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 1rxh_1_A DATA FIRST_RESID 15 DATA SEQUENCE AGITGTWYNQ LGSTFIVTAG ADGALTGTYE SAVGNAESRY VLTGRYDSAP DATA SEQUENCE ATDGSGTALG WTVAWKNNYR NAHSATTWSG QYVGGAEARI NTQWLLTSGT DATA SEQUENCE TEANAWKSTR VGHDTFTK 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.548 177.584 -0.059 0.000 1.274 15 A CA 0.000 51.995 52.037 -0.069 0.000 0.836 15 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 16 G N 0.505 109.271 108.800 -0.055 0.000 2.394 16 G HA2 0.030 3.991 3.960 0.000 0.000 0.214 16 G HA3 0.030 3.991 3.960 0.000 0.000 0.214 16 G C 1.444 176.238 174.900 -0.176 0.000 1.176 16 G CA 1.434 46.546 45.100 0.020 0.000 0.786 16 G HN 0.439 nan 8.290 nan 0.000 0.533 17 I N 1.184 121.454 120.570 -0.500 0.000 2.333 17 I HA -0.038 4.132 4.170 0.000 0.000 0.246 17 I C 0.864 176.897 176.117 -0.141 0.000 1.106 17 I CA 0.427 61.430 61.300 -0.494 0.000 1.411 17 I CB -0.484 37.097 38.000 -0.698 0.000 1.082 17 I HN -0.015 nan 8.210 nan 0.000 0.420 18 T N 1.994 116.425 114.554 -0.205 0.000 2.829 18 T HA 0.402 4.752 4.350 0.000 0.000 0.293 18 T C 0.302 174.936 174.700 -0.109 0.000 0.970 18 T CA 0.401 62.399 62.100 -0.170 0.000 1.168 18 T CB 0.640 69.407 68.868 -0.169 0.000 0.911 18 T HN 0.619 nan 8.240 nan 0.000 0.535 19 G N 2.222 110.942 108.800 -0.133 0.000 2.452 19 G HA2 0.473 4.433 3.960 0.000 0.000 0.224 19 G HA3 0.473 4.433 3.960 0.000 0.000 0.224 19 G C -1.258 173.456 174.900 -0.310 0.000 1.208 19 G CA -0.732 44.223 45.100 -0.241 0.000 0.946 19 G HN 0.655 nan 8.290 nan 0.000 0.481 20 T N 0.755 115.022 114.554 -0.479 0.000 2.937 20 T HA 0.604 4.955 4.350 0.000 0.000 0.297 20 T C -1.407 172.989 174.700 -0.507 0.000 0.991 20 T CA -0.137 61.722 62.100 -0.401 0.000 0.990 20 T CB 1.166 69.861 68.868 -0.287 0.000 0.991 20 T HN 0.468 nan 8.240 nan 0.000 0.440 21 W N 1.528 122.619 121.300 -0.348 0.000 2.958 21 W HA 0.782 5.442 4.660 -0.000 0.000 0.339 21 W C -1.158 175.137 176.519 -0.374 0.000 1.174 21 W CA -0.941 56.349 57.345 -0.093 0.000 1.064 21 W CB 0.805 30.415 29.460 0.251 0.000 1.471 21 W HN 0.502 nan 8.180 nan 0.000 0.599 22 Y N 1.246 121.816 120.300 0.449 0.000 2.441 22 Y HA 0.228 4.778 4.550 0.000 0.000 0.334 22 Y C 0.088 175.963 175.900 -0.042 0.000 1.061 22 Y CA -1.367 56.828 58.100 0.158 0.000 1.032 22 Y CB 1.310 39.818 38.460 0.080 0.000 1.266 22 Y HN 0.409 nan 8.280 nan 0.000 0.441 23 N N 0.621 119.199 118.700 -0.203 0.000 2.530 23 N HA 0.149 4.889 4.740 0.000 0.000 0.283 23 N C 0.836 176.295 175.510 -0.084 0.000 1.238 23 N CA -0.750 52.036 53.050 -0.440 0.000 0.971 23 N CB 0.487 38.420 38.487 -0.923 0.000 1.195 23 N HN 0.560 nan 8.380 nan 0.000 0.583 24 Q N -0.080 119.696 119.800 -0.040 0.000 2.226 24 Q HA -0.070 4.270 4.340 0.000 0.000 0.204 24 Q C 1.208 177.233 176.000 0.040 0.000 0.975 24 Q CA 1.494 57.316 55.803 0.031 0.000 0.866 24 Q CB -0.797 27.981 28.738 0.066 0.000 0.915 24 Q HN 0.765 nan 8.270 nan 0.000 0.440 25 L N -0.331 120.917 121.223 0.042 0.000 2.418 25 L HA 0.170 4.510 4.340 0.000 0.000 0.218 25 L C 1.307 178.216 176.870 0.066 0.000 1.125 25 L CA 0.608 55.484 54.840 0.059 0.000 0.835 25 L CB -0.235 41.871 42.059 0.079 0.000 0.953 25 L HN 0.508 nan 8.230 nan 0.000 0.454 26 G N -0.843 108.004 108.800 0.079 0.000 2.159 26 G HA2 -0.233 3.727 3.960 0.000 0.000 0.227 26 G HA3 -0.233 3.727 3.960 0.000 0.000 0.227 26 G C 0.300 175.311 174.900 0.184 0.000 0.986 26 G CA 0.088 45.260 45.100 0.121 0.000 0.651 26 G HN 0.230 nan 8.290 nan 0.000 0.523 27 S N 0.724 116.513 115.700 0.149 0.000 2.579 27 S HA 0.541 5.011 4.470 0.000 0.000 0.275 27 S C 0.578 175.182 174.600 0.006 0.000 1.345 27 S CA 0.724 59.008 58.200 0.139 0.000 1.031 27 S CB 0.943 64.308 63.200 0.276 0.000 0.892 27 S HN 0.459 nan 8.310 nan 0.000 0.529 28 T N 3.652 118.114 114.554 -0.154 0.000 2.758 28 T HA 0.397 4.747 4.350 0.000 0.000 0.285 28 T C -0.891 173.514 174.700 -0.493 0.000 0.981 28 T CA -0.277 61.589 62.100 -0.391 0.000 0.965 28 T CB 0.189 68.930 68.868 -0.212 0.000 0.927 28 T HN 0.418 nan 8.240 nan 0.000 0.448 29 F N 5.320 124.908 119.950 -0.604 0.000 2.366 29 F HA 0.577 5.104 4.527 -0.000 0.000 0.366 29 F C -1.049 174.539 175.800 -0.353 0.000 1.096 29 F CA -1.968 55.683 58.000 -0.582 0.000 1.060 29 F CB 0.203 38.915 39.000 -0.480 0.000 1.282 29 F HN 0.448 nan 8.300 nan 0.000 0.450 30 I N 7.698 127.933 120.570 -0.558 0.000 2.330 30 I HA 0.435 4.605 4.170 0.000 0.000 0.286 30 I C -0.785 174.967 176.117 -0.608 0.000 1.025 30 I CA -0.883 60.101 61.300 -0.527 0.000 1.197 30 I CB 1.306 39.133 38.000 -0.289 0.000 1.358 30 I HN 0.384 nan 8.210 nan 0.000 0.467 31 V N 5.274 124.740 119.914 -0.747 0.000 3.078 31 V HA 0.592 4.712 4.120 0.000 0.000 0.311 31 V C -0.520 175.346 176.094 -0.380 0.000 1.138 31 V CA -0.061 61.878 62.300 -0.601 0.000 1.007 31 V CB 2.848 34.135 31.823 -0.892 0.000 1.045 31 V HN 0.696 nan 8.190 nan 0.000 0.432 32 T N 4.697 119.089 114.554 -0.269 0.000 2.786 32 T HA 0.652 5.002 4.350 0.000 0.000 0.283 32 T C -0.161 174.418 174.700 -0.202 0.000 0.992 32 T CA 0.187 62.166 62.100 -0.201 0.000 0.954 32 T CB 1.292 70.079 68.868 -0.135 0.000 0.934 32 T HN 1.160 nan 8.240 nan 0.000 0.440 33 A N 3.282 125.947 122.820 -0.258 0.000 2.457 33 A HA 0.615 4.935 4.320 0.000 0.000 0.298 33 A C 1.075 178.567 177.584 -0.153 0.000 1.288 33 A CA -0.530 51.280 52.037 -0.379 0.000 0.956 33 A CB -0.471 18.169 19.000 -0.600 0.000 1.135 33 A HN 0.950 nan 8.150 nan 0.000 0.535 34 G N 0.734 109.550 108.800 0.027 0.000 2.664 34 G HA2 0.407 4.367 3.960 0.000 0.000 0.242 34 G HA3 0.407 4.367 3.960 0.000 0.000 0.242 34 G C 1.085 176.126 174.900 0.234 0.000 1.225 34 G CA 0.109 45.291 45.100 0.135 0.000 0.849 34 G HN 1.206 nan 8.290 nan 0.000 0.581 35 A N 0.235 123.131 122.820 0.126 0.000 1.930 35 A HA 0.027 4.347 4.320 0.000 0.000 0.215 35 A C 1.968 179.589 177.584 0.063 0.000 1.176 35 A CA 1.907 54.002 52.037 0.097 0.000 0.632 35 A CB -0.253 18.777 19.000 0.051 0.000 0.819 35 A HN 0.622 nan 8.150 nan 0.000 0.445 36 D N -1.215 119.216 120.400 0.052 0.000 2.224 36 D HA 0.240 4.880 4.640 0.000 0.000 0.205 36 D C 1.179 177.453 176.300 -0.042 0.000 0.965 36 D CA 1.029 55.035 54.000 0.010 0.000 0.852 36 D CB -0.569 40.245 40.800 0.024 0.000 0.947 36 D HN 0.902 nan 8.370 nan 0.000 0.494 37 G N -0.525 108.271 108.800 -0.007 0.000 2.455 37 G HA2 0.235 4.195 3.960 0.000 0.000 0.169 37 G HA3 0.235 4.195 3.960 0.000 0.000 0.169 37 G C -0.181 174.785 174.900 0.111 0.000 1.074 37 G CA -0.235 44.718 45.100 -0.244 0.000 0.796 37 G HN 0.731 nan 8.290 nan 0.000 0.489 38 A N 0.078 123.062 122.820 0.273 0.000 2.365 38 A HA 0.922 5.242 4.320 0.000 0.000 0.318 38 A C -0.217 177.481 177.584 0.191 0.000 1.091 38 A CA -0.675 51.479 52.037 0.195 0.000 0.763 38 A CB 1.365 20.429 19.000 0.105 0.000 1.248 38 A HN 0.847 nan 8.150 nan 0.000 0.442 39 L N 1.621 122.933 121.223 0.149 0.000 2.307 39 L HA 0.698 5.038 4.340 0.000 0.000 0.284 39 L C -0.209 176.681 176.870 0.034 0.000 1.023 39 L CA -0.205 54.668 54.840 0.054 0.000 0.810 39 L CB 2.245 44.361 42.059 0.094 0.000 1.231 39 L HN 0.752 nan 8.230 nan 0.000 0.423 40 T N 1.289 115.822 114.554 -0.036 0.000 2.933 40 T HA 0.833 5.183 4.350 0.000 0.000 0.305 40 T C -0.117 174.529 174.700 -0.089 0.000 1.092 40 T CA -0.406 61.677 62.100 -0.028 0.000 1.008 40 T CB 2.249 71.108 68.868 -0.015 0.000 1.102 40 T HN 0.952 nan 8.240 nan 0.000 0.469 41 G N 1.118 109.882 108.800 -0.060 0.000 2.404 41 G HA2 0.531 4.491 3.960 0.000 0.000 0.253 41 G HA3 0.531 4.491 3.960 0.000 0.000 0.253 41 G C -0.883 174.001 174.900 -0.026 0.000 1.253 41 G CA 0.095 45.137 45.100 -0.097 0.000 0.917 41 G HN 1.100 nan 8.290 nan 0.000 0.480 42 T N -2.708 111.825 114.554 -0.036 0.000 2.901 42 T HA 0.735 5.086 4.350 0.000 0.000 0.293 42 T C -1.762 173.024 174.700 0.144 0.000 1.084 42 T CA -0.669 61.474 62.100 0.073 0.000 1.008 42 T CB 2.481 71.381 68.868 0.054 0.000 1.170 42 T HN 1.365 nan 8.240 nan 0.000 0.509 43 Y N 0.109 120.506 120.300 0.162 0.000 2.457 43 Y HA 0.616 5.166 4.550 -0.000 0.000 0.343 43 Y C -0.742 175.385 175.900 0.378 0.000 0.994 43 Y CA -1.016 57.222 58.100 0.231 0.000 1.031 43 Y CB 2.218 40.791 38.460 0.188 0.000 1.246 43 Y HN 0.956 nan 8.280 nan 0.000 0.449 44 E N 3.630 124.063 120.200 0.389 0.000 2.235 44 E HA 0.362 4.712 4.350 0.000 0.000 0.252 44 E C -1.295 175.596 176.600 0.486 0.000 0.886 44 E CA -0.403 56.266 56.400 0.450 0.000 0.767 44 E CB 1.145 30.966 29.700 0.200 0.000 1.205 44 E HN 0.543 nan 8.360 nan 0.000 0.421 45 S N 2.573 118.632 115.700 0.598 0.000 2.584 45 S HA 0.464 4.935 4.470 0.000 0.000 0.273 45 S C 0.687 175.392 174.600 0.176 0.000 1.311 45 S CA 0.186 58.627 58.200 0.402 0.000 1.034 45 S CB 1.372 64.600 63.200 0.046 0.000 0.939 45 S HN 0.624 nan 8.310 nan 0.000 0.513 46 A N 3.168 126.069 122.820 0.135 0.000 2.267 46 A HA 0.480 4.800 4.320 0.000 0.000 0.213 46 A C 0.410 178.001 177.584 0.013 0.000 1.192 46 A CA 0.486 52.567 52.037 0.074 0.000 0.851 46 A CB -0.306 18.746 19.000 0.087 0.000 0.881 46 A HN 1.355 nan 8.150 nan 0.000 0.494 47 V N -5.655 114.237 119.914 -0.037 0.000 3.120 47 V HA 0.876 4.996 4.120 0.000 0.000 0.303 47 V C 0.058 176.037 176.094 -0.192 0.000 1.238 47 V CA -0.243 62.007 62.300 -0.084 0.000 1.008 47 V CB 0.947 32.739 31.823 -0.051 0.000 1.064 47 V HN 1.893 nan 8.190 nan 0.000 0.434 48 G N 2.501 111.192 108.800 -0.181 0.000 2.472 48 G HA2 -0.115 3.845 3.960 0.000 0.000 0.205 48 G HA3 -0.115 3.845 3.960 0.000 0.000 0.205 48 G C -0.530 174.228 174.900 -0.237 0.000 1.270 48 G CA 0.181 45.129 45.100 -0.254 0.000 0.974 48 G HN 1.797 nan 8.290 nan 0.000 0.542 49 N N 1.155 119.683 118.700 -0.287 0.000 3.271 49 N HA 0.618 5.358 4.740 0.000 0.000 0.303 49 N C 0.119 175.515 175.510 -0.189 0.000 1.415 49 N CA 0.856 53.798 53.050 -0.179 0.000 1.159 49 N CB 0.128 38.549 38.487 -0.110 0.000 1.432 49 N HN 1.102 nan 8.380 nan 0.000 0.521 50 A N 0.962 123.661 122.820 -0.202 0.000 2.330 50 A HA 0.585 4.905 4.320 0.000 0.000 0.327 50 A C -0.521 177.165 177.584 0.171 0.000 1.155 50 A CA -0.653 51.355 52.037 -0.049 0.000 0.803 50 A CB 0.843 19.622 19.000 -0.367 0.000 1.208 50 A HN 0.508 nan 8.150 nan 0.000 0.477 51 E N 2.026 122.449 120.200 0.370 0.000 2.255 51 E HA 0.516 4.866 4.350 0.000 0.000 0.256 51 E C -0.176 176.469 176.600 0.075 0.000 0.887 51 E CA 0.110 56.581 56.400 0.119 0.000 0.782 51 E CB 1.065 30.775 29.700 0.018 0.000 1.214 51 E HN 1.265 nan 8.360 nan 0.000 0.417 52 S N 2.843 118.568 115.700 0.042 0.000 3.633 52 S HA -0.225 4.245 4.470 0.000 0.000 0.637 52 S C -0.341 174.378 174.600 0.199 0.000 2.289 52 S CA 0.396 58.626 58.200 0.049 0.000 2.476 52 S CB -0.116 63.047 63.200 -0.061 0.000 0.330 52 S HN 0.704 nan 8.310 nan 0.000 1.787 53 R N 0.331 120.922 120.500 0.152 0.000 2.594 53 R HA 0.470 4.810 4.340 0.000 0.000 0.272 53 R C -0.817 175.547 176.300 0.106 0.000 1.074 53 R CA 0.277 56.509 56.100 0.221 0.000 1.105 53 R CB 0.182 30.564 30.300 0.136 0.000 1.008 53 R HN 0.455 nan 8.270 nan 0.000 0.472 54 Y N -0.309 120.149 120.300 0.263 0.000 2.536 54 Y HA 0.278 4.828 4.550 -0.000 0.000 0.347 54 Y C 0.214 176.185 175.900 0.119 0.000 1.000 54 Y CA -1.040 57.178 58.100 0.197 0.000 1.051 54 Y CB 1.323 39.907 38.460 0.206 0.000 1.259 54 Y HN 0.192 nan 8.280 nan 0.000 0.468 55 V N 3.320 123.357 119.914 0.204 0.000 3.185 55 V HA 0.308 4.428 4.120 0.000 0.000 0.305 55 V C -0.430 175.738 176.094 0.124 0.000 1.090 55 V CA -0.237 62.138 62.300 0.124 0.000 1.107 55 V CB 0.961 32.831 31.823 0.078 0.000 1.061 55 V HN 0.570 nan 8.190 nan 0.000 0.480 56 L N 1.358 122.648 121.223 0.112 0.000 2.505 56 L HA 0.878 5.218 4.340 0.000 0.000 0.259 56 L C -0.839 176.113 176.870 0.136 0.000 0.952 56 L CA -0.121 54.809 54.840 0.150 0.000 0.840 56 L CB 2.103 44.290 42.059 0.212 0.000 1.358 56 L HN 0.644 nan 8.230 nan 0.000 0.409 57 T N 1.745 116.403 114.554 0.174 0.000 2.993 57 T HA 0.915 5.265 4.350 0.000 0.000 0.312 57 T C -0.543 174.282 174.700 0.208 0.000 1.115 57 T CA 0.248 62.440 62.100 0.154 0.000 1.027 57 T CB 1.210 70.137 68.868 0.097 0.000 1.116 57 T HN 1.434 nan 8.240 nan 0.000 0.464 58 G N 2.981 111.907 108.800 0.210 0.000 2.682 58 G HA2 0.714 4.674 3.960 0.000 0.000 0.303 58 G HA3 0.714 4.674 3.960 0.000 0.000 0.303 58 G C -1.882 173.138 174.900 0.200 0.000 1.341 58 G CA -0.798 44.440 45.100 0.231 0.000 0.784 58 G HN 0.686 nan 8.290 nan 0.000 0.497 59 R N -0.868 119.754 120.500 0.203 0.000 2.750 59 R HA 0.606 4.947 4.340 0.000 0.000 0.281 59 R C -1.481 174.973 176.300 0.257 0.000 0.972 59 R CA -0.657 55.555 56.100 0.187 0.000 0.912 59 R CB 1.759 32.115 30.300 0.093 0.000 1.187 59 R HN 0.809 nan 8.270 nan 0.000 0.464 60 Y N -2.110 118.224 120.300 0.056 0.000 2.609 60 Y HA 0.435 4.985 4.550 -0.000 0.000 0.342 60 Y C -0.696 175.229 175.900 0.041 0.000 1.058 60 Y CA -1.581 56.551 58.100 0.053 0.000 1.055 60 Y CB 1.099 39.580 38.460 0.035 0.000 1.292 60 Y HN 0.382 nan 8.280 nan 0.000 0.476 61 D N 1.272 121.664 120.400 -0.013 0.000 2.344 61 D HA 0.115 4.755 4.640 0.000 0.000 0.253 61 D C 0.603 176.751 176.300 -0.253 0.000 1.255 61 D CA 0.587 54.517 54.000 -0.116 0.000 0.894 61 D CB 1.439 42.261 40.800 0.036 0.000 1.067 61 D HN 0.718 nan 8.370 nan 0.000 0.492 62 S N 2.444 117.866 115.700 -0.462 0.000 2.399 62 S HA -0.019 4.451 4.470 0.000 0.000 0.231 62 S C 0.759 175.321 174.600 -0.065 0.000 1.022 62 S CA 0.903 58.891 58.200 -0.355 0.000 0.983 62 S CB 0.129 63.147 63.200 -0.303 0.000 0.803 62 S HN 0.626 nan 8.310 nan 0.000 0.480 63 A N 2.325 125.118 122.820 -0.044 0.000 2.893 63 A HA 0.522 4.842 4.320 0.000 0.000 0.333 63 A C -2.586 175.014 177.584 0.027 0.000 1.152 63 A CA -1.388 50.654 52.037 0.008 0.000 0.782 63 A CB 0.549 19.547 19.000 -0.004 0.000 1.108 63 A HN 0.227 nan 8.150 nan 0.000 0.469 64 P HA 0.369 nan 4.420 nan 0.000 0.273 64 P C 0.442 177.776 177.300 0.057 0.000 1.250 64 P CA -0.047 63.097 63.100 0.074 0.000 0.793 64 P CB 0.759 32.533 31.700 0.124 0.000 1.011 65 A N 0.833 123.684 122.820 0.051 0.000 2.547 65 A HA 0.164 4.484 4.320 0.000 0.000 0.233 65 A C 1.533 179.143 177.584 0.043 0.000 1.067 65 A CA 0.761 52.822 52.037 0.039 0.000 0.763 65 A CB -0.769 18.251 19.000 0.034 0.000 1.007 65 A HN 0.681 nan 8.150 nan 0.000 0.506 66 T N -1.386 113.188 114.554 0.034 0.000 3.081 66 T HA -0.012 4.338 4.350 0.000 0.000 0.255 66 T C 1.092 175.809 174.700 0.029 0.000 1.113 66 T CA 0.876 62.995 62.100 0.033 0.000 1.082 66 T CB -0.149 68.735 68.868 0.027 0.000 0.939 66 T HN 0.709 nan 8.240 nan 0.000 0.506 67 D N 2.420 122.836 120.400 0.026 0.000 1.706 67 D HA 0.031 4.671 4.640 0.000 0.000 0.299 67 D C 1.777 178.090 176.300 0.021 0.000 1.173 67 D CA 1.763 55.776 54.000 0.021 0.000 1.020 67 D CB -0.418 40.394 40.800 0.019 0.000 1.690 67 D HN 0.455 nan 8.370 nan 0.000 0.585 68 G N -0.827 107.984 108.800 0.019 0.000 3.430 68 G HA2 0.142 4.102 3.960 0.000 0.000 0.222 68 G HA3 0.142 4.102 3.960 0.000 0.000 0.222 68 G C 0.119 175.027 174.900 0.014 0.000 1.102 68 G CA 0.125 45.233 45.100 0.015 0.000 0.927 68 G HN 0.347 nan 8.290 nan 0.000 0.597 69 S N 0.492 116.205 115.700 0.021 0.000 2.549 69 S HA 0.411 4.881 4.470 0.000 0.000 0.278 69 S C 1.078 175.696 174.600 0.030 0.000 1.344 69 S CA 0.416 58.631 58.200 0.025 0.000 1.025 69 S CB 0.901 64.120 63.200 0.031 0.000 0.851 69 S HN 0.553 nan 8.310 nan 0.000 0.530 70 G N 0.493 109.312 108.800 0.032 0.000 2.557 70 G HA2 0.485 4.445 3.960 0.000 0.000 0.292 70 G HA3 0.485 4.445 3.960 0.000 0.000 0.292 70 G C -0.719 174.244 174.900 0.105 0.000 1.237 70 G CA -0.676 44.447 45.100 0.039 0.000 0.978 70 G HN 0.601 nan 8.290 nan 0.000 0.498 71 T N 0.801 115.470 114.554 0.191 0.000 2.744 71 T HA 0.555 4.905 4.350 0.000 0.000 0.291 71 T C 0.626 175.452 174.700 0.209 0.000 0.957 71 T CA -0.044 62.196 62.100 0.234 0.000 1.002 71 T CB 1.182 70.262 68.868 0.354 0.000 0.919 71 T HN 0.797 nan 8.240 nan 0.000 0.468 72 A N 3.652 126.564 122.820 0.153 0.000 2.386 72 A HA 0.735 5.055 4.320 0.000 0.000 0.248 72 A C -0.092 177.595 177.584 0.170 0.000 1.082 72 A CA -0.326 51.791 52.037 0.133 0.000 0.789 72 A CB -0.145 18.908 19.000 0.087 0.000 1.025 72 A HN 0.855 nan 8.150 nan 0.000 0.490 73 L N -2.256 119.064 121.223 0.161 0.000 2.995 73 L HA 1.000 5.340 4.340 0.000 0.000 0.281 73 L C -0.151 176.815 176.870 0.161 0.000 1.010 73 L CA -0.078 54.885 54.840 0.205 0.000 1.019 73 L CB 0.497 42.716 42.059 0.267 0.000 1.601 73 L HN 1.897 nan 8.230 nan 0.000 0.360 74 G N -1.524 107.416 108.800 0.234 0.000 2.238 74 G HA2 0.484 4.444 3.960 0.000 0.000 0.276 74 G HA3 0.484 4.444 3.960 0.000 0.000 0.276 74 G C -1.960 173.066 174.900 0.209 0.000 1.744 74 G CA -0.207 44.933 45.100 0.067 0.000 0.912 74 G HN 1.573 nan 8.290 nan 0.000 0.744 75 W N 0.145 121.496 121.300 0.086 0.000 3.021 75 W HA 0.881 5.541 4.660 -0.000 0.000 0.337 75 W C -0.471 176.148 176.519 0.167 0.000 1.171 75 W CA -1.327 56.075 57.345 0.094 0.000 1.060 75 W CB 1.390 30.875 29.460 0.043 0.000 1.472 75 W HN 0.562 nan 8.180 nan 0.000 0.594 76 T N 1.707 116.418 114.554 0.263 0.000 2.881 76 T HA 0.448 4.798 4.350 0.000 0.000 0.291 76 T C -1.390 173.371 174.700 0.101 0.000 0.990 76 T CA -0.529 61.629 62.100 0.097 0.000 0.976 76 T CB 1.346 70.224 68.868 0.017 0.000 0.970 76 T HN 0.375 nan 8.240 nan 0.000 0.438 77 V N 2.917 122.812 119.914 -0.032 0.000 2.370 77 V HA 0.714 4.834 4.120 0.000 0.000 0.283 77 V C 0.269 175.979 176.094 -0.641 0.000 1.023 77 V CA -0.867 61.214 62.300 -0.365 0.000 0.857 77 V CB 1.295 32.631 31.823 -0.812 0.000 0.985 77 V HN 1.058 nan 8.190 nan 0.000 0.443 78 A N 4.712 127.295 122.820 -0.395 0.000 2.252 78 A HA 0.461 4.781 4.320 0.000 0.000 0.309 78 A C -0.313 177.133 177.584 -0.229 0.000 1.285 78 A CA -0.518 51.359 52.037 -0.268 0.000 0.900 78 A CB 0.006 18.959 19.000 -0.078 0.000 1.157 78 A HN 0.958 nan 8.150 nan 0.000 0.536 79 W N 2.893 124.160 121.300 -0.056 0.000 1.216 79 W HA 0.230 4.891 4.660 0.001 0.000 0.512 79 W C 0.876 177.494 176.519 0.166 0.000 0.575 79 W CA 0.202 57.481 57.345 -0.110 0.000 2.574 79 W CB -0.052 29.252 29.460 -0.260 0.000 1.070 79 W HN 0.626 nan 8.180 nan 0.000 0.266 80 K N 2.643 123.339 120.400 0.494 0.000 2.482 80 K HA 0.260 4.580 4.320 0.000 0.000 0.251 80 K C -0.424 176.316 176.600 0.233 0.000 0.936 80 K CA -0.557 55.922 56.287 0.320 0.000 0.791 80 K CB 0.983 33.557 32.500 0.124 0.000 1.213 80 K HN 0.176 nan 8.250 nan 0.000 0.428 81 N N 1.513 120.244 118.700 0.052 0.000 3.633 81 N HA 0.191 4.931 4.740 0.000 0.000 0.344 81 N C -0.310 175.104 175.510 -0.160 0.000 1.627 81 N CA -0.610 52.362 53.050 -0.130 0.000 0.754 81 N CB -0.017 38.235 38.487 -0.393 0.000 2.450 81 N HN 0.412 nan 8.380 nan 0.000 0.592 82 N N -1.376 117.132 118.700 -0.321 0.000 2.422 82 N HA 0.090 4.830 4.740 0.000 0.000 0.181 82 N C 0.310 175.549 175.510 -0.451 0.000 1.080 82 N CA 0.681 53.480 53.050 -0.418 0.000 0.893 82 N CB 0.018 38.168 38.487 -0.562 0.000 0.973 82 N HN 0.449 nan 8.380 nan 0.000 0.456 83 Y N 0.227 120.489 120.300 -0.063 0.000 2.479 83 Y HA 0.308 4.858 4.550 0.000 0.000 0.283 83 Y C 0.621 176.523 175.900 0.002 0.000 1.109 83 Y CA 0.139 58.221 58.100 -0.030 0.000 1.239 83 Y CB 0.551 38.990 38.460 -0.035 0.000 1.108 83 Y HN -0.222 nan 8.280 nan 0.000 0.548 84 R N -0.186 120.415 120.500 0.168 0.000 2.692 84 R HA 0.313 4.653 4.340 0.000 0.000 0.269 84 R C -1.656 174.732 176.300 0.147 0.000 1.030 84 R CA -0.874 55.317 56.100 0.151 0.000 0.882 84 R CB 1.232 31.654 30.300 0.203 0.000 1.250 84 R HN -0.174 nan 8.270 nan 0.000 0.465 85 N N 0.812 119.528 118.700 0.028 0.000 2.609 85 N HA 0.223 4.963 4.740 0.000 0.000 0.268 85 N C -0.617 174.767 175.510 -0.210 0.000 1.106 85 N CA -0.202 52.782 53.050 -0.110 0.000 0.823 85 N CB 1.916 40.201 38.487 -0.337 0.000 1.263 85 N HN 0.779 nan 8.380 nan 0.000 0.533 86 A N 2.188 125.003 122.820 -0.009 0.000 2.252 86 A HA 0.029 4.349 4.320 0.000 0.000 0.207 86 A C 0.195 177.829 177.584 0.084 0.000 1.194 86 A CA 0.131 52.169 52.037 0.002 0.000 0.809 86 A CB -0.694 18.275 19.000 -0.053 0.000 0.814 86 A HN 0.794 nan 8.150 nan 0.000 0.482 87 H N 0.281 119.415 119.070 0.107 0.000 2.604 87 H HA -0.146 4.410 4.556 -0.000 0.000 0.324 87 H C -0.171 175.198 175.328 0.069 0.000 1.068 87 H CA 1.026 57.120 56.048 0.076 0.000 1.091 87 H CB -1.914 27.873 29.762 0.042 0.000 1.611 87 H HN 0.885 nan 8.280 nan 0.000 0.387 88 S N -1.749 114.062 115.700 0.185 0.000 2.675 88 S HA 0.699 5.170 4.470 0.000 0.000 0.297 88 S C -0.676 174.009 174.600 0.140 0.000 1.035 88 S CA -0.569 57.719 58.200 0.147 0.000 0.852 88 S CB 1.778 65.060 63.200 0.137 0.000 1.051 88 S HN 0.842 nan 8.310 nan 0.000 0.451 89 A N 1.431 124.256 122.820 0.008 0.000 2.337 89 A HA 0.942 5.262 4.320 0.000 0.000 0.331 89 A C -0.197 177.264 177.584 -0.205 0.000 1.137 89 A CA -0.832 51.108 52.037 -0.161 0.000 0.807 89 A CB 1.496 20.407 19.000 -0.149 0.000 1.250 89 A HN 0.944 nan 8.150 nan 0.000 0.468 90 T N 1.682 115.983 114.554 -0.422 0.000 2.824 90 T HA 0.618 4.968 4.350 0.000 0.000 0.282 90 T C -0.266 174.020 174.700 -0.689 0.000 0.993 90 T CA -0.249 61.485 62.100 -0.610 0.000 0.967 90 T CB 1.277 69.536 68.868 -1.015 0.000 0.960 90 T HN 0.917 nan 8.240 nan 0.000 0.441 91 T N 0.596 114.814 114.554 -0.559 0.000 2.792 91 T HA 0.564 4.914 4.350 0.000 0.000 0.280 91 T C -0.809 173.591 174.700 -0.501 0.000 0.990 91 T CA -0.843 61.012 62.100 -0.408 0.000 0.960 91 T CB 0.915 69.650 68.868 -0.222 0.000 0.939 91 T HN 0.550 nan 8.240 nan 0.000 0.439 92 W N 2.282 123.150 121.300 -0.720 0.000 2.391 92 W HA 0.544 5.204 4.660 -0.000 0.000 0.311 92 W C 0.214 176.317 176.519 -0.693 0.000 1.087 92 W CA -0.870 56.016 57.345 -0.765 0.000 1.209 92 W CB 2.021 30.565 29.460 -1.527 0.000 1.273 92 W HN 0.710 nan 8.180 nan 0.000 0.482 93 S N 2.460 118.069 115.700 -0.152 0.000 2.478 93 S HA 0.875 5.345 4.470 0.000 0.000 0.312 93 S C -0.191 174.398 174.600 -0.018 0.000 1.094 93 S CA -0.114 58.030 58.200 -0.094 0.000 1.081 93 S CB 1.234 64.396 63.200 -0.064 0.000 1.007 93 S HN 0.729 nan 8.310 nan 0.000 0.475 94 G N 2.934 111.745 108.800 0.019 0.000 2.489 94 G HA2 0.521 4.481 3.960 0.000 0.000 0.305 94 G HA3 0.521 4.481 3.960 0.000 0.000 0.305 94 G C -2.066 172.894 174.900 0.101 0.000 1.311 94 G CA -0.807 44.337 45.100 0.073 0.000 0.813 94 G HN 0.842 nan 8.290 nan 0.000 0.480 95 Q N -1.288 118.579 119.800 0.111 0.000 2.399 95 Q HA 0.715 5.055 4.340 0.000 0.000 0.276 95 Q C -1.609 174.485 176.000 0.156 0.000 1.098 95 Q CA -1.094 54.787 55.803 0.130 0.000 0.827 95 Q CB 2.815 31.609 28.738 0.094 0.000 1.386 95 Q HN 0.704 nan 8.270 nan 0.000 0.443 96 Y N 0.744 121.065 120.300 0.035 0.000 2.361 96 Y HA 0.638 5.188 4.550 0.000 0.000 0.332 96 Y C -1.573 174.359 175.900 0.054 0.000 1.101 96 Y CA -0.927 57.177 58.100 0.007 0.000 1.137 96 Y CB 1.693 40.142 38.460 -0.019 0.000 1.207 96 Y HN 0.504 nan 8.280 nan 0.000 0.463 97 V N 6.323 125.844 119.914 -0.654 0.000 2.524 97 V HA 0.540 4.660 4.120 0.000 0.000 0.297 97 V C 0.429 176.043 176.094 -0.799 0.000 1.035 97 V CA -0.440 61.533 62.300 -0.545 0.000 0.867 97 V CB 1.148 32.860 31.823 -0.186 0.000 1.004 97 V HN 1.114 nan 8.190 nan 0.000 0.426 98 G N 2.366 110.725 108.800 -0.735 0.000 2.553 98 G HA2 0.757 4.717 3.960 0.000 0.000 0.278 98 G HA3 0.757 4.717 3.960 0.000 0.000 0.278 98 G C 0.318 175.159 174.900 -0.098 0.000 1.349 98 G CA 0.337 45.239 45.100 -0.330 0.000 1.037 98 G HN 1.592 nan 8.290 nan 0.000 0.508 99 G N -2.405 106.400 108.800 0.007 0.000 2.293 99 G HA2 0.447 4.408 3.960 0.000 0.000 0.282 99 G HA3 0.447 4.408 3.960 0.000 0.000 0.282 99 G C 0.712 175.635 174.900 0.039 0.000 1.299 99 G CA 0.486 45.596 45.100 0.017 0.000 1.018 99 G HN 1.576 nan 8.290 nan 0.000 0.478 100 A N -0.794 122.045 122.820 0.031 0.000 2.072 100 A HA 0.499 4.819 4.320 0.000 0.000 0.216 100 A C 1.020 178.630 177.584 0.043 0.000 1.156 100 A CA 2.038 54.094 52.037 0.032 0.000 0.701 100 A CB -0.068 18.946 19.000 0.024 0.000 0.816 100 A HN 0.585 nan 8.150 nan 0.000 0.458 101 E N 0.087 120.318 120.200 0.052 0.000 3.303 101 E HA 0.484 4.834 4.350 0.000 0.000 0.215 101 E C -0.516 176.146 176.600 0.103 0.000 1.181 101 E CA -0.170 56.275 56.400 0.075 0.000 0.998 101 E CB 1.066 30.804 29.700 0.064 0.000 1.312 101 E HN 0.408 nan 8.360 nan 0.000 0.412 102 A N 2.937 125.840 122.820 0.139 0.000 2.522 102 A HA 0.298 4.618 4.320 0.000 0.000 0.256 102 A C 0.115 177.931 177.584 0.386 0.000 1.086 102 A CA 0.134 52.308 52.037 0.230 0.000 0.763 102 A CB 0.200 19.383 19.000 0.306 0.000 1.024 102 A HN 0.317 nan 8.150 nan 0.000 0.502 103 R N 1.617 122.304 120.500 0.312 0.000 2.888 103 R HA 0.667 5.007 4.340 0.000 0.000 0.264 103 R C -1.270 175.168 176.300 0.231 0.000 1.045 103 R CA -0.766 55.544 56.100 0.350 0.000 0.962 103 R CB 1.802 32.232 30.300 0.216 0.000 1.210 103 R HN 0.638 nan 8.270 nan 0.000 0.479 104 I N 2.496 123.177 120.570 0.185 0.000 2.542 104 I HA 0.192 4.362 4.170 0.000 0.000 0.278 104 I C -0.871 175.379 176.117 0.222 0.000 1.069 104 I CA -0.618 60.719 61.300 0.061 0.000 1.100 104 I CB 1.502 39.315 38.000 -0.310 0.000 1.204 104 I HN 0.276 nan 8.210 nan 0.000 0.470 105 N N 5.021 123.837 118.700 0.193 0.000 2.444 105 N HA 0.460 5.200 4.740 0.000 0.000 0.271 105 N C -0.089 175.551 175.510 0.218 0.000 1.069 105 N CA 0.032 53.216 53.050 0.224 0.000 0.965 105 N CB 2.004 40.579 38.487 0.147 0.000 1.092 105 N HN 0.590 nan 8.380 nan 0.000 0.476 106 T N -1.147 113.586 114.554 0.298 0.000 2.754 106 T HA 0.500 4.850 4.350 0.000 0.000 0.296 106 T C -0.970 173.895 174.700 0.275 0.000 1.205 106 T CA -0.877 61.379 62.100 0.261 0.000 1.009 106 T CB 2.260 71.306 68.868 0.296 0.000 1.368 106 T HN 0.312 nan 8.240 nan 0.000 0.509 107 Q N -0.020 119.887 119.800 0.177 0.000 2.456 107 Q HA 0.530 4.870 4.340 0.000 0.000 0.284 107 Q C -1.443 174.559 176.000 0.003 0.000 1.061 107 Q CA -0.943 54.873 55.803 0.023 0.000 0.799 107 Q CB 3.082 31.790 28.738 -0.051 0.000 1.445 107 Q HN 0.930 nan 8.270 nan 0.000 0.411 108 W N 0.585 121.786 121.300 -0.166 0.000 3.075 108 W HA 0.719 5.379 4.660 -0.000 0.000 0.334 108 W C -2.140 174.164 176.519 -0.358 0.000 1.243 108 W CA -0.975 56.108 57.345 -0.436 0.000 1.170 108 W CB 0.841 29.755 29.460 -0.910 0.000 1.452 108 W HN 0.441 nan 8.180 nan 0.000 0.572 109 L N 3.389 124.656 121.223 0.075 0.000 2.372 109 L HA 0.300 4.640 4.340 0.000 0.000 0.274 109 L C -0.506 176.412 176.870 0.081 0.000 0.988 109 L CA -1.015 53.875 54.840 0.084 0.000 0.833 109 L CB 1.892 43.919 42.059 -0.053 0.000 1.236 109 L HN 0.236 nan 8.230 nan 0.000 0.410 110 L N 3.809 125.167 121.223 0.224 0.000 2.352 110 L HA 0.333 4.673 4.340 0.000 0.000 0.272 110 L C 0.043 176.932 176.870 0.031 0.000 1.109 110 L CA 0.365 55.250 54.840 0.074 0.000 0.952 110 L CB 0.450 42.591 42.059 0.138 0.000 1.314 110 L HN 0.559 nan 8.230 nan 0.000 0.427 111 T N 1.910 116.459 114.554 -0.009 0.000 2.856 111 T HA 0.420 4.771 4.350 0.000 0.000 0.292 111 T C 0.338 175.038 174.700 -0.000 0.000 0.980 111 T CA -0.221 61.872 62.100 -0.012 0.000 1.091 111 T CB 1.014 69.868 68.868 -0.024 0.000 0.936 111 T HN 0.512 nan 8.240 nan 0.000 0.503 112 S N 1.436 117.130 115.700 -0.011 0.000 2.482 112 S HA 0.619 5.089 4.470 0.000 0.000 0.303 112 S C 0.672 175.266 174.600 -0.010 0.000 1.091 112 S CA -0.939 57.261 58.200 0.000 0.000 1.057 112 S CB 1.558 64.745 63.200 -0.021 0.000 1.031 112 S HN 0.924 nan 8.310 nan 0.000 0.485 113 G N 1.971 110.779 108.800 0.013 0.000 2.380 113 G HA2 0.458 4.418 3.960 0.000 0.000 0.242 113 G HA3 0.458 4.418 3.960 0.000 0.000 0.242 113 G C 0.118 174.995 174.900 -0.039 0.000 1.298 113 G CA 0.037 45.130 45.100 -0.011 0.000 0.878 113 G HN 0.784 nan 8.290 nan 0.000 0.542 114 T N -1.801 112.724 114.554 -0.048 0.000 2.711 114 T HA 0.664 5.014 4.350 0.000 0.000 0.302 114 T C -0.026 174.646 174.700 -0.047 0.000 1.373 114 T CA -0.215 61.848 62.100 -0.062 0.000 1.000 114 T CB 1.369 70.182 68.868 -0.092 0.000 1.483 114 T HN 0.986 nan 8.240 nan 0.000 0.499 115 T N -0.740 113.788 114.554 -0.043 0.000 2.845 115 T HA 0.398 4.749 4.350 0.000 0.000 0.288 115 T C 1.100 175.798 174.700 -0.004 0.000 0.980 115 T CA -0.486 61.601 62.100 -0.020 0.000 1.071 115 T CB 0.866 69.726 68.868 -0.013 0.000 0.941 115 T HN 0.732 nan 8.240 nan 0.000 0.487 116 E N 1.983 122.190 120.200 0.012 0.000 2.236 116 E HA -0.300 4.050 4.350 0.000 0.000 0.205 116 E C 2.160 178.807 176.600 0.079 0.000 1.028 116 E CA 1.500 57.922 56.400 0.037 0.000 0.827 116 E CB -0.419 29.302 29.700 0.034 0.000 0.735 116 E HN 0.899 nan 8.360 nan 0.000 0.470 117 A N 0.708 123.575 122.820 0.078 0.000 2.172 117 A HA -0.116 4.204 4.320 0.000 0.000 0.216 117 A C 1.246 178.951 177.584 0.201 0.000 1.154 117 A CA 1.236 53.358 52.037 0.142 0.000 0.701 117 A CB -0.082 18.980 19.000 0.104 0.000 0.789 117 A HN 0.174 nan 8.150 nan 0.000 0.465 118 N N -1.403 117.310 118.700 0.022 0.000 2.159 118 N HA 0.297 5.037 4.740 0.000 0.000 0.217 118 N C 1.364 176.654 175.510 -0.366 0.000 1.223 118 N CA 0.577 53.463 53.050 -0.274 0.000 0.896 118 N CB 0.089 38.429 38.487 -0.244 0.000 1.064 118 N HN 0.260 nan 8.380 nan 0.000 0.518 119 A N 1.770 124.542 122.820 -0.079 0.000 1.971 119 A HA -0.218 4.102 4.320 0.000 0.000 0.222 119 A C 1.812 179.388 177.584 -0.014 0.000 1.182 119 A CA 1.853 53.873 52.037 -0.029 0.000 0.649 119 A CB -1.098 17.934 19.000 0.054 0.000 0.818 119 A HN 0.673 nan 8.150 nan 0.000 0.458 120 W N 1.082 122.379 121.300 -0.006 0.000 2.335 120 W HA -0.171 4.489 4.660 0.000 0.000 0.311 120 W C 1.264 177.780 176.519 -0.006 0.000 1.213 120 W CA 1.386 58.727 57.345 -0.007 0.000 1.274 120 W CB -0.961 28.494 29.460 -0.007 0.000 1.148 120 W HN 0.504 nan 8.180 nan 0.000 0.498 121 K N 2.069 121.965 120.400 -0.840 0.000 2.708 121 K HA 0.191 4.511 4.320 0.000 0.000 0.219 121 K C 1.564 177.933 176.600 -0.385 0.000 1.068 121 K CA 0.759 56.642 56.287 -0.673 0.000 1.212 121 K CB -0.052 31.716 32.500 -1.221 0.000 0.978 121 K HN 0.068 nan 8.250 nan 0.000 0.475 122 S N 0.055 115.609 115.700 -0.243 0.000 2.387 122 S HA -0.062 4.408 4.470 0.000 0.000 0.226 122 S C 0.716 175.265 174.600 -0.084 0.000 1.026 122 S CA 0.488 58.599 58.200 -0.147 0.000 0.972 122 S CB -0.316 62.829 63.200 -0.093 0.000 0.814 122 S HN 0.319 nan 8.310 nan 0.000 0.477 123 T N 2.098 116.618 114.554 -0.056 0.000 2.829 123 T HA 0.540 4.890 4.350 0.000 0.000 0.282 123 T C -0.478 174.217 174.700 -0.008 0.000 0.990 123 T CA -0.586 61.500 62.100 -0.023 0.000 1.028 123 T CB 1.590 70.447 68.868 -0.018 0.000 0.951 123 T HN 0.280 nan 8.240 nan 0.000 0.460 124 R N 1.525 122.052 120.500 0.045 0.000 2.562 124 R HA 0.714 5.054 4.340 0.000 0.000 0.298 124 R C -1.223 175.122 176.300 0.075 0.000 0.961 124 R CA -0.621 55.529 56.100 0.084 0.000 0.881 124 R CB 1.457 31.854 30.300 0.162 0.000 1.159 124 R HN 0.480 nan 8.270 nan 0.000 0.450 125 V N 3.380 123.169 119.914 -0.208 0.000 2.715 125 V HA 0.977 5.097 4.120 0.000 0.000 0.310 125 V C -0.418 174.999 176.094 -1.128 0.000 1.054 125 V CA 0.097 62.021 62.300 -0.626 0.000 0.928 125 V CB 1.742 33.354 31.823 -0.352 0.000 1.007 125 V HN 0.960 nan 8.190 nan 0.000 0.437 126 G N 3.673 111.390 108.800 -1.805 0.000 2.490 126 G HA2 0.601 4.562 3.960 0.000 0.000 0.308 126 G HA3 0.601 4.562 3.960 0.000 0.000 0.308 126 G C -1.694 172.485 174.900 -1.202 0.000 1.286 126 G CA -0.137 44.066 45.100 -1.495 0.000 0.825 126 G HN 1.703 nan 8.290 nan 0.000 0.479 127 H N -1.020 117.792 119.070 -0.430 0.000 3.017 127 H HA 0.714 5.270 4.556 0.000 0.000 0.340 127 H C -1.968 173.547 175.328 0.313 0.000 1.014 127 H CA -0.938 55.078 56.048 -0.053 0.000 1.341 127 H CB 1.634 31.372 29.762 -0.041 0.000 1.739 127 H HN 0.284 nan 8.280 nan 0.000 0.506 128 D N 2.177 122.968 120.400 0.652 0.000 2.185 128 D HA 0.448 5.088 4.640 0.000 0.000 0.247 128 D C -0.352 176.281 176.300 0.556 0.000 1.027 128 D CA -0.419 53.944 54.000 0.605 0.000 0.861 128 D CB 1.970 43.281 40.800 0.852 0.000 1.202 128 D HN 0.630 nan 8.370 nan 0.000 0.453 129 T N 2.058 116.789 114.554 0.295 0.000 2.815 129 T HA 0.408 4.759 4.350 0.000 0.000 0.289 129 T C -0.644 174.178 174.700 0.202 0.000 1.000 129 T CA -0.513 61.787 62.100 0.333 0.000 0.958 129 T CB 0.089 69.101 68.868 0.240 0.000 0.944 129 T HN 0.042 nan 8.240 nan 0.000 0.442 130 F N 1.791 121.878 119.950 0.229 0.000 2.397 130 F HA 0.626 5.153 4.527 0.000 0.000 0.331 130 F C 1.138 177.206 175.800 0.446 0.000 1.090 130 F CA -0.748 57.434 58.000 0.303 0.000 1.065 130 F CB 1.428 40.549 39.000 0.202 0.000 1.184 130 F HN 0.324 nan 8.300 nan 0.000 0.499 131 T N 1.861 116.812 114.554 0.662 0.000 2.908 131 T HA 0.419 4.769 4.350 0.000 0.000 0.290 131 T C -0.532 174.473 174.700 0.508 0.000 1.034 131 T CA -0.955 61.477 62.100 0.553 0.000 1.010 131 T CB 2.407 71.455 68.868 0.299 0.000 1.068 131 T HN 0.441 nan 8.240 nan 0.000 0.481 132 K N 0.000 120.455 120.400 0.092 0.000 2.780 132 K HA 0.000 4.320 4.320 0.000 0.000 0.191 132 K CA 0.000 56.025 56.287 -0.436 0.000 0.838 132 K CB 0.000 31.830 32.500 -1.117 0.000 1.064 132 K HN 0.000 nan 8.250 nan 0.000 0.543