HA3 0.357 4.305 3.960 -0.019 0.000 0.316 99 G C 1.128 176.042 174.900 0.023 0.000 1.270 99 G CA 0.713 45.821 45.100 0.013 0.000 0.982 99 G HN 1.727 nan 8.290 nan 0.000 0.506 100 A N -0.799 122.033 122.820 0.020 0.000 1.892 100 A HA 0.117 4.426 4.320 -0.019 0.000 0.218 100 A C 1.226 178.826 177.584 0.026 0.000 1.188 100 A CA 2.558 54.607 52.037 0.020 0.000 0.631 100 A CB -0.222 18.788 19.000 0.017 0.000 0.822 100 A HN 0.693 nan 8.150 nan 0.000 0.447 101 E N -0.063 120.156 120.200 0.033 0.000 2.255 101 E HA 0.515 4.854 4.350 -0.019 0.000 0.245 101 E C -0.917 175.726 176.600 0.071 0.000 0.909 101 E CA -0.256 56.174 56.400 0.051 0.000 0.747 101 E CB 1.188 30.920 29.700 0.053 0.000 1.215 101 E HN 0.435 nan 8.360 nan 0.000 0.424 102 A N 3.993 126.872 122.820 0.099 0.000 2.440 102 A HA 0.502 4.811 4.320 -0.019 0.000 0.251 102 A C -0.075 177.703 177.584 0.322 0.000 1.089 102 A CA -0.227 51.906 52.037 0.161 0.000 0.779 102 A CB 0.300 19.455 19.000 0.258 0.000 1.022 102 A HN 0.572 nan 8.150 nan 0.000 0.492 103 R N 0.918 121.580 120.500 0.270 0.000 2.740 103 R HA 0.727 5.056 4.340 -0.019 0.000 0.273 103 R C -1.478 174.954 176.300 0.220 0.000 0.998 103 R CA -0.585 55.721 56.100 0.344 0.000 0.900 103 R CB 1.261 31.690 30.300 0.214 0.000 1.223 103 R HN 0.468 nan 8.270 nan 0.000 0.466 104 I N 1.864 122.574 120.570 0.234 0.000 2.382 104 I HA 0.340 4.498 4.170 -0.019 0.000 0.285 104 I C -0.722 175.596 176.117 0.335 0.000 1.007 104 I CA -0.900 60.523 61.300 0.205 0.000 1.142 104 I CB 1.569 39.585 38.000 0.027 0.000 1.289 104 I HN 0.449 nan 8.210 nan 0.000 0.453 105 N N 5.152 124.004 118.700 0.254 0.000 2.422 105 N HA 0.417 5.146 4.740 -0.019 0.000 0.266 105 N C -0.272 175.392 175.510 0.256 0.000 1.007 105 N CA -0.123 53.064 53.050 0.229 0.000 0.941 105 N CB 1.982 40.556 38.487 0.145 0.000 1.115 105 N HN 0.655 nan 8.380 nan 0.000 0.492 106 T N -0.959 113.775 114.554 0.299 0.000 2.901 106 T HA 0.508 4.847 4.350 -0.019 0.000 0.293 106 T C -0.616 174.231 174.700 0.245 0.000 1.084 106 T CA -0.911 61.370 62.100 0.303 0.000 1.008 106 T CB 2.075 71.222 68.868 0.465 0.000 1.170 106 T HN 0.277 nan 8.240 nan 0.000 0.509 107 Q N 0.914 120.805 119.800 0.151 0.000 2.345 107 Q HA 0.546 4.874 4.340 -0.019 0.000 0.268 107 Q C -1.052 174.939 176.000 -0.015 0.000 1.054 107 Q CA -0.983 54.829 55.803 0.014 0.000 0.835 107 Q CB 2.536 31.239 28.738 -0.058 0.000 1.339 107 Q HN 0.860 nan 8.270 nan 0.000 0.447 108 W N 1.541 122.731 121.300 -0.183 0.000 2.962 108 W HA 0.715 5.373 4.660 -0.004 0.000 0.341 108 W C -1.999 174.325 176.519 -0.325 0.000 1.155 108 W CA -1.081 56.012 57.345 -0.420 0.000 1.165 108 W CB 0.770 29.719 29.460 -0.853 0.000 1.435 108 W HN 0.421 nan 8.180 nan 0.000 0.546 109 L N 3.683 124.920 121.223 0.023 0.000 2.349 109 L HA 0.371 4.700 4.340 -0.019 0.000 0.278 109 L C -0.854 176.053 176.870 0.062 0.000 0.996 109 L CA -0.984 53.871 54.840 0.025 0.000 0.825 109 L CB 1.741 43.763 42.059 -0.062 0.000 1.243 109 L HN 0.272 nan 8.230 nan 0.000 0.412 110 L N 3.568 124.898 121.223 0.179 0.000 2.295 110 L HA 0.544 4.873 4.340 -0.019 0.000 0.281 110 L C -0.346 176.546 176.870 0.037 0.000 1.018 110 L CA 0.308 55.185 54.840 0.062 0.000 0.841 110 L CB 1.474 43.564 42.059 0.051 0.000 1.218 110 L HN 0.430 nan 8.230 nan 0.000 0.424 111 T N 3.219 117.780 114.554 0.011 0.000 2.794 111 T HA 0.589 4.927 4.350 -0.019 0.000 0.280 111 T C -0.151 174.562 174.700 0.022 0.000 0.987 111 T CA -0.373 61.731 62.100 0.006 0.000 0.993 111 T CB 1.207 70.071 68.868 -0.006 0.000 0.939 111 T HN 0.643 nan 8.240 nan 0.000 0.449 112 S N 1.237 116.943 115.700 0.009 0.000 2.537 112 S HA 0.663 5.121 4.470 -0.019 0.000 0.301 112 S C 0.616 175.225 174.600 0.014 0.000 1.092 112 S CA -0.874 57.340 58.200 0.023 0.000 1.048 112 S CB 1.482 64.684 63.200 0.003 0.000 1.053 112 S HN 0.909 nan 8.310 nan 0.000 0.501 113 G N 1.957 110.778 108.800 0.035 0.000 2.361 113 G HA2 0.465 4.413 3.960 -0.019 0.000 0.260 113 G HA3 0.465 4.413 3.960 -0.019 0.000 0.260 113 G C -0.001 174.887 174.900 -0.020 0.000 1.261 113 G CA -0.147 44.957 45.100 0.007 0.000 0.897 113 G HN 0.716 nan 8.290 nan 0.000 0.499 114 T N -1.145 113.392 114.554 -0.028 0.000 2.864 114 T HA 0.695 5.034 4.350 -0.019 0.000 0.299 114 T C 0.297 174.980 174.700 -0.028 0.000 1.166 114 T CA -0.279 61.799 62.100 -0.036 0.000 1.007 114 T CB 1.445 70.283 68.868 -0.050 0.000 1.219 114 T HN 0.831 nan 8.240 nan 0.000 0.506 115 T N -0.115 114.424 114.554 -0.024 0.000 2.860 115 T HA 0.337 4.676 4.350 -0.019 0.000 0.299 115 T C 0.756 175.458 174.700 0.003 0.000 1.045 115 T CA -0.464 61.630 62.100 -0.010 0.000 1.071 115 T CB 0.573 69.438 68.868 -0.005 0.000 0.985 115 T HN 0.597 nan 8.240 nan 0.000 0.537 116 E N 0.730 120.938 120.200 0.013 0.000 2.358 116 E HA 0.106 4.444 4.350 -0.019 0.000 0.195 116 E C 2.269 178.903 176.600 0.056 0.000 1.010 116 E CA 0.877 57.294 56.400 0.028 0.000 0.856 116 E CB -0.802 28.912 29.700 0.023 0.000 0.795 116 E HN 0.826 nan 8.360 nan 0.000 0.504 117 A N 1.493 124.346 122.820 0.055 0.000 1.972 117 A HA -0.156 4.153 4.320 -0.019 0.000 0.219 117 A C 1.612 179.290 177.584 0.156 0.000 1.169 117 A CA 1.300 53.391 52.037 0.090 0.000 0.635 117 A CB -0.173 18.866 19.000 0.065 0.000 0.810 117 A HN 0.097 nan 8.150 nan 0.000 0.446 118 N N -0.491 118.254 118.700 0.074 0.000 2.230 118 N HA 0.263 4.992 4.740 -0.019 0.000 0.202 118 N C 1.317 176.758 175.510 -0.115 0.000 1.119 118 N CA 0.718 53.753 53.050 -0.025 0.000 0.851 118 N CB 0.061 38.497 38.487 -0.084 0.000 0.990 118 N HN 0.413 nan 8.380 nan 0.000 0.497 119 A N 0.858 123.688 122.820 0.016 0.000 2.032 119 A HA -0.190 4.119 4.320 -0.019 0.000 0.221 119 A C 1.750 179.342 177.584 0.013 0.000 1.165 119 A CA 1.103 53.145 52.037 0.010 0.000 0.645 119 A CB -0.981 18.050 19.000 0.052 0.000 0.807 119 A HN 0.440 nan 8.150 nan 0.000 0.453 120 F N 0.761 120.706 119.950 -0.008 0.000 2.407 120 F HA 0.062 4.579 4.527 -0.016 0.000 0.299 120 F C 1.404 177.198 175.800 -0.010 0.000 1.097 120 F CA 1.100 59.094 58.000 -0.010 0.000 1.422 120 F CB -0.142 38.852 39.000 -0.010 0.000 1.067 120 F HN 0.256 nan 8.300 nan 0.000 0.539 121 K N 1.009 120.905 120.400 -0.840 0.000 2.814 121 K HA 0.286 4.595 4.320 -0.019 0.000 0.213 121 K C 0.805 177.231 176.600 -0.289 0.000 1.113 121 K CA 0.527 56.454 56.287 -0.600 0.000 1.145 121 K CB -0.104 31.903 32.500 -0.822 0.000 0.948 121 K HN 0.307 nan 8.250 nan 0.000 0.464 122 S N -0.500 115.092 115.700 -0.181 0.000 2.503 122 S HA 0.036 4.494 4.470 -0.019 0.000 0.217 122 S C 0.361 174.924 174.600 -0.062 0.000 0.999 122 S CA -0.061 58.076 58.200 -0.104 0.000 0.914 122 S CB 0.086 63.245 63.200 -0.067 0.000 0.782 122 S HN 0.209 nan 8.310 nan 0.000 0.520 123 T N 2.484 117.004 114.554 -0.056 0.000 2.890 123 T HA 0.551 4.889 4.350 -0.019 0.000 0.295 123 T C -0.795 173.888 174.700 -0.029 0.000 0.993 123 T CA -0.528 61.554 62.100 -0.030 0.000 0.979 123 T CB 1.412 70.263 68.868 -0.028 0.000 0.967 123 T HN 0.191 nan 8.240 nan 0.000 0.441 124 L N 3.030 124.258 121.223 0.008 0.000 2.334 124 L HA 0.734 5.063 4.340 -0.019 0.000 0.277 124 L C 0.049 176.873 176.870 -0.076 0.000 1.075 124 L CA -0.781 54.067 54.840 0.013 0.000 0.804 124 L CB 1.380 43.521 42.059 0.137 0.000 1.174 124 L HN 0.335 nan 8.230 nan 0.000 0.438 125 V N 2.176 121.923 119.914 -0.277 0.000 2.769 125 V HA 0.992 5.101 4.120 -0.019 0.000 0.312 125 V C -0.059 175.403 176.094 -1.053 0.000 1.061 125 V CA 0.131 62.100 62.300 -0.552 0.000 0.931 125 V CB 1.791 33.418 31.823 -0.327 0.000 1.010 125 V HN 0.848 nan 8.190 nan 0.000 0.433 126 G N 3.579 111.359 108.800 -1.700 0.000 2.619 126 G HA2 0.656 4.605 3.960 -0.019 0.000 0.305 126 G HA3 0.656 4.605 3.960 -0.019 0.000 0.305 126 G C -1.704 172.441 174.900 -1.258 0.000 1.330 126 G CA -0.269 43.786 45.100 -1.743 0.000 0.789 126 G HN 1.496 nan 8.290 nan 0.000 0.487 127 H N -1.357 117.364 119.070 -0.580 0.000 2.865 127 H HA 0.775 5.320 4.556 -0.019 0.000 0.362 127 H C -1.904 173.567 175.328 0.238 0.000 1.114 127 H CA -0.954 55.027 56.048 -0.112 0.000 1.208 127 H CB 2.471 32.181 29.762 -0.086 0.000 1.727 127 H HN 0.274 nan 8.280 nan 0.000 0.534 128 D N 1.994 122.639 120.400 0.408 0.000 2.481 128 D HA 0.377 5.006 4.640 -0.019 0.000 0.244 128 D C -0.555 175.745 176.300 0.000 0.000 1.057 128 D CA -0.505 53.596 54.000 0.168 0.000 0.848 128 D CB 2.336 43.205 40.800 0.114 0.000 1.388 128 D HN 0.643 nan 8.370 nan 0.000 0.475 129 T N 1.801 116.274 114.554 -0.134 0.000 2.779 129 T HA 0.499 4.838 4.350 -0.019 0.000 0.280 129 T C -0.544 174.071 174.700 -0.141 0.000 0.987 129 T CA -0.451 61.631 62.100 -0.029 0.000 0.966 129 T CB 0.276 69.198 68.868 0.090 0.000 0.933 129 T HN 0.062 nan 8.240 nan 0.000 0.442 130 F N 2.437 122.564 119.950 0.295 0.000 2.458 130 F HA 0.616 5.135 4.527 -0.013 0.000 0.336 130 F C 1.035 177.148 175.800 0.521 0.000 1.114 130 F CA -0.751 57.477 58.000 0.381 0.000 0.987 130 F CB 1.917 41.114 39.000 0.328 0.000 1.130 130 F HN 0.551 nan 8.300 nan 0.000 0.458 131 T N -0.577 114.422 114.554 0.742 0.000 2.887 131 T HA 0.558 4.896 4.350 -0.019 0.000 0.292 131 T C -0.383 174.570 174.700 0.420 0.000 1.087 131 T CA -1.278 61.184 62.100 0.603 0.000 1.009 131 T CB 1.908 70.978 68.868 0.336 0.000 1.203 131 T HN 0.336 nan 8.240 nan 0.000 0.518 132 K N 0.000 120.436 120.400 0.060 0.000 2.780 132 K HA 0.000 4.309 4.320 -0.019 0.000 0.191 132 K CA 0.000 56.169 56.287 -0.197 0.000 0.838 132 K CB 0.000 32.323 32.500 -0.295 0.000 1.064 132 K HN 0.000 nan 8.250 nan 0.000 0.543