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 1swn_1_A DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQFLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKVKP 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 0.000 174.829 174.900 -0.119 0.000 0.946 16 G CA 0.000 45.060 45.100 -0.066 0.000 0.502 17 I N 2.183 122.526 120.570 -0.379 0.000 2.333 17 I HA 0.076 4.241 4.170 -0.007 0.000 0.246 17 I C 1.206 177.276 176.117 -0.079 0.000 1.106 17 I CA 0.945 62.076 61.300 -0.283 0.000 1.411 17 I CB -0.432 37.209 38.000 -0.599 0.000 1.082 17 I HN 0.090 nan 8.210 nan 0.000 0.420 18 T N 1.767 116.216 114.554 -0.174 0.000 2.933 18 T HA 0.375 4.721 4.350 -0.007 0.000 0.306 18 T C 0.343 174.959 174.700 -0.140 0.000 1.045 18 T CA 0.912 62.913 62.100 -0.165 0.000 1.143 18 T CB 0.523 69.301 68.868 -0.151 0.000 1.003 18 T HN 0.702 nan 8.240 nan 0.000 0.540 19 G N 2.340 111.022 108.800 -0.196 0.000 2.302 19 G HA2 0.216 4.171 3.960 -0.007 0.000 0.276 19 G HA3 0.216 4.171 3.960 -0.007 0.000 0.276 19 G C -0.903 173.787 174.900 -0.351 0.000 1.316 19 G CA -0.861 44.076 45.100 -0.273 0.000 0.988 19 G HN 0.729 nan 8.290 nan 0.000 0.479 20 T N 0.667 114.945 114.554 -0.460 0.000 2.797 20 T HA 0.639 4.985 4.350 -0.007 0.000 0.279 20 T C -1.175 173.140 174.700 -0.640 0.000 0.991 20 T CA 0.143 61.963 62.100 -0.467 0.000 0.979 20 T CB 0.964 69.621 68.868 -0.352 0.000 0.943 20 T HN 0.488 nan 8.240 nan 0.000 0.444 21 W N 1.841 122.850 121.300 -0.485 0.000 2.864 21 W HA 0.660 5.317 4.660 -0.006 0.000 0.343 21 W C -1.291 175.011 176.519 -0.362 0.000 1.109 21 W CA -0.930 56.270 57.345 -0.242 0.000 1.192 21 W CB 1.260 30.722 29.460 0.004 0.000 1.426 21 W HN 0.548 nan 8.180 nan 0.000 0.529 22 Y N 2.224 122.801 120.300 0.463 0.000 2.442 22 Y HA 0.317 4.862 4.550 -0.008 0.000 0.344 22 Y C 0.354 176.413 175.900 0.266 0.000 0.976 22 Y CA -1.281 56.999 58.100 0.300 0.000 1.040 22 Y CB 1.410 39.958 38.460 0.148 0.000 1.228 22 Y HN 0.424 nan 8.280 nan 0.000 0.451 23 N N 0.977 119.821 118.700 0.240 0.000 2.530 23 N HA 0.088 4.824 4.740 -0.007 0.000 0.283 23 N C 0.732 176.261 175.510 0.032 0.000 1.238 23 N CA -0.770 52.231 53.050 -0.081 0.000 0.971 23 N CB 0.568 38.745 38.487 -0.518 0.000 1.195 23 N HN 0.667 nan 8.380 nan 0.000 0.583 24 Q N -0.283 119.508 119.800 -0.014 0.000 2.500 24 Q HA -0.028 4.308 4.340 -0.007 0.000 0.213 24 Q C 0.618 176.641 176.000 0.038 0.000 0.974 24 Q CA 1.275 57.095 55.803 0.028 0.000 0.918 24 Q CB -0.422 28.331 28.738 0.026 0.000 0.980 24 Q HN 0.748 nan 8.270 nan 0.000 0.505 25 L N -0.621 120.630 121.223 0.047 0.000 2.616 25 L HA 0.304 4.639 4.340 -0.007 0.000 0.229 25 L C 1.056 177.972 176.870 0.076 0.000 1.110 25 L CA 0.383 55.258 54.840 0.058 0.000 0.884 25 L CB 0.237 42.337 42.059 0.069 0.000 1.115 25 L HN 0.427 nan 8.230 nan 0.000 0.481 26 G N -0.313 108.548 108.800 0.100 0.000 2.141 26 G HA2 -0.246 3.710 3.960 -0.007 0.000 0.231 26 G HA3 -0.246 3.710 3.960 -0.007 0.000 0.231 26 G C 0.264 175.267 174.900 0.172 0.000 0.984 26 G CA 0.216 45.389 45.100 0.122 0.000 0.660 26 G HN 0.269 nan 8.290 nan 0.000 0.525 27 S N 0.070 115.877 115.700 0.178 0.000 2.603 27 S HA 0.656 5.122 4.470 -0.007 0.000 0.268 27 S C 0.378 175.037 174.600 0.097 0.000 1.317 27 S CA 0.441 58.732 58.200 0.152 0.000 1.012 27 S CB 1.410 64.753 63.200 0.237 0.000 0.926 27 S HN 0.421 nan 8.310 nan 0.000 0.539 28 T N 2.734 117.233 114.554 -0.091 0.000 2.812 28 T HA 0.457 4.803 4.350 -0.007 0.000 0.282 28 T C -1.288 173.200 174.700 -0.354 0.000 0.990 28 T CA -0.315 61.676 62.100 -0.181 0.000 0.960 28 T CB 0.491 69.302 68.868 -0.094 0.000 0.948 28 T HN 0.424 nan 8.240 nan 0.000 0.438 29 F N 5.366 125.043 119.950 -0.454 0.000 2.382 29 F HA 0.619 5.142 4.527 -0.007 0.000 0.361 29 F C -1.220 174.403 175.800 -0.295 0.000 1.109 29 F CA -1.917 55.806 58.000 -0.462 0.000 1.031 29 F CB 0.233 38.944 39.000 -0.483 0.000 1.234 29 F HN 0.431 nan 8.300 nan 0.000 0.445 30 I N 7.526 127.887 120.570 -0.349 0.000 2.312 30 I HA 0.484 4.649 4.170 -0.007 0.000 0.290 30 I C -0.730 175.104 176.117 -0.472 0.000 1.008 30 I CA -0.927 60.136 61.300 -0.395 0.000 1.226 30 I CB 1.364 39.229 38.000 -0.226 0.000 1.371 30 I HN 0.402 nan 8.210 nan 0.000 0.468 31 V N 5.292 124.853 119.914 -0.587 0.000 3.078 31 V HA 0.611 4.726 4.120 -0.007 0.000 0.311 31 V C -0.576 175.310 176.094 -0.348 0.000 1.138 31 V CA -0.058 61.914 62.300 -0.547 0.000 1.007 31 V CB 2.901 34.144 31.823 -0.967 0.000 1.045 31 V HN 0.763 nan 8.190 nan 0.000 0.432 32 T N 4.333 118.730 114.554 -0.262 0.000 2.841 32 T HA 0.723 5.068 4.350 -0.007 0.000 0.285 32 T C -0.525 174.071 174.700 -0.174 0.000 0.991 32 T CA -0.019 61.967 62.100 -0.189 0.000 0.966 32 T CB 1.466 70.258 68.868 -0.125 0.000 0.962 32 T HN 1.082 nan 8.240 nan 0.000 0.438 33 A N 2.608 125.315 122.820 -0.189 0.000 2.253 33 A HA 0.753 5.069 4.320 -0.007 0.000 0.316 33 A C 0.769 178.356 177.584 0.005 0.000 1.327 33 A CA -0.621 51.311 52.037 -0.174 0.000 0.917 33 A CB 0.190 18.902 19.000 -0.479 0.000 1.162 33 A HN 0.955 nan 8.150 nan 0.000 0.535 34 G N 0.526 109.392 108.800 0.110 0.000 2.539 34 G HA2 0.463 4.419 3.960 -0.007 0.000 0.258 34 G HA3 0.463 4.419 3.960 -0.007 0.000 0.258 34 G C 1.003 175.992 174.900 0.149 0.000 1.202 34 G CA 0.119 45.280 45.100 0.102 0.000 0.851 34 G HN 1.306 nan 8.290 nan 0.000 0.556 35 A N 0.305 123.169 122.820 0.073 0.000 2.168 35 A HA 0.021 4.337 4.320 -0.007 0.000 0.215 35 A C 1.753 179.342 177.584 0.008 0.000 1.152 35 A CA 1.745 53.812 52.037 0.051 0.000 0.716 35 A CB -0.116 18.900 19.000 0.026 0.000 0.794 35 A HN 0.614 nan 8.150 nan 0.000 0.465 36 D N -2.149 118.253 120.400 0.005 0.000 2.349 36 D HA 0.245 4.880 4.640 -0.007 0.000 0.215 36 D C 1.200 177.444 176.300 -0.094 0.000 1.016 36 D CA 0.924 54.904 54.000 -0.033 0.000 0.870 36 D CB -0.399 40.395 40.800 -0.011 0.000 0.917 36 D HN 0.708 nan 8.370 nan 0.000 0.524 37 G N -0.279 108.438 108.800 -0.139 0.000 2.163 37 G HA2 -0.018 3.937 3.960 -0.007 0.000 0.213 37 G HA3 -0.018 3.937 3.960 -0.007 0.000 0.213 37 G C 0.300 175.200 174.900 0.001 0.000 0.991 37 G CA -0.034 44.842 45.100 -0.374 0.000 0.653 37 G HN 0.744 nan 8.290 nan 0.000 0.518 38 A N -0.309 122.592 122.820 0.135 0.000 2.303 38 A HA 0.868 5.184 4.320 -0.007 0.000 0.317 38 A C -0.522 177.168 177.584 0.177 0.000 1.149 38 A CA -0.402 51.721 52.037 0.143 0.000 0.822 38 A CB 1.329 20.373 19.000 0.073 0.000 1.131 38 A HN 0.952 nan 8.150 nan 0.000 0.493 39 L N 2.063 123.362 121.223 0.126 0.000 2.343 39 L HA 0.610 4.946 4.340 -0.007 0.000 0.278 39 L C 0.274 177.154 176.870 0.017 0.000 0.996 39 L CA 0.409 55.279 54.840 0.052 0.000 0.831 39 L CB 1.811 43.920 42.059 0.085 0.000 1.232 39 L HN 0.928 nan 8.230 nan 0.000 0.413 40 T N 0.376 114.909 114.554 -0.035 0.000 2.906 40 T HA 1.007 5.353 4.350 -0.007 0.000 0.295 40 T C -0.176 174.474 174.700 -0.082 0.000 1.061 40 T CA -0.162 61.919 62.100 -0.033 0.000 1.000 40 T CB 2.299 71.156 68.868 -0.017 0.000 1.103 40 T HN 0.873 nan 8.240 nan 0.000 0.486 41 G N 0.094 108.860 108.800 -0.056 0.000 2.399 41 G HA2 0.504 4.460 3.960 -0.007 0.000 0.256 41 G HA3 0.504 4.460 3.960 -0.007 0.000 0.256 41 G C -1.256 173.637 174.900 -0.012 0.000 1.236 41 G CA -0.172 44.882 45.100 -0.078 0.000 0.914 41 G HN 0.952 nan 8.290 nan 0.000 0.482 42 T N -0.594 113.961 114.554 0.003 0.000 2.933 42 T HA 0.619 4.965 4.350 -0.007 0.000 0.305 42 T C -2.184 172.612 174.700 0.160 0.000 1.092 42 T CA -0.256 61.890 62.100 0.075 0.000 1.008 42 T CB 1.534 70.417 68.868 0.025 0.000 1.102 42 T HN 0.663 nan 8.240 nan 0.000 0.469 43 Y N 1.954 122.325 120.300 0.118 0.000 2.425 43 Y HA 0.616 5.162 4.550 -0.008 0.000 0.344 43 Y C -0.428 175.642 175.900 0.284 0.000 0.969 43 Y CA -0.813 57.392 58.100 0.176 0.000 1.052 43 Y CB 1.688 40.221 38.460 0.122 0.000 1.215 43 Y HN 0.620 nan 8.280 nan 0.000 0.451 44 E N 3.458 123.773 120.200 0.191 0.000 2.216 44 E HA 0.397 4.743 4.350 -0.007 0.000 0.260 44 E C -1.529 175.258 176.600 0.311 0.000 0.880 44 E CA -0.490 56.098 56.400 0.314 0.000 0.765 44 E CB 1.411 31.208 29.700 0.161 0.000 1.174 44 E HN 0.523 nan 8.360 nan 0.000 0.417 45 S N 2.594 118.590 115.700 0.493 0.000 2.541 45 S HA 0.533 4.999 4.470 -0.007 0.000 0.283 45 S C 0.626 175.353 174.600 0.212 0.000 1.196 45 S CA 0.125 58.563 58.200 0.397 0.000 1.062 45 S CB 1.409 64.818 63.200 0.348 0.000 1.009 45 S HN 0.652 nan 8.310 nan 0.000 0.502 46 A N 3.707 126.621 122.820 0.157 0.000 2.081 46 A HA 0.333 4.649 4.320 -0.007 0.000 0.214 46 A C 0.835 178.449 177.584 0.051 0.000 1.158 46 A CA 0.834 52.929 52.037 0.096 0.000 0.724 46 A CB -0.330 18.723 19.000 0.088 0.000 0.826 46 A HN 1.111 nan 8.150 nan 0.000 0.463 47 V N -4.470 115.460 119.914 0.027 0.000 3.019 47 V HA 0.861 4.976 4.120 -0.007 0.000 0.317 47 V C 0.282 176.317 176.094 -0.100 0.000 1.094 47 V CA -0.146 62.137 62.300 -0.029 0.000 1.000 47 V CB 0.737 32.541 31.823 -0.032 0.000 1.060 47 V HN 1.939 nan 8.190 nan 0.000 0.443 48 G N 2.064 110.791 108.800 -0.122 0.000 2.728 48 G HA2 -0.201 3.755 3.960 -0.007 0.000 0.294 48 G HA3 -0.201 3.755 3.960 -0.007 0.000 0.294 48 G C -0.372 174.433 174.900 -0.158 0.000 1.342 48 G CA 0.055 45.040 45.100 -0.192 0.000 0.866 48 G HN 1.674 nan 8.290 nan 0.000 0.534 49 N N 1.350 119.933 118.700 -0.195 0.000 2.739 49 N HA 0.590 5.326 4.740 -0.007 0.000 0.266 49 N C 0.183 175.641 175.510 -0.087 0.000 1.168 49 N CA 1.050 54.030 53.050 -0.117 0.000 1.055 49 N CB -0.390 38.031 38.487 -0.109 0.000 1.393 49 N HN 1.532 nan 8.380 nan 0.000 0.514 50 A N 1.924 124.747 122.820 0.005 0.000 2.610 50 A HA 0.697 5.013 4.320 -0.007 0.000 0.291 50 A C -1.325 176.389 177.584 0.218 0.000 1.086 50 A CA -0.799 51.358 52.037 0.199 0.000 0.677 50 A CB 1.346 20.441 19.000 0.157 0.000 1.278 50 A HN 0.502 nan 8.150 nan 0.000 0.414 51 E N 0.693 121.083 120.200 0.316 0.000 2.388 51 E HA 0.565 4.910 4.350 -0.007 0.000 0.289 51 E C -0.297 176.353 176.600 0.083 0.000 0.944 51 E CA 0.233 56.710 56.400 0.128 0.000 0.792 51 E CB 1.440 31.144 29.700 0.006 0.000 1.239 51 E HN 1.904 nan 8.360 nan 0.000 0.412 52 S N 1.373 117.089 115.700 0.026 0.000 3.683 52 S HA -0.170 4.296 4.470 -0.007 0.000 0.636 52 S C -0.576 174.072 174.600 0.079 0.000 2.235 52 S CA 0.464 58.665 58.200 0.001 0.000 2.445 52 S CB -0.269 62.895 63.200 -0.059 0.000 0.330 52 S HN 0.706 nan 8.310 nan 0.000 1.763 53 R N -0.191 120.316 120.500 0.012 0.000 2.536 53 R HA 0.649 4.984 4.340 -0.007 0.000 0.279 53 R C -1.214 174.996 176.300 -0.150 0.000 1.001 53 R CA -0.285 55.847 56.100 0.053 0.000 1.027 53 R CB 0.712 31.044 30.300 0.053 0.000 1.096 53 R HN 0.516 nan 8.270 nan 0.000 0.502 54 Y N -0.660 119.726 120.300 0.145 0.000 2.524 54 Y HA 0.259 4.805 4.550 -0.007 0.000 0.347 54 Y C -0.115 175.803 175.900 0.031 0.000 1.005 54 Y CA -1.023 57.118 58.100 0.069 0.000 1.025 54 Y CB 1.708 40.160 38.460 -0.014 0.000 1.275 54 Y HN 0.168 nan 8.280 nan 0.000 0.460 55 V N 4.499 124.504 119.914 0.151 0.000 2.614 55 V HA 0.262 4.377 4.120 -0.007 0.000 0.291 55 V C -0.231 175.902 176.094 0.064 0.000 1.049 55 V CA -0.275 62.075 62.300 0.083 0.000 1.038 55 V CB 0.429 32.283 31.823 0.051 0.000 0.980 55 V HN 0.564 nan 8.190 nan 0.000 0.481 56 L N 3.213 124.479 121.223 0.072 0.000 2.341 56 L HA 1.025 5.361 4.340 -0.007 0.000 0.267 56 L C -0.387 176.535 176.870 0.086 0.000 1.009 56 L CA -0.150 54.746 54.840 0.095 0.000 0.819 56 L CB 2.342 44.479 42.059 0.131 0.000 1.323 56 L HN 0.514 nan 8.230 nan 0.000 0.425 57 T N 0.272 114.903 114.554 0.128 0.000 2.923 57 T HA 0.869 5.215 4.350 -0.007 0.000 0.311 57 T C -0.593 174.215 174.700 0.180 0.000 1.183 57 T CA 0.069 62.237 62.100 0.114 0.000 1.020 57 T CB 1.523 70.436 68.868 0.075 0.000 1.165 57 T HN 1.313 nan 8.240 nan 0.000 0.482 58 G N 2.330 111.231 108.800 0.169 0.000 2.619 58 G HA2 0.732 4.687 3.960 -0.007 0.000 0.305 58 G HA3 0.732 4.687 3.960 -0.007 0.000 0.305 58 G C -1.981 173.027 174.900 0.180 0.000 1.330 58 G CA -0.720 44.511 45.100 0.218 0.000 0.789 58 G HN 0.659 nan 8.290 nan 0.000 0.487 59 R N -1.212 119.411 120.500 0.205 0.000 2.808 59 R HA 0.671 5.006 4.340 -0.007 0.000 0.272 59 R C -1.646 174.821 176.300 0.278 0.000 0.995 59 R CA -0.712 55.501 56.100 0.189 0.000 0.917 59 R CB 1.734 32.098 30.300 0.106 0.000 1.217 59 R HN 0.930 nan 8.270 nan 0.000 0.471 60 Y N -2.247 118.082 120.300 0.049 0.000 2.592 60 Y HA 0.343 4.888 4.550 -0.008 0.000 0.334 60 Y C -1.043 174.876 175.900 0.031 0.000 1.136 60 Y CA -1.521 56.607 58.100 0.046 0.000 1.042 60 Y CB 1.076 39.554 38.460 0.030 0.000 1.325 60 Y HN 0.469 nan 8.280 nan 0.000 0.457 61 D N 2.072 122.440 120.400 -0.054 0.000 2.346 61 D HA 0.101 4.737 4.640 -0.007 0.000 0.267 61 D C 0.612 176.768 176.300 -0.241 0.000 1.320 61 D CA 0.701 54.625 54.000 -0.127 0.000 0.951 61 D CB 0.636 41.452 40.800 0.027 0.000 1.079 61 D HN 0.677 nan 8.370 nan 0.000 0.509 62 S N 2.361 117.797 115.700 -0.441 0.000 2.803 62 S HA 0.359 4.825 4.470 -0.007 0.000 0.228 62 S C 0.566 175.119 174.600 -0.078 0.000 0.953 62 S CA -0.190 57.805 58.200 -0.341 0.000 0.983 62 S CB 0.059 63.020 63.200 -0.397 0.000 0.784 62 S HN 0.510 nan 8.310 nan 0.000 0.498 63 A N 1.882 124.683 122.820 -0.031 0.000 3.208 63 A HA 0.491 4.806 4.320 -0.007 0.000 0.252 63 A C -2.777 174.824 177.584 0.028 0.000 1.225 63 A CA -0.997 51.044 52.037 0.007 0.000 0.980 63 A CB 0.114 19.106 19.000 -0.013 0.000 1.414 63 A HN 0.410 nan 8.150 nan 0.000 0.721 64 P HA 0.472 nan 4.420 nan 0.000 0.272 64 P C 0.562 177.896 177.300 0.056 0.000 1.230 64 P CA 0.151 63.293 63.100 0.070 0.000 0.788 64 P CB 0.847 32.613 31.700 0.110 0.000 0.949 65 A N 1.254 124.105 122.820 0.051 0.000 2.455 65 A HA 0.132 4.448 4.320 -0.007 0.000 0.244 65 A C 1.390 179.002 177.584 0.047 0.000 1.099 65 A CA 0.534 52.596 52.037 0.042 0.000 0.786 65 A CB -0.738 18.284 19.000 0.037 0.000 1.051 65 A HN 0.595 nan 8.150 nan 0.000 0.508 66 T N -0.674 113.903 114.554 0.038 0.000 3.040 66 T HA 0.051 4.396 4.350 -0.007 0.000 0.250 66 T C 0.645 175.366 174.700 0.035 0.000 1.058 66 T CA 0.745 62.868 62.100 0.038 0.000 0.988 66 T CB -0.382 68.505 68.868 0.032 0.000 0.993 66 T HN 0.825 nan 8.240 nan 0.000 0.519 67 D N 0.280 120.699 120.400 0.032 0.000 2.323 67 D HA 0.251 4.886 4.640 -0.007 0.000 0.239 67 D C 1.468 177.785 176.300 0.029 0.000 1.129 67 D CA 0.558 54.575 54.000 0.028 0.000 0.865 67 D CB -0.718 40.097 40.800 0.025 0.000 0.913 67 D HN 0.364 nan 8.370 nan 0.000 0.517 68 G N -0.616 108.204 108.800 0.035 0.000 2.195 68 G HA2 -0.299 3.657 3.960 -0.007 0.000 0.246 68 G HA3 -0.299 3.657 3.960 -0.007 0.000 0.246 68 G C 0.542 175.463 174.900 0.036 0.000 0.984 68 G CA 0.182 45.302 45.100 0.033 0.000 0.633 68 G HN 0.461 nan 8.290 nan 0.000 0.525 69 S N 0.511 116.235 115.700 0.041 0.000 2.580 69 S HA 0.501 4.966 4.470 -0.007 0.000 0.266 69 S C 1.185 175.822 174.600 0.061 0.000 1.354 69 S CA 0.147 58.374 58.200 0.045 0.000 1.008 69 S CB 1.068 64.296 63.200 0.047 0.000 0.898 69 S HN 1.356 nan 8.310 nan 0.000 0.555 70 G N 0.084 108.923 108.800 0.065 0.000 2.580 70 G HA2 0.448 4.403 3.960 -0.007 0.000 0.278 70 G HA3 0.448 4.403 3.960 -0.007 0.000 0.278 70 G C -0.714 174.264 174.900 0.131 0.000 1.212 70 G CA -0.582 44.572 45.100 0.090 0.000 0.939 70 G HN 0.571 nan 8.290 nan 0.000 0.513 71 T N 1.034 115.705 114.554 0.195 0.000 2.781 71 T HA 0.531 4.877 4.350 -0.007 0.000 0.305 71 T C 0.665 175.487 174.700 0.204 0.000 1.001 71 T CA -0.010 62.223 62.100 0.221 0.000 0.950 71 T CB 0.824 69.875 68.868 0.306 0.000 0.955 71 T HN 0.812 nan 8.240 nan 0.000 0.471 72 A N 4.352 127.269 122.820 0.162 0.000 2.498 72 A HA 0.678 4.994 4.320 -0.007 0.000 0.239 72 A C 0.105 177.803 177.584 0.191 0.000 1.068 72 A CA -0.316 51.811 52.037 0.149 0.000 0.766 72 A CB -0.093 18.971 19.000 0.107 0.000 1.003 72 A HN 0.988 nan 8.150 nan 0.000 0.497 73 L N -0.046 121.291 121.223 0.190 0.000 2.838 73 L HA 0.952 5.288 4.340 -0.007 0.000 0.266 73 L C -0.436 176.571 176.870 0.228 0.000 1.040 73 L CA -0.303 54.680 54.840 0.239 0.000 0.906 73 L CB 1.798 44.007 42.059 0.250 0.000 1.501 73 L HN 1.287 nan 8.230 nan 0.000 0.407 74 G N 0.092 109.065 108.800 0.288 0.000 2.632 74 G HA2 0.606 4.562 3.960 -0.007 0.000 0.292 74 G HA3 0.606 4.562 3.960 -0.007 0.000 0.292 74 G C -2.483 172.650 174.900 0.388 0.000 1.465 74 G CA -0.117 45.122 45.100 0.233 0.000 0.824 74 G HN 1.391 nan 8.290 nan 0.000 0.509 75 W N -0.483 120.865 121.300 0.081 0.000 3.005 75 W HA 0.808 5.464 4.660 -0.006 0.000 0.343 75 W C -1.074 175.522 176.519 0.128 0.000 1.243 75 W CA -1.191 56.193 57.345 0.064 0.000 1.186 75 W CB 1.042 30.496 29.460 -0.010 0.000 1.453 75 W HN 0.624 nan 8.180 nan 0.000 0.575 76 T N 1.626 116.341 114.554 0.270 0.000 2.893 76 T HA 0.678 5.023 4.350 -0.007 0.000 0.291 76 T C -1.492 173.284 174.700 0.127 0.000 1.028 76 T CA -0.686 61.490 62.100 0.127 0.000 0.995 76 T CB 1.929 70.827 68.868 0.051 0.000 1.051 76 T HN 0.482 nan 8.240 nan 0.000 0.470 77 V N 1.596 121.488 119.914 -0.038 0.000 2.623 77 V HA 0.750 4.866 4.120 -0.007 0.000 0.304 77 V C -0.407 175.374 176.094 -0.522 0.000 1.054 77 V CA -1.032 61.074 62.300 -0.323 0.000 0.882 77 V CB 1.754 33.197 31.823 -0.634 0.000 1.002 77 V HN 1.120 nan 8.190 nan 0.000 0.424 78 A N 3.721 126.298 122.820 -0.405 0.000 2.260 78 A HA 0.614 4.930 4.320 -0.007 0.000 0.314 78 A C -0.687 176.675 177.584 -0.370 0.000 1.257 78 A CA -0.443 51.417 52.037 -0.296 0.000 0.871 78 A CB 0.222 19.174 19.000 -0.081 0.000 1.166 78 A HN 0.915 nan 8.150 nan 0.000 0.522 79 W N 2.762 123.984 121.300 -0.130 0.000 1.303 79 W HA 0.360 5.015 4.660 -0.009 0.000 0.478 79 W C 0.803 177.325 176.519 0.004 0.000 0.604 79 W CA 0.029 57.191 57.345 -0.306 0.000 2.319 79 W CB -0.016 29.234 29.460 -0.351 0.000 1.443 79 W HN 0.668 nan 8.180 nan 0.000 0.249 80 K N 2.186 122.792 120.400 0.343 0.000 2.482 80 K HA 0.484 4.799 4.320 -0.007 0.000 0.251 80 K C -0.342 176.492 176.600 0.391 0.000 0.936 80 K CA -0.630 55.882 56.287 0.374 0.000 0.791 80 K CB 1.357 33.963 32.500 0.178 0.000 1.213 80 K HN 0.082 nan 8.250 nan 0.000 0.428 81 N N 1.321 120.165 118.700 0.240 0.000 3.506 81 N HA 0.162 4.898 4.740 -0.007 0.000 0.331 81 N C -0.536 174.931 175.510 -0.071 0.000 1.631 81 N CA -0.907 52.128 53.050 -0.025 0.000 0.786 81 N CB 0.026 38.305 38.487 -0.347 0.000 2.023 81 N HN 0.697 nan 8.380 nan 0.000 0.621 82 N N -1.745 116.812 118.700 -0.238 0.000 2.461 82 N HA 0.090 4.826 4.740 -0.007 0.000 0.188 82 N C 0.054 175.329 175.510 -0.392 0.000 1.134 82 N CA 0.464 53.313 53.050 -0.335 0.000 0.878 82 N CB 0.038 38.254 38.487 -0.451 0.000 0.972 82 N HN 0.359 nan 8.380 nan 0.000 0.456 83 Y N -0.049 120.239 120.300 -0.019 0.000 2.500 83 Y HA 0.327 4.872 4.550 -0.008 0.000 0.284 83 Y C 0.913 176.833 175.900 0.034 0.000 1.118 83 Y CA 0.056 58.159 58.100 0.004 0.000 1.241 83 Y CB 0.520 38.979 38.460 -0.002 0.000 1.171 83 Y HN -0.205 nan 8.280 nan 0.000 0.540 84 R N 0.088 120.720 120.500 0.219 0.000 2.799 84 R HA 0.369 4.705 4.340 -0.007 0.000 0.270 84 R C -1.614 174.780 176.300 0.157 0.000 1.010 84 R CA -0.989 55.216 56.100 0.175 0.000 0.916 84 R CB 1.830 32.260 30.300 0.217 0.000 1.228 84 R HN -0.079 nan 8.270 nan 0.000 0.469 85 N N -0.021 118.706 118.700 0.045 0.000 2.533 85 N HA 0.281 5.016 4.740 -0.007 0.000 0.289 85 N C -0.728 174.636 175.510 -0.243 0.000 1.103 85 N CA -0.167 52.842 53.050 -0.069 0.000 0.877 85 N CB 2.035 40.415 38.487 -0.178 0.000 1.419 85 N HN 0.707 nan 8.380 nan 0.000 0.517 86 A N 2.152 124.907 122.820 -0.108 0.000 2.275 86 A HA 0.147 4.462 4.320 -0.007 0.000 0.212 86 A C -0.077 177.467 177.584 -0.066 0.000 1.201 86 A CA 0.198 52.166 52.037 -0.114 0.000 0.843 86 A CB -0.500 18.456 19.000 -0.073 0.000 0.873 86 A HN 0.789 nan 8.150 nan 0.000 0.492 87 H N 0.236 119.353 119.070 0.080 0.000 2.750 87 H HA -0.137 4.414 4.556 -0.008 0.000 0.327 87 H C 0.104 175.461 175.328 0.048 0.000 1.199 87 H CA 0.679 56.760 56.048 0.054 0.000 1.149 87 H CB -2.132 27.646 29.762 0.027 0.000 1.543 87 H HN 0.897 nan 8.280 nan 0.000 0.427 88 S N -1.942 113.869 115.700 0.185 0.000 2.615 88 S HA 0.915 5.381 4.470 -0.007 0.000 0.268 88 S C -0.845 173.902 174.600 0.246 0.000 1.146 88 S CA -0.493 57.802 58.200 0.157 0.000 0.818 88 S CB 2.716 65.966 63.200 0.082 0.000 1.111 88 S HN 1.095 nan 8.310 nan 0.000 0.465 89 A N 0.334 123.261 122.820 0.179 0.000 2.594 89 A HA 0.889 5.205 4.320 -0.007 0.000 0.295 89 A C -0.782 176.835 177.584 0.055 0.000 1.071 89 A CA -0.742 51.360 52.037 0.109 0.000 0.685 89 A CB 1.682 20.678 19.000 -0.007 0.000 1.285 89 A HN 0.955 nan 8.150 nan 0.000 0.405 90 T N 1.699 116.231 114.554 -0.038 0.000 2.861 90 T HA 0.714 5.060 4.350 -0.007 0.000 0.287 90 T C -0.318 174.148 174.700 -0.390 0.000 1.003 90 T CA -0.045 61.882 62.100 -0.288 0.000 0.977 90 T CB 1.497 70.039 68.868 -0.544 0.000 0.996 90 T HN 1.104 nan 8.240 nan 0.000 0.448 91 T N 0.272 114.578 114.554 -0.414 0.000 2.829 91 T HA 0.636 4.982 4.350 -0.007 0.000 0.280 91 T C -0.920 173.497 174.700 -0.471 0.000 0.999 91 T CA -0.859 61.046 62.100 -0.326 0.000 0.983 91 T CB 1.157 69.923 68.868 -0.170 0.000 0.968 91 T HN 0.524 nan 8.240 nan 0.000 0.446 92 W N 1.620 122.519 121.300 -0.669 0.000 2.520 92 W HA 0.591 5.246 4.660 -0.009 0.000 0.323 92 W C 0.064 176.243 176.519 -0.566 0.000 1.062 92 W CA -0.868 56.028 57.345 -0.749 0.000 1.215 92 W CB 2.180 30.718 29.460 -1.537 0.000 1.340 92 W HN 0.715 nan 8.180 nan 0.000 0.516 93 S N 1.888 117.531 115.700 -0.096 0.000 2.647 93 S HA 0.828 5.294 4.470 -0.007 0.000 0.300 93 S C -0.213 174.411 174.600 0.041 0.000 1.129 93 S CA -0.081 58.103 58.200 -0.027 0.000 1.029 93 S CB 1.105 64.291 63.200 -0.024 0.000 1.007 93 S HN 0.740 nan 8.310 nan 0.000 0.484 94 G N 2.837 111.690 108.800 0.089 0.000 2.677 94 G HA2 0.621 4.577 3.960 -0.007 0.000 0.283 94 G HA3 0.621 4.577 3.960 -0.007 0.000 0.283 94 G C -2.083 172.902 174.900 0.141 0.000 1.221 94 G CA -0.716 44.459 45.100 0.124 0.000 0.851 94 G HN 0.842 nan 8.290 nan 0.000 0.504 95 Q N -1.198 118.693 119.800 0.152 0.000 2.340 95 Q HA 0.577 4.913 4.340 -0.007 0.000 0.276 95 Q C -1.933 174.173 176.000 0.177 0.000 1.048 95 Q CA -1.016 54.882 55.803 0.159 0.000 0.832 95 Q CB 2.636 31.446 28.738 0.121 0.000 1.373 95 Q HN 0.713 nan 8.270 nan 0.000 0.409 96 Y N 1.619 121.952 120.300 0.055 0.000 2.310 96 Y HA 0.597 5.143 4.550 -0.007 0.000 0.326 96 Y C -1.344 174.598 175.900 0.070 0.000 1.151 96 Y CA -0.590 57.529 58.100 0.032 0.000 1.195 96 Y CB 1.416 39.874 38.460 -0.003 0.000 1.210 96 Y HN 0.505 nan 8.280 nan 0.000 0.483 97 V N 6.556 126.147 119.914 -0.538 0.000 2.482 97 V HA 0.516 4.632 4.120 -0.007 0.000 0.295 97 V C 0.495 176.191 176.094 -0.664 0.000 1.026 97 V CA -0.597 61.438 62.300 -0.442 0.000 0.856 97 V CB 0.971 32.702 31.823 -0.153 0.000 1.001 97 V HN 1.092 nan 8.190 nan 0.000 0.424 98 G N 2.281 110.744 108.800 -0.561 0.000 2.599 98 G HA2 0.731 4.686 3.960 -0.007 0.000 0.264 98 G HA3 0.731 4.686 3.960 -0.007 0.000 0.264 98 G C 0.216 175.056 174.900 -0.101 0.000 1.200 98 G CA 0.320 45.253 45.100 -0.278 0.000 0.896 98 G HN 1.469 nan 8.290 nan 0.000 0.536 99 G N -1.980 106.808 108.800 -0.019 0.000 2.356 99 G HA2 0.530 4.485 3.960 -0.007 0.000 0.288 99 G HA3 0.530 4.485 3.960 -0.007 0.000 0.288 99 G C 0.730 175.641 174.900 0.019 0.000 1.302 99 G CA 0.358 45.458 45.100 0.000 0.000 0.887 99 G HN 1.431 nan 8.290 nan 0.000 0.521 100 A N -0.820 122.011 122.820 0.019 0.000 1.940 100 A HA 0.166 4.482 4.320 -0.007 0.000 0.219 100 A C 1.099 178.700 177.584 0.027 0.000 1.176 100 A CA 2.189 54.239 52.037 0.021 0.000 0.631 100 A CB -0.227 18.784 19.000 0.018 0.000 0.814 100 A HN 0.528 nan 8.150 nan 0.000 0.446 101 E N 0.198 120.418 120.200 0.033 0.000 2.173 101 E HA 0.498 4.844 4.350 -0.007 0.000 0.249 101 E C -0.680 175.962 176.600 0.069 0.000 0.923 101 E CA -0.509 55.922 56.400 0.052 0.000 0.754 101 E CB 0.942 30.674 29.700 0.053 0.000 1.177 101 E HN 0.475 nan 8.360 nan 0.000 0.430 102 A N 4.471 127.349 122.820 0.096 0.000 2.477 102 A HA 0.332 4.647 4.320 -0.007 0.000 0.246 102 A C 0.256 178.029 177.584 0.315 0.000 1.078 102 A CA 0.086 52.214 52.037 0.151 0.000 0.770 102 A CB 0.270 19.427 19.000 0.262 0.000 1.011 102 A HN 0.756 nan 8.150 nan 0.000 0.494 103 R N 1.025 121.666 120.500 0.235 0.000 2.716 103 R HA 0.692 5.027 4.340 -0.007 0.000 0.271 103 R C -2.051 174.325 176.300 0.127 0.000 1.028 103 R CA -0.869 55.430 56.100 0.331 0.000 0.883 103 R CB 1.042 31.491 30.300 0.250 0.000 1.250 103 R HN 0.437 nan 8.270 nan 0.000 0.465 104 I N 2.239 122.883 120.570 0.124 0.000 2.411 104 I HA 0.311 4.476 4.170 -0.007 0.000 0.284 104 I C -0.861 175.422 176.117 0.276 0.000 1.012 104 I CA -1.029 60.335 61.300 0.106 0.000 1.119 104 I CB 1.849 39.781 38.000 -0.114 0.000 1.261 104 I HN 0.458 nan 8.210 nan 0.000 0.448 105 N N 4.899 123.727 118.700 0.214 0.000 2.456 105 N HA 0.540 5.275 4.740 -0.007 0.000 0.288 105 N C -0.261 175.395 175.510 0.243 0.000 1.059 105 N CA -0.217 52.968 53.050 0.226 0.000 0.946 105 N CB 2.160 40.733 38.487 0.143 0.000 1.150 105 N HN 0.659 nan 8.380 nan 0.000 0.479 106 T N -1.471 113.259 114.554 0.294 0.000 2.841 106 T HA 0.457 4.802 4.350 -0.007 0.000 0.296 106 T C -0.973 173.859 174.700 0.220 0.000 1.166 106 T CA -0.903 61.361 62.100 0.272 0.000 1.007 106 T CB 2.207 71.326 68.868 0.418 0.000 1.253 106 T HN 0.227 nan 8.240 nan 0.000 0.511 107 Q N 0.508 120.384 119.800 0.127 0.000 2.387 107 Q HA 0.631 4.967 4.340 -0.007 0.000 0.273 107 Q C -1.393 174.580 176.000 -0.044 0.000 1.089 107 Q CA -0.750 55.056 55.803 0.006 0.000 0.824 107 Q CB 2.648 31.353 28.738 -0.055 0.000 1.367 107 Q HN 0.807 nan 8.270 nan 0.000 0.443 108 F N -0.727 119.110 119.950 -0.189 0.000 2.593 108 F HA 0.765 5.291 4.527 -0.002 0.000 0.320 108 F C -1.459 174.151 175.800 -0.316 0.000 1.060 108 F CA -1.307 56.434 58.000 -0.431 0.000 0.940 108 F CB 1.093 39.621 39.000 -0.787 0.000 1.268 108 F HN 0.316 nan 8.300 nan 0.000 0.475 109 L N 3.713 124.899 121.223 -0.063 0.000 2.376 109 L HA 0.473 4.808 4.340 -0.007 0.000 0.275 109 L C -1.468 175.356 176.870 -0.076 0.000 0.987 109 L CA -0.940 53.869 54.840 -0.051 0.000 0.828 109 L CB 1.931 43.937 42.059 -0.088 0.000 1.249 109 L HN 0.685 nan 8.230 nan 0.000 0.409 110 L N 3.617 124.832 121.223 -0.014 0.000 2.301 110 L HA 0.554 4.890 4.340 -0.007 0.000 0.278 110 L C -0.410 176.429 176.870 -0.051 0.000 1.022 110 L CA 0.248 55.044 54.840 -0.072 0.000 0.854 110 L CB 1.327 43.324 42.059 -0.103 0.000 1.226 110 L HN 0.455 nan 8.230 nan 0.000 0.429 111 T N 2.903 117.432 114.554 -0.042 0.000 2.794 111 T HA 0.599 4.944 4.350 -0.007 0.000 0.280 111 T C -0.035 174.656 174.700 -0.015 0.000 0.987 111 T CA -0.430 61.650 62.100 -0.034 0.000 0.993 111 T CB 1.276 70.126 68.868 -0.030 0.000 0.939 111 T HN 0.600 nan 8.240 nan 0.000 0.449 112 S N 1.183 116.865 115.700 -0.029 0.000 2.593 112 S HA 0.669 5.135 4.470 -0.007 0.000 0.297 112 S C 0.658 175.250 174.600 -0.013 0.000 1.112 112 S CA -0.882 57.310 58.200 -0.013 0.000 1.043 112 S CB 1.395 64.571 63.200 -0.040 0.000 1.054 112 S HN 0.918 nan 8.310 nan 0.000 0.516 113 G N 1.988 110.795 108.800 0.012 0.000 2.354 113 G HA2 0.456 4.411 3.960 -0.007 0.000 0.266 113 G HA3 0.456 4.411 3.960 -0.007 0.000 0.266 113 G C 0.106 174.985 174.900 -0.035 0.000 1.242 113 G CA -0.226 44.867 45.100 -0.013 0.000 0.923 113 G HN 0.680 nan 8.290 nan 0.000 0.476 114 T N -0.746 113.780 114.554 -0.046 0.000 2.888 114 T HA 0.754 5.100 4.350 -0.007 0.000 0.288 114 T C 0.637 175.312 174.700 -0.042 0.000 1.063 114 T CA -0.162 61.904 62.100 -0.056 0.000 1.010 114 T CB 1.532 70.349 68.868 -0.085 0.000 1.214 114 T HN 0.723 nan 8.240 nan 0.000 0.533 115 T N -1.327 113.205 114.554 -0.036 0.000 2.754 115 T HA 0.319 4.665 4.350 -0.007 0.000 0.286 115 T C 1.173 175.871 174.700 -0.004 0.000 0.997 115 T CA -0.193 61.897 62.100 -0.017 0.000 0.982 115 T CB 0.558 69.422 68.868 -0.007 0.000 1.027 115 T HN 0.794 nan 8.240 nan 0.000 0.529 116 E N 0.449 120.655 120.200 0.010 0.000 2.118 116 E HA -0.123 4.222 4.350 -0.007 0.000 0.195 116 E C 2.282 178.916 176.600 0.057 0.000 0.992 116 E CA 1.595 58.011 56.400 0.027 0.000 0.804 116 E CB -0.742 28.973 29.700 0.024 0.000 0.741 116 E HN 0.776 nan 8.360 nan 0.000 0.458 117 A N 0.520 123.379 122.820 0.064 0.000 1.930 117 A HA -0.109 4.206 4.320 -0.007 0.000 0.217 117 A C 1.529 179.229 177.584 0.194 0.000 1.175 117 A CA 1.415 53.522 52.037 0.117 0.000 0.627 117 A CB -0.182 18.874 19.000 0.094 0.000 0.815 117 A HN 0.222 nan 8.150 nan 0.000 0.443 118 N N -0.122 118.613 118.700 0.058 0.000 2.235 118 N HA 0.243 4.979 4.740 -0.007 0.000 0.209 118 N C 1.217 176.565 175.510 -0.270 0.000 1.122 118 N CA 0.730 53.694 53.050 -0.144 0.000 0.845 118 N CB 0.158 38.534 38.487 -0.185 0.000 1.004 118 N HN 0.421 nan 8.380 nan 0.000 0.499 119 A N 1.147 123.938 122.820 -0.049 0.000 2.070 119 A HA -0.119 4.197 4.320 -0.007 0.000 0.220 119 A C 1.828 179.394 177.584 -0.031 0.000 1.159 119 A CA 0.606 52.617 52.037 -0.044 0.000 0.656 119 A CB -0.885 18.129 19.000 0.022 0.000 0.800 119 A HN 0.620 nan 8.150 nan 0.000 0.453 120 W N 0.988 122.281 121.300 -0.010 0.000 2.421 120 W HA -0.070 4.584 4.660 -0.010 0.000 0.270 120 W C 0.451 176.962 176.519 -0.013 0.000 1.233 120 W CA 1.120 58.459 57.345 -0.011 0.000 1.226 120 W CB -0.491 28.963 29.460 -0.011 0.000 1.121 120 W HN 0.495 nan 8.180 nan 0.000 0.579 121 K N 1.158 121.145 120.400 -0.688 0.000 2.896 121 K HA 0.298 4.614 4.320 -0.007 0.000 0.210 121 K C 0.852 177.239 176.600 -0.355 0.000 1.116 121 K CA 0.383 56.307 56.287 -0.604 0.000 1.050 121 K CB 0.077 31.910 32.500 -1.111 0.000 0.812 121 K HN -0.039 nan 8.250 nan 0.000 0.462 122 S N -0.722 114.848 115.700 -0.218 0.000 2.535 122 S HA 0.060 4.526 4.470 -0.007 0.000 0.214 122 S C 0.334 174.876 174.600 -0.097 0.000 0.980 122 S CA -0.215 57.896 58.200 -0.148 0.000 0.907 122 S CB 0.129 63.264 63.200 -0.108 0.000 0.790 122 S HN 0.177 nan 8.310 nan 0.000 0.510 123 T N 2.537 117.043 114.554 -0.080 0.000 2.841 123 T HA 0.574 4.920 4.350 -0.007 0.000 0.285 123 T C -0.761 173.911 174.700 -0.046 0.000 0.991 123 T CA -0.547 61.520 62.100 -0.054 0.000 0.966 123 T CB 1.526 70.370 68.868 -0.040 0.000 0.962 123 T HN 0.187 nan 8.240 nan 0.000 0.438 124 L N 2.836 124.041 121.223 -0.029 0.000 2.343 124 L HA 0.782 5.118 4.340 -0.007 0.000 0.275 124 L C -0.163 176.700 176.870 -0.013 0.000 1.056 124 L CA -1.008 53.828 54.840 -0.006 0.000 0.804 124 L CB 1.644 43.726 42.059 0.039 0.000 1.203 124 L HN 0.332 nan 8.230 nan 0.000 0.440 125 V N 1.955 121.808 119.914 -0.102 0.000 2.680 125 V HA 0.978 5.094 4.120 -0.007 0.000 0.309 125 V C -0.102 175.659 176.094 -0.554 0.000 1.052 125 V CA 0.154 62.288 62.300 -0.278 0.000 0.908 125 V CB 1.675 33.386 31.823 -0.187 0.000 1.001 125 V HN 0.870 nan 8.190 nan 0.000 0.431 126 G N 4.115 112.187 108.800 -1.213 0.000 2.634 126 G HA2 0.680 4.636 3.960 -0.007 0.000 0.309 126 G HA3 0.680 4.636 3.960 -0.007 0.000 0.309 126 G C -1.625 172.666 174.900 -1.014 0.000 1.299 126 G CA -0.236 44.049 45.100 -1.358 0.000 0.798 126 G HN 1.505 nan 8.290 nan 0.000 0.490 127 H N -1.386 117.388 119.070 -0.492 0.000 2.947 127 H HA 0.767 5.323 4.556 -0.002 0.000 0.354 127 H C -1.942 173.478 175.328 0.153 0.000 1.085 127 H CA -0.922 55.069 56.048 -0.096 0.000 1.253 127 H CB 2.423 32.139 29.762 -0.078 0.000 1.757 127 H HN 0.314 nan 8.280 nan 0.000 0.523 128 D N 1.720 122.320 120.400 0.334 0.000 2.527 128 D HA 0.469 5.105 4.640 -0.007 0.000 0.233 128 D C -0.604 175.779 176.300 0.137 0.000 1.063 128 D CA -0.526 53.592 54.000 0.197 0.000 0.880 128 D CB 2.513 43.452 40.800 0.231 0.000 1.457 128 D HN 0.639 nan 8.370 nan 0.000 0.475 129 T N 1.415 115.943 114.554 -0.043 0.000 2.847 129 T HA 0.461 4.807 4.350 -0.007 0.000 0.291 129 T C -0.656 174.029 174.700 -0.025 0.000 0.998 129 T CA -0.473 61.668 62.100 0.070 0.000 0.967 129 T CB 0.185 69.125 68.868 0.120 0.000 0.954 129 T HN 0.049 nan 8.240 nan 0.000 0.441 130 F N 1.428 121.522 119.950 0.241 0.000 2.425 130 F HA 0.747 5.269 4.527 -0.009 0.000 0.331 130 F C 1.028 177.129 175.800 0.502 0.000 1.085 130 F CA -0.673 57.528 58.000 0.335 0.000 1.028 130 F CB 1.913 41.075 39.000 0.270 0.000 1.177 130 F HN 0.329 nan 8.300 nan 0.000 0.487 131 T N 0.886 115.916 114.554 0.794 0.000 2.894 131 T HA 0.247 4.592 4.350 -0.007 0.000 0.309 131 T C 0.439 175.389 174.700 0.418 0.000 1.208 131 T CA -0.803 61.667 62.100 0.616 0.000 1.016 131 T CB 1.716 70.795 68.868 0.352 0.000 1.192 131 T HN 0.575 nan 8.240 nan 0.000 0.491 132 K N 0.880 121.310 120.400 0.050 0.000 2.418 132 K HA 0.178 4.493 4.320 -0.007 0.000 0.195 132 K C 0.399 177.036 176.600 0.061 0.000 1.035 132 K CA 0.445 56.620 56.287 -0.187 0.000 1.003 132 K CB 0.281 32.513 32.500 -0.447 0.000 0.793 132 K HN 0.275 nan 8.250 nan 0.000 0.494 133 V N 2.024 121.998 119.914 0.100 0.000 2.539 133 V HA 0.152 4.268 4.120 -0.007 0.000 0.292 133 V C 0.138 176.242 176.094 0.016 0.000 1.045 133 V CA -0.965 61.363 62.300 0.047 0.000 0.945 133 V CB 1.591 33.421 31.823 0.012 0.000 0.993 133 V HN 0.037 nan 8.190 nan 0.000 0.464 134 K N 5.613 125.863 120.400 -0.250 0.000 2.316 134 K HA 0.370 4.686 4.320 -0.007 0.000 0.289 134 K C -1.947 174.547 176.600 -0.176 0.000 1.070 134 K CA -1.088 54.938 56.287 -0.436 0.000 0.928 134 K CB 0.775 32.764 32.500 -0.852 0.000 1.039 134 K HN 0.620 nan 8.250 nan 0.000 0.480 135 P HA 0.000 nan 4.420 nan 0.000 0.216 135 P CA 0.000 63.080 63.100 -0.033 0.000 0.800 135 P CB 0.000 31.709 31.700 0.015 0.000 0.726