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 1srf_1_A DATA FIRST_RESID 15 DATA SEQUENCE AGITGTWYNQ LGSTFIVTAG ADGALTGTYE SAVGNAESRY VLTGRYDSAP DATA SEQUENCE AXXXSGTALG WTVAWKNNYR NAHSATTWSG QYVGGAEARI NTQWLLTSGT DATA SEQUENCE TEANAWKSTL VGHDTFTKV 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 0.000 177.528 177.584 -0.093 0.000 1.274 15 A CA 0.000 51.994 52.037 -0.071 0.000 0.836 15 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 16 G N 1.132 109.876 108.800 -0.093 0.000 2.777 16 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.217 16 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.217 16 G C 1.440 176.184 174.900 -0.259 0.000 1.295 16 G CA 1.823 46.853 45.100 -0.116 0.000 0.800 16 G HN 0.568 nan 8.290 nan 0.000 0.637 17 I N 0.918 121.159 120.570 -0.549 0.000 2.226 17 I HA -0.078 4.091 4.170 -0.001 0.000 0.245 17 I C 1.143 177.210 176.117 -0.085 0.000 1.100 17 I CA 0.550 61.623 61.300 -0.379 0.000 1.374 17 I CB -0.795 36.792 38.000 -0.689 0.000 1.057 17 I HN 0.034 nan 8.210 nan 0.000 0.413 18 T N 1.855 116.285 114.554 -0.207 0.000 2.902 18 T HA 0.411 4.760 4.350 -0.001 0.000 0.301 18 T C 0.306 174.910 174.700 -0.161 0.000 1.012 18 T CA 0.665 62.650 62.100 -0.191 0.000 1.151 18 T CB 0.663 69.419 68.868 -0.186 0.000 0.946 18 T HN 0.679 nan 8.240 nan 0.000 0.542 19 G N 2.434 111.113 108.800 -0.202 0.000 2.350 19 G HA2 0.315 4.275 3.960 -0.001 0.000 0.282 19 G HA3 0.315 4.275 3.960 -0.001 0.000 0.282 19 G C -1.025 173.674 174.900 -0.335 0.000 1.314 19 G CA -0.968 43.956 45.100 -0.292 0.000 0.915 19 G HN 0.678 nan 8.290 nan 0.000 0.499 20 T N 0.608 114.916 114.554 -0.411 0.000 2.794 20 T HA 0.657 5.007 4.350 -0.001 0.000 0.280 20 T C -1.091 173.329 174.700 -0.467 0.000 0.987 20 T CA 0.083 61.960 62.100 -0.371 0.000 0.993 20 T CB 1.027 69.728 68.868 -0.278 0.000 0.939 20 T HN 0.495 nan 8.240 nan 0.000 0.449 21 W N 1.376 122.451 121.300 -0.374 0.000 2.902 21 W HA 0.717 5.378 4.660 0.001 0.000 0.346 21 W C -1.211 175.168 176.519 -0.234 0.000 1.139 21 W CA -0.955 56.341 57.345 -0.082 0.000 1.139 21 W CB 1.109 30.669 29.460 0.167 0.000 1.439 21 W HN 0.541 nan 8.180 nan 0.000 0.558 22 Y N 1.409 122.050 120.300 0.569 0.000 2.534 22 Y HA 0.312 4.861 4.550 -0.001 0.000 0.345 22 Y C 0.264 176.343 175.900 0.297 0.000 1.031 22 Y CA -1.287 57.032 58.100 0.366 0.000 1.022 22 Y CB 1.656 40.223 38.460 0.178 0.000 1.292 22 Y HN 0.442 nan 8.280 nan 0.000 0.459 23 N N 0.372 119.197 118.700 0.208 0.000 2.563 23 N HA 0.114 4.854 4.740 -0.001 0.000 0.288 23 N C 0.709 176.225 175.510 0.012 0.000 1.246 23 N CA -0.733 52.192 53.050 -0.210 0.000 0.946 23 N CB 0.473 38.522 38.487 -0.730 0.000 1.213 23 N HN 0.639 nan 8.380 nan 0.000 0.578 24 Q N -0.118 119.669 119.800 -0.022 0.000 2.297 24 Q HA -0.072 4.268 4.340 -0.001 0.000 0.208 24 Q C 1.137 177.163 176.000 0.044 0.000 0.981 24 Q CA 1.448 57.269 55.803 0.031 0.000 0.876 24 Q CB -0.692 28.066 28.738 0.033 0.000 0.921 24 Q HN 0.753 nan 8.270 nan 0.000 0.446 25 L N -0.355 120.901 121.223 0.056 0.000 2.509 25 L HA 0.209 4.549 4.340 -0.001 0.000 0.222 25 L C 1.265 178.184 176.870 0.082 0.000 1.123 25 L CA 0.494 55.375 54.840 0.068 0.000 0.856 25 L CB -0.167 41.944 42.059 0.085 0.000 0.985 25 L HN 0.479 nan 8.230 nan 0.000 0.456 26 G N -0.512 108.354 108.800 0.109 0.000 2.157 26 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.239 26 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.239 26 G C 0.292 175.325 174.900 0.221 0.000 0.982 26 G CA 0.202 45.382 45.100 0.134 0.000 0.650 26 G HN 0.286 nan 8.290 nan 0.000 0.527 27 S N 0.517 116.344 115.700 0.211 0.000 2.579 27 S HA 0.550 5.020 4.470 -0.001 0.000 0.275 27 S C 0.522 175.197 174.600 0.125 0.000 1.345 27 S CA 0.638 58.931 58.200 0.156 0.000 1.031 27 S CB 1.231 64.554 63.200 0.204 0.000 0.892 27 S HN 0.471 nan 8.310 nan 0.000 0.529 28 T N 3.069 117.566 114.554 -0.095 0.000 2.797 28 T HA 0.489 4.838 4.350 -0.001 0.000 0.279 28 T C -1.014 173.443 174.700 -0.405 0.000 0.991 28 T CA -0.326 61.611 62.100 -0.271 0.000 0.979 28 T CB 0.477 69.267 68.868 -0.130 0.000 0.943 28 T HN 0.434 nan 8.240 nan 0.000 0.444 29 F N 4.376 124.015 119.950 -0.517 0.000 2.445 29 F HA 0.666 5.193 4.527 -0.000 0.000 0.348 29 F C -1.435 174.169 175.800 -0.326 0.000 1.125 29 F CA -1.881 55.833 58.000 -0.478 0.000 0.983 29 F CB 0.405 39.047 39.000 -0.596 0.000 1.198 29 F HN 0.428 nan 8.300 nan 0.000 0.436 30 I N 7.351 127.680 120.570 -0.402 0.000 2.355 30 I HA 0.515 4.685 4.170 -0.001 0.000 0.288 30 I C -0.901 174.872 176.117 -0.573 0.000 0.999 30 I CA -0.856 60.185 61.300 -0.430 0.000 1.163 30 I CB 1.635 39.493 38.000 -0.238 0.000 1.316 30 I HN 0.452 nan 8.210 nan 0.000 0.454 31 V N 5.349 124.853 119.914 -0.683 0.000 2.925 31 V HA 0.625 4.744 4.120 -0.001 0.000 0.311 31 V C -0.649 175.200 176.094 -0.409 0.000 1.104 31 V CA -0.058 61.840 62.300 -0.670 0.000 0.954 31 V CB 2.754 33.853 31.823 -1.207 0.000 1.022 31 V HN 0.736 nan 8.190 nan 0.000 0.427 32 T N 5.186 119.555 114.554 -0.308 0.000 2.812 32 T HA 0.710 5.060 4.350 -0.001 0.000 0.282 32 T C -0.319 174.254 174.700 -0.211 0.000 0.990 32 T CA -0.018 61.949 62.100 -0.222 0.000 0.960 32 T CB 1.442 70.223 68.868 -0.146 0.000 0.948 32 T HN 1.091 nan 8.240 nan 0.000 0.438 33 A N 2.789 125.460 122.820 -0.248 0.000 2.269 33 A HA 0.738 5.057 4.320 -0.001 0.000 0.302 33 A C 0.801 178.371 177.584 -0.023 0.000 1.266 33 A CA -0.572 51.304 52.037 -0.268 0.000 0.894 33 A CB 0.126 18.702 19.000 -0.705 0.000 1.147 33 A HN 0.947 nan 8.150 nan 0.000 0.537 34 G N 0.332 109.206 108.800 0.123 0.000 2.504 34 G HA2 0.483 4.443 3.960 -0.001 0.000 0.288 34 G HA3 0.483 4.443 3.960 -0.001 0.000 0.288 34 G C 0.983 175.989 174.900 0.176 0.000 1.182 34 G CA 0.084 45.247 45.100 0.106 0.000 0.894 34 G HN 1.244 nan 8.290 nan 0.000 0.521 35 A N 0.102 122.976 122.820 0.090 0.000 2.066 35 A HA 0.011 4.331 4.320 -0.001 0.000 0.218 35 A C 1.733 179.326 177.584 0.015 0.000 1.157 35 A CA 1.793 53.870 52.037 0.067 0.000 0.670 35 A CB -0.134 18.887 19.000 0.034 0.000 0.804 35 A HN 0.634 nan 8.150 nan 0.000 0.453 36 D N -1.887 118.517 120.400 0.007 0.000 2.325 36 D HA 0.252 4.891 4.640 -0.001 0.000 0.225 36 D C 1.076 177.322 176.300 -0.090 0.000 1.096 36 D CA 0.729 54.709 54.000 -0.034 0.000 0.844 36 D CB -0.582 40.210 40.800 -0.013 0.000 0.925 36 D HN 0.690 nan 8.370 nan 0.000 0.513 37 G N -0.330 108.376 108.800 -0.157 0.000 2.141 37 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.242 37 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.242 37 G C 0.432 175.309 174.900 -0.038 0.000 0.982 37 G CA 0.064 44.908 45.100 -0.426 0.000 0.662 37 G HN 0.811 nan 8.290 nan 0.000 0.527 38 A N 0.039 122.934 122.820 0.125 0.000 2.354 38 A HA 0.772 5.091 4.320 -0.001 0.000 0.269 38 A C 0.282 177.988 177.584 0.203 0.000 1.109 38 A CA -0.026 52.096 52.037 0.141 0.000 0.800 38 A CB 0.547 19.591 19.000 0.074 0.000 1.045 38 A HN 0.824 nan 8.150 nan 0.000 0.489 39 L N 2.197 123.505 121.223 0.143 0.000 2.341 39 L HA 0.699 5.039 4.340 -0.001 0.000 0.278 39 L C 0.230 177.100 176.870 0.000 0.000 1.005 39 L CA -0.416 54.448 54.840 0.040 0.000 0.818 39 L CB 2.282 44.371 42.059 0.049 0.000 1.259 39 L HN 0.931 nan 8.230 nan 0.000 0.418 40 T N -0.435 114.077 114.554 -0.069 0.000 2.923 40 T HA 0.903 5.252 4.350 -0.001 0.000 0.311 40 T C -0.372 174.249 174.700 -0.132 0.000 1.183 40 T CA -0.078 61.984 62.100 -0.063 0.000 1.020 40 T CB 2.537 71.383 68.868 -0.036 0.000 1.165 40 T HN 0.951 nan 8.240 nan 0.000 0.482 41 G N 1.061 109.799 108.800 -0.103 0.000 2.399 41 G HA2 0.577 4.537 3.960 -0.001 0.000 0.256 41 G HA3 0.577 4.537 3.960 -0.001 0.000 0.256 41 G C -0.769 174.102 174.900 -0.048 0.000 1.236 41 G CA 0.037 45.059 45.100 -0.130 0.000 0.914 41 G HN 1.838 nan 8.290 nan 0.000 0.482 42 T N -2.759 111.770 114.554 -0.040 0.000 2.900 42 T HA 0.665 5.015 4.350 -0.001 0.000 0.303 42 T C -1.774 173.012 174.700 0.143 0.000 1.142 42 T CA -0.566 61.575 62.100 0.067 0.000 1.007 42 T CB 2.421 71.314 68.868 0.041 0.000 1.156 42 T HN 1.159 nan 8.240 nan 0.000 0.490 43 Y N 0.692 121.068 120.300 0.126 0.000 2.341 43 Y HA 0.526 5.076 4.550 0.000 0.000 0.338 43 Y C -0.440 175.658 175.900 0.331 0.000 0.965 43 Y CA -0.726 57.496 58.100 0.203 0.000 1.108 43 Y CB 1.708 40.274 38.460 0.177 0.000 1.180 43 Y HN 0.765 nan 8.280 nan 0.000 0.458 44 E N 3.982 124.235 120.200 0.089 0.000 2.141 44 E HA 0.227 4.577 4.350 -0.001 0.000 0.259 44 E C -1.007 175.702 176.600 0.182 0.000 0.883 44 E CA -0.616 55.909 56.400 0.209 0.000 0.744 44 E CB 1.633 31.387 29.700 0.090 0.000 1.150 44 E HN 0.485 nan 8.360 nan 0.000 0.420 45 S N 1.779 117.750 115.700 0.451 0.000 2.586 45 S HA 0.406 4.876 4.470 -0.001 0.000 0.274 45 S C 0.785 175.507 174.600 0.203 0.000 1.281 45 S CA -0.090 58.344 58.200 0.390 0.000 1.035 45 S CB 1.310 64.746 63.200 0.393 0.000 0.962 45 S HN 0.593 nan 8.310 nan 0.000 0.512 46 A N 3.725 126.638 122.820 0.155 0.000 2.095 46 A HA 0.425 4.745 4.320 -0.001 0.000 0.212 46 A C 0.693 178.299 177.584 0.036 0.000 1.162 46 A CA 0.779 52.871 52.037 0.092 0.000 0.753 46 A CB -0.330 18.728 19.000 0.096 0.000 0.840 46 A HN 1.282 nan 8.150 nan 0.000 0.468 47 V N -5.414 114.497 119.914 -0.005 0.000 3.102 47 V HA 0.906 5.025 4.120 -0.001 0.000 0.312 47 V C 0.478 176.451 176.094 -0.202 0.000 1.135 47 V CA -0.263 61.989 62.300 -0.080 0.000 1.022 47 V CB 0.762 32.542 31.823 -0.071 0.000 1.056 47 V HN 1.802 nan 8.190 nan 0.000 0.436 48 G N 1.390 110.075 108.800 -0.191 0.000 2.513 48 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.227 48 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.227 48 G C -0.170 174.626 174.900 -0.173 0.000 1.176 48 G CA 0.254 45.203 45.100 -0.250 0.000 0.967 48 G HN 1.714 nan 8.290 nan 0.000 0.587 49 N N 1.334 119.912 118.700 -0.203 0.000 2.904 49 N HA 0.574 5.314 4.740 -0.001 0.000 0.257 49 N C -0.287 175.184 175.510 -0.065 0.000 1.363 49 N CA 0.472 53.463 53.050 -0.099 0.000 0.856 49 N CB 0.516 38.956 38.487 -0.079 0.000 1.166 49 N HN 1.306 nan 8.380 nan 0.000 0.499 50 A N 1.964 124.782 122.820 -0.004 0.000 2.498 50 A HA 0.633 4.953 4.320 -0.001 0.000 0.298 50 A C -1.122 176.605 177.584 0.239 0.000 1.075 50 A CA -0.625 51.534 52.037 0.203 0.000 0.714 50 A CB 1.645 20.757 19.000 0.187 0.000 1.299 50 A HN 0.650 nan 8.150 nan 0.000 0.407 51 E N 0.887 121.301 120.200 0.357 0.000 2.335 51 E HA 0.611 4.961 4.350 -0.001 0.000 0.280 51 E C -0.366 176.258 176.600 0.040 0.000 0.918 51 E CA -0.005 56.483 56.400 0.146 0.000 0.765 51 E CB 1.557 31.287 29.700 0.049 0.000 1.218 51 E HN 1.997 nan 8.360 nan 0.000 0.425 52 S N 0.992 116.686 115.700 -0.010 0.000 3.880 52 S HA -0.175 4.295 4.470 -0.001 0.000 0.639 52 S C -0.591 173.987 174.600 -0.037 0.000 1.856 52 S CA 0.422 58.571 58.200 -0.086 0.000 2.023 52 S CB -0.367 62.739 63.200 -0.156 0.000 0.328 52 S HN 0.874 nan 8.310 nan 0.000 1.793 53 R N 0.491 120.958 120.500 -0.054 0.000 2.532 53 R HA 0.678 5.018 4.340 -0.001 0.000 0.272 53 R C -1.091 175.119 176.300 -0.150 0.000 1.032 53 R CA -0.455 55.670 56.100 0.042 0.000 1.089 53 R CB 0.169 30.523 30.300 0.090 0.000 1.098 53 R HN 0.584 nan 8.270 nan 0.000 0.526 54 Y N -0.616 119.807 120.300 0.205 0.000 2.512 54 Y HA 0.281 4.831 4.550 -0.000 0.000 0.348 54 Y C 0.116 176.061 175.900 0.076 0.000 0.990 54 Y CA -1.197 56.985 58.100 0.137 0.000 1.033 54 Y CB 2.107 40.643 38.460 0.127 0.000 1.259 54 Y HN 0.236 nan 8.280 nan 0.000 0.461 55 V N 4.479 124.494 119.914 0.169 0.000 2.715 55 V HA 0.222 4.341 4.120 -0.001 0.000 0.299 55 V C -0.173 175.967 176.094 0.077 0.000 1.054 55 V CA -0.178 62.177 62.300 0.092 0.000 1.077 55 V CB 0.627 32.484 31.823 0.057 0.000 0.972 55 V HN 0.589 nan 8.190 nan 0.000 0.484 56 L N 2.864 124.129 121.223 0.070 0.000 2.354 56 L HA 1.010 5.350 4.340 -0.001 0.000 0.264 56 L C -0.520 176.393 176.870 0.072 0.000 1.008 56 L CA -0.142 54.752 54.840 0.091 0.000 0.819 56 L CB 2.467 44.589 42.059 0.105 0.000 1.339 56 L HN 0.552 nan 8.230 nan 0.000 0.420 57 T N 0.782 115.408 114.554 0.120 0.000 3.041 57 T HA 0.856 5.206 4.350 -0.001 0.000 0.321 57 T C -0.594 174.216 174.700 0.184 0.000 1.184 57 T CA 0.150 62.314 62.100 0.106 0.000 1.050 57 T CB 1.288 70.197 68.868 0.068 0.000 1.159 57 T HN 1.348 nan 8.240 nan 0.000 0.469 58 G N 2.793 111.698 108.800 0.175 0.000 2.619 58 G HA2 0.747 4.707 3.960 -0.001 0.000 0.305 58 G HA3 0.747 4.707 3.960 -0.001 0.000 0.305 58 G C -1.972 173.039 174.900 0.186 0.000 1.330 58 G CA -0.746 44.492 45.100 0.231 0.000 0.789 58 G HN 0.676 nan 8.290 nan 0.000 0.487 59 R N -1.181 119.445 120.500 0.209 0.000 2.808 59 R HA 0.626 4.966 4.340 -0.001 0.000 0.272 59 R C -1.652 174.806 176.300 0.263 0.000 0.995 59 R CA -0.685 55.521 56.100 0.178 0.000 0.917 59 R CB 1.733 32.087 30.300 0.090 0.000 1.217 59 R HN 0.872 nan 8.270 nan 0.000 0.471 60 Y N -2.206 118.126 120.300 0.052 0.000 2.597 60 Y HA 0.409 4.958 4.550 -0.001 0.000 0.340 60 Y C -0.814 175.110 175.900 0.040 0.000 1.097 60 Y CA -1.637 56.495 58.100 0.053 0.000 1.037 60 Y CB 1.054 39.533 38.460 0.032 0.000 1.305 60 Y HN 0.434 nan 8.280 nan 0.000 0.463 61 D N 1.753 122.135 120.400 -0.031 0.000 2.348 61 D HA 0.093 4.733 4.640 -0.001 0.000 0.259 61 D C 0.811 176.979 176.300 -0.220 0.000 1.296 61 D CA 0.653 54.589 54.000 -0.107 0.000 0.931 61 D CB 0.776 41.600 40.800 0.040 0.000 1.067 61 D HN 0.694 nan 8.370 nan 0.000 0.503 62 S N 2.352 117.771 115.700 -0.469 0.000 2.607 62 S HA 0.162 4.632 4.470 -0.001 0.000 0.224 62 S C 0.819 175.382 174.600 -0.062 0.000 0.969 62 S CA -0.027 57.967 58.200 -0.344 0.000 0.927 62 S CB 0.191 63.149 63.200 -0.404 0.000 0.772 62 S HN 0.460 nan 8.310 nan 0.000 0.533 63 A N 2.336 125.136 122.820 -0.035 0.000 3.370 63 A HA 0.572 4.891 4.320 -0.001 0.000 0.295 63 A C -2.582 175.023 177.584 0.036 0.000 1.030 63 A CA -1.247 50.797 52.037 0.013 0.000 0.883 63 A CB 0.489 19.486 19.000 -0.005 0.000 1.191 63 A HN 0.386 nan 8.150 nan 0.000 0.507 64 P HA 0.476 nan 4.420 nan 0.000 0.274 64 P C 0.445 177.786 177.300 0.069 0.000 1.256 64 P CA 0.023 63.175 63.100 0.085 0.000 0.795 64 P CB 0.922 32.703 31.700 0.135 0.000 1.038 70 G N 0.917 109.752 108.800 0.057 0.000 2.651 70 G HA2 0.501 4.460 3.960 -0.001 0.000 0.260 70 G HA3 0.501 4.460 3.960 -0.001 0.000 0.260 70 G C -0.622 174.359 174.900 0.135 0.000 1.216 70 G CA -0.168 44.978 45.100 0.076 0.000 0.913 70 G HN 0.581 nan 8.290 nan 0.000 0.535 71 T N 0.742 115.425 114.554 0.215 0.000 2.756 71 T HA 0.556 4.906 4.350 -0.001 0.000 0.290 71 T C 0.554 175.393 174.700 0.233 0.000 0.985 71 T CA -0.033 62.220 62.100 0.255 0.000 0.955 71 T CB 1.242 70.338 68.868 0.381 0.000 0.930 71 T HN 0.820 nan 8.240 nan 0.000 0.451 72 A N 4.642 127.569 122.820 0.178 0.000 2.462 72 A HA 0.722 5.041 4.320 -0.001 0.000 0.243 72 A C 0.144 177.847 177.584 0.200 0.000 1.076 72 A CA -0.433 51.699 52.037 0.159 0.000 0.773 72 A CB -0.076 18.990 19.000 0.110 0.000 1.010 72 A HN 0.952 nan 8.150 nan 0.000 0.493 73 L N -0.598 120.747 121.223 0.204 0.000 2.720 73 L HA 1.019 5.359 4.340 -0.001 0.000 0.261 73 L C -0.343 176.662 176.870 0.225 0.000 1.046 73 L CA -0.498 54.493 54.840 0.252 0.000 0.886 73 L CB 1.610 43.849 42.059 0.301 0.000 1.493 73 L HN 1.123 nan 8.230 nan 0.000 0.407 74 G N -0.263 108.699 108.800 0.271 0.000 2.673 74 G HA2 0.661 4.621 3.960 -0.001 0.000 0.292 74 G HA3 0.661 4.621 3.960 -0.001 0.000 0.292 74 G C -2.523 172.589 174.900 0.353 0.000 1.450 74 G CA -0.214 45.001 45.100 0.192 0.000 0.837 74 G HN 1.281 nan 8.290 nan 0.000 0.505 75 W N -0.513 120.836 121.300 0.082 0.000 3.066 75 W HA 0.787 5.448 4.660 0.001 0.000 0.330 75 W C -1.154 175.438 176.519 0.122 0.000 1.253 75 W CA -1.206 56.171 57.345 0.053 0.000 1.187 75 W CB 0.995 30.441 29.460 -0.024 0.000 1.434 75 W HN 0.616 nan 8.180 nan 0.000 0.572 76 T N 1.770 116.471 114.554 0.245 0.000 2.893 76 T HA 0.649 4.999 4.350 -0.001 0.000 0.291 76 T C -1.498 173.260 174.700 0.098 0.000 1.028 76 T CA -0.688 61.464 62.100 0.086 0.000 0.995 76 T CB 1.937 70.813 68.868 0.014 0.000 1.051 76 T HN 0.458 nan 8.240 nan 0.000 0.470 77 V N 2.004 121.858 119.914 -0.100 0.000 2.483 77 V HA 0.713 4.833 4.120 -0.001 0.000 0.297 77 V C -0.130 175.591 176.094 -0.622 0.000 1.027 77 V CA -0.994 61.062 62.300 -0.407 0.000 0.855 77 V CB 1.557 32.904 31.823 -0.794 0.000 0.995 77 V HN 1.112 nan 8.190 nan 0.000 0.424 78 A N 4.263 126.854 122.820 -0.383 0.000 2.276 78 A HA 0.518 4.837 4.320 -0.001 0.000 0.300 78 A C -0.432 176.989 177.584 -0.272 0.000 1.235 78 A CA -0.413 51.461 52.037 -0.271 0.000 0.867 78 A CB 0.076 19.028 19.000 -0.081 0.000 1.137 78 A HN 0.937 nan 8.150 nan 0.000 0.527 79 W N 2.964 124.193 121.300 -0.119 0.000 1.224 79 W HA 0.373 5.031 4.660 -0.002 0.000 0.503 79 W C 0.704 177.236 176.519 0.022 0.000 0.592 79 W CA -0.052 57.119 57.345 -0.289 0.000 2.414 79 W CB 0.084 29.318 29.460 -0.378 0.000 1.352 79 W HN 0.583 nan 8.180 nan 0.000 0.226 80 K N 2.523 123.170 120.400 0.412 0.000 2.535 80 K HA 0.316 4.636 4.320 -0.001 0.000 0.250 80 K C -0.742 176.067 176.600 0.349 0.000 0.948 80 K CA -0.630 55.865 56.287 0.347 0.000 0.796 80 K CB 0.660 33.247 32.500 0.144 0.000 1.216 80 K HN 0.109 nan 8.250 nan 0.000 0.432 81 N N 1.464 120.281 118.700 0.195 0.000 3.439 81 N HA 0.358 5.098 4.740 -0.001 0.000 0.343 81 N C -0.209 175.242 175.510 -0.099 0.000 1.597 81 N CA -0.688 52.340 53.050 -0.036 0.000 0.733 81 N CB 0.069 38.380 38.487 -0.293 0.000 1.973 81 N HN 0.358 nan 8.380 nan 0.000 0.646 82 N N -1.270 117.261 118.700 -0.281 0.000 2.515 82 N HA 0.047 4.787 4.740 -0.001 0.000 0.185 82 N C 0.162 175.284 175.510 -0.646 0.000 1.109 82 N CA 0.748 53.487 53.050 -0.518 0.000 0.903 82 N CB -0.174 37.893 38.487 -0.700 0.000 0.969 82 N HN 0.492 nan 8.380 nan 0.000 0.450 83 Y N -0.217 120.065 120.300 -0.030 0.000 2.607 83 Y HA 0.336 4.885 4.550 -0.001 0.000 0.276 83 Y C 0.690 176.603 175.900 0.022 0.000 1.117 83 Y CA -0.145 57.949 58.100 -0.010 0.000 1.273 83 Y CB 0.568 39.013 38.460 -0.025 0.000 1.282 83 Y HN -0.200 nan 8.280 nan 0.000 0.514 84 R N 0.087 120.697 120.500 0.185 0.000 2.799 84 R HA 0.464 4.804 4.340 -0.001 0.000 0.270 84 R C -1.687 174.703 176.300 0.150 0.000 1.010 84 R CA -1.036 55.163 56.100 0.165 0.000 0.916 84 R CB 1.522 31.954 30.300 0.220 0.000 1.228 84 R HN -0.142 nan 8.270 nan 0.000 0.469 85 N N -0.120 118.601 118.700 0.035 0.000 2.500 85 N HA 0.331 5.071 4.740 -0.001 0.000 0.291 85 N C -0.955 174.393 175.510 -0.270 0.000 1.092 85 N CA -0.294 52.680 53.050 -0.126 0.000 0.890 85 N CB 2.157 40.482 38.487 -0.270 0.000 1.466 85 N HN 0.758 nan 8.380 nan 0.000 0.507 86 A N 2.135 124.870 122.820 -0.142 0.000 2.348 86 A HA 0.179 4.498 4.320 -0.001 0.000 0.224 86 A C -0.045 177.519 177.584 -0.033 0.000 1.227 86 A CA 0.042 52.024 52.037 -0.091 0.000 0.885 86 A CB -0.460 18.508 19.000 -0.053 0.000 0.933 86 A HN 0.797 nan 8.150 nan 0.000 0.506 87 H N 0.654 119.776 119.070 0.087 0.000 2.604 87 H HA -0.153 4.403 4.556 -0.000 0.000 0.321 87 H C 0.092 175.453 175.328 0.055 0.000 1.132 87 H CA 1.036 57.120 56.048 0.060 0.000 1.129 87 H CB -2.030 27.752 29.762 0.034 0.000 1.526 87 H HN 0.832 nan 8.280 nan 0.000 0.415 88 S N -1.553 114.239 115.700 0.154 0.000 2.565 88 S HA 0.882 5.351 4.470 -0.001 0.000 0.269 88 S C -0.817 173.885 174.600 0.169 0.000 1.153 88 S CA -0.416 57.871 58.200 0.146 0.000 0.835 88 S CB 3.114 66.388 63.200 0.124 0.000 1.122 88 S HN 0.905 nan 8.310 nan 0.000 0.462 89 A N 1.127 123.995 122.820 0.081 0.000 2.486 89 A HA 0.863 5.182 4.320 -0.001 0.000 0.300 89 A C -0.491 177.028 177.584 -0.109 0.000 1.048 89 A CA -0.757 51.228 52.037 -0.087 0.000 0.696 89 A CB 1.754 20.695 19.000 -0.098 0.000 1.278 89 A HN 0.880 nan 8.150 nan 0.000 0.405 90 T N 1.864 116.248 114.554 -0.283 0.000 2.856 90 T HA 0.701 5.051 4.350 -0.001 0.000 0.283 90 T C -0.096 174.311 174.700 -0.488 0.000 1.008 90 T CA -0.151 61.681 62.100 -0.445 0.000 0.997 90 T CB 1.423 69.801 68.868 -0.817 0.000 0.992 90 T HN 0.997 nan 8.240 nan 0.000 0.454 91 T N 0.277 114.561 114.554 -0.450 0.000 2.812 91 T HA 0.568 4.918 4.350 -0.001 0.000 0.282 91 T C -0.906 173.552 174.700 -0.403 0.000 0.990 91 T CA -0.864 61.050 62.100 -0.311 0.000 0.960 91 T CB 0.905 69.682 68.868 -0.153 0.000 0.948 91 T HN 0.571 nan 8.240 nan 0.000 0.438 92 W N 2.134 123.031 121.300 -0.672 0.000 2.478 92 W HA 0.563 5.224 4.660 0.001 0.000 0.318 92 W C 0.193 176.389 176.519 -0.538 0.000 1.062 92 W CA -0.953 55.971 57.345 -0.701 0.000 1.210 92 W CB 2.067 30.713 29.460 -1.355 0.000 1.325 92 W HN 0.719 nan 8.180 nan 0.000 0.496 93 S N 2.310 117.980 115.700 -0.050 0.000 2.519 93 S HA 0.878 5.348 4.470 -0.001 0.000 0.309 93 S C -0.160 174.475 174.600 0.058 0.000 1.100 93 S CA -0.014 58.186 58.200 -0.001 0.000 1.059 93 S CB 1.392 64.591 63.200 -0.002 0.000 1.008 93 S HN 0.760 nan 8.310 nan 0.000 0.478 94 G N 2.759 111.617 108.800 0.097 0.000 2.510 94 G HA2 0.542 4.501 3.960 -0.001 0.000 0.277 94 G HA3 0.542 4.501 3.960 -0.001 0.000 0.277 94 G C -2.062 172.929 174.900 0.153 0.000 1.223 94 G CA -0.601 44.578 45.100 0.132 0.000 0.887 94 G HN 0.936 nan 8.290 nan 0.000 0.485 95 Q N -1.233 118.666 119.800 0.166 0.000 2.377 95 Q HA 0.600 4.940 4.340 -0.001 0.000 0.279 95 Q C -1.951 174.166 176.000 0.195 0.000 1.049 95 Q CA -1.044 54.865 55.803 0.176 0.000 0.825 95 Q CB 2.598 31.416 28.738 0.133 0.000 1.401 95 Q HN 0.767 nan 8.270 nan 0.000 0.404 96 Y N 1.835 122.188 120.300 0.089 0.000 2.304 96 Y HA 0.559 5.108 4.550 -0.001 0.000 0.328 96 Y C -1.424 174.546 175.900 0.117 0.000 1.123 96 Y CA -0.445 57.701 58.100 0.076 0.000 1.218 96 Y CB 1.359 39.848 38.460 0.050 0.000 1.207 96 Y HN 0.490 nan 8.280 nan 0.000 0.495 97 V N 6.907 126.507 119.914 -0.523 0.000 2.443 97 V HA 0.576 4.696 4.120 -0.001 0.000 0.293 97 V C 0.440 176.161 176.094 -0.622 0.000 1.021 97 V CA -0.482 61.556 62.300 -0.437 0.000 0.848 97 V CB 0.991 32.735 31.823 -0.131 0.000 0.998 97 V HN 1.081 nan 8.190 nan 0.000 0.424 98 G N 2.072 110.514 108.800 -0.597 0.000 2.535 98 G HA2 0.842 4.801 3.960 -0.001 0.000 0.303 98 G HA3 0.842 4.801 3.960 -0.001 0.000 0.303 98 G C 0.228 175.080 174.900 -0.080 0.000 1.237 98 G CA 0.134 45.060 45.100 -0.290 0.000 0.986 98 G HN 1.485 nan 8.290 nan 0.000 0.494 99 G N -1.622 107.178 108.800 -0.001 0.000 2.260 99 G HA2 0.456 4.416 3.960 -0.001 0.000 0.250 99 G HA3 0.456 4.416 3.960 -0.001 0.000 0.250 99 G C 1.021 175.935 174.900 0.022 0.000 1.340 99 G CA 0.653 45.761 45.100 0.013 0.000 1.056 99 G HN 1.581 nan 8.290 nan 0.000 0.471 100 A N 0.157 122.988 122.820 0.018 0.000 1.849 100 A HA 0.155 4.475 4.320 -0.001 0.000 0.217 100 A C 1.397 178.993 177.584 0.021 0.000 1.202 100 A CA 2.475 54.522 52.037 0.017 0.000 0.629 100 A CB -0.884 18.126 19.000 0.016 0.000 0.834 100 A HN 1.480 nan 8.150 nan 0.000 0.447 101 E N 0.236 120.453 120.200 0.029 0.000 2.042 101 E HA 0.600 4.950 4.350 -0.001 0.000 0.260 101 E C -0.320 176.321 176.600 0.068 0.000 0.975 101 E CA -0.317 56.111 56.400 0.046 0.000 0.799 101 E CB 0.604 30.335 29.700 0.052 0.000 1.131 101 E HN 0.422 nan 8.360 nan 0.000 0.423 102 A N 4.760 127.631 122.820 0.084 0.000 2.488 102 A HA 0.333 4.653 4.320 -0.001 0.000 0.249 102 A C -0.113 177.689 177.584 0.364 0.000 1.083 102 A CA -0.249 51.888 52.037 0.168 0.000 0.768 102 A CB 0.335 19.455 19.000 0.201 0.000 1.017 102 A HN 0.694 nan 8.150 nan 0.000 0.496 103 R N 1.292 122.022 120.500 0.382 0.000 2.707 103 R HA 0.544 4.883 4.340 -0.001 0.000 0.272 103 R C -1.690 174.792 176.300 0.302 0.000 1.011 103 R CA -0.678 55.698 56.100 0.460 0.000 0.893 103 R CB 1.979 32.441 30.300 0.272 0.000 1.233 103 R HN 0.662 nan 8.270 nan 0.000 0.464 104 I N 2.368 123.109 120.570 0.284 0.000 2.411 104 I HA 0.256 4.426 4.170 -0.001 0.000 0.284 104 I C -0.712 175.600 176.117 0.324 0.000 1.012 104 I CA -0.761 60.650 61.300 0.186 0.000 1.119 104 I CB 1.584 39.538 38.000 -0.076 0.000 1.261 104 I HN 0.264 nan 8.210 nan 0.000 0.448 105 N N 5.236 124.084 118.700 0.247 0.000 2.425 105 N HA 0.451 5.190 4.740 -0.001 0.000 0.268 105 N C -0.321 175.336 175.510 0.246 0.000 0.991 105 N CA -0.270 52.920 53.050 0.234 0.000 0.931 105 N CB 2.020 40.598 38.487 0.152 0.000 1.130 105 N HN 0.622 nan 8.380 nan 0.000 0.493 106 T N -1.061 113.676 114.554 0.305 0.000 2.901 106 T HA 0.511 4.860 4.350 -0.001 0.000 0.293 106 T C -0.687 174.151 174.700 0.232 0.000 1.084 106 T CA -0.888 61.389 62.100 0.293 0.000 1.008 106 T CB 2.141 71.287 68.868 0.464 0.000 1.170 106 T HN 0.281 nan 8.240 nan 0.000 0.509 107 Q N 0.863 120.742 119.800 0.132 0.000 2.377 107 Q HA 0.530 4.869 4.340 -0.001 0.000 0.271 107 Q C -1.147 174.847 176.000 -0.011 0.000 1.077 107 Q CA -0.940 54.851 55.803 -0.021 0.000 0.820 107 Q CB 2.696 31.393 28.738 -0.068 0.000 1.347 107 Q HN 0.872 nan 8.270 nan 0.000 0.444 108 W N 1.629 122.820 121.300 -0.182 0.000 2.962 108 W HA 0.737 5.396 4.660 -0.002 0.000 0.341 108 W C -2.019 174.307 176.519 -0.320 0.000 1.155 108 W CA -1.060 56.035 57.345 -0.417 0.000 1.165 108 W CB 0.814 29.764 29.460 -0.850 0.000 1.435 108 W HN 0.421 nan 8.180 nan 0.000 0.546 109 L N 3.534 124.797 121.223 0.067 0.000 2.356 109 L HA 0.446 4.786 4.340 -0.001 0.000 0.277 109 L C -0.887 176.010 176.870 0.044 0.000 0.996 109 L CA -1.035 53.843 54.840 0.063 0.000 0.822 109 L CB 1.900 43.938 42.059 -0.035 0.000 1.256 109 L HN 0.311 nan 8.230 nan 0.000 0.413 110 L N 3.020 124.323 121.223 0.132 0.000 2.316 110 L HA 0.592 4.931 4.340 -0.001 0.000 0.280 110 L C -0.472 176.403 176.870 0.008 0.000 1.006 110 L CA 0.343 55.183 54.840 -0.000 0.000 0.836 110 L CB 1.605 43.638 42.059 -0.044 0.000 1.221 110 L HN 0.468 nan 8.230 nan 0.000 0.418 111 T N 3.171 117.718 114.554 -0.011 0.000 2.823 111 T HA 0.581 4.930 4.350 -0.001 0.000 0.279 111 T C -0.211 174.492 174.700 0.005 0.000 0.998 111 T CA -0.420 61.674 62.100 -0.010 0.000 0.994 111 T CB 1.267 70.125 68.868 -0.015 0.000 0.960 111 T HN 0.649 nan 8.240 nan 0.000 0.448 112 S N 1.382 117.079 115.700 -0.006 0.000 2.565 112 S HA 0.649 5.119 4.470 -0.001 0.000 0.290 112 S C 0.684 175.287 174.600 0.005 0.000 1.150 112 S CA -0.897 57.309 58.200 0.010 0.000 1.058 112 S CB 1.421 64.615 63.200 -0.010 0.000 1.032 112 S HN 0.903 nan 8.310 nan 0.000 0.510 113 G N 1.811 110.630 108.800 0.032 0.000 2.378 113 G HA2 0.480 4.439 3.960 -0.001 0.000 0.255 113 G HA3 0.480 4.439 3.960 -0.001 0.000 0.255 113 G C -0.019 174.869 174.900 -0.018 0.000 1.270 113 G CA -0.232 44.873 45.100 0.009 0.000 0.876 113 G HN 0.728 nan 8.290 nan 0.000 0.521 114 T N -1.310 113.226 114.554 -0.031 0.000 2.864 114 T HA 0.693 5.043 4.350 -0.001 0.000 0.299 114 T C 0.381 175.062 174.700 -0.032 0.000 1.166 114 T CA -0.218 61.856 62.100 -0.043 0.000 1.007 114 T CB 1.374 70.201 68.868 -0.067 0.000 1.219 114 T HN 0.853 nan 8.240 nan 0.000 0.506 115 T N -0.252 114.284 114.554 -0.030 0.000 2.813 115 T HA 0.268 4.617 4.350 -0.001 0.000 0.297 115 T C 1.183 175.884 174.700 0.002 0.000 1.036 115 T CA -0.505 61.587 62.100 -0.013 0.000 1.044 115 T CB 0.349 69.212 68.868 -0.008 0.000 0.993 115 T HN 0.668 nan 8.240 nan 0.000 0.535 116 E N 0.849 121.059 120.200 0.016 0.000 2.160 116 E HA -0.173 4.176 4.350 -0.001 0.000 0.195 116 E C 2.416 179.058 176.600 0.070 0.000 0.991 116 E CA 1.435 57.857 56.400 0.036 0.000 0.810 116 E CB -0.646 29.074 29.700 0.033 0.000 0.742 116 E HN 0.844 nan 8.360 nan 0.000 0.466 117 A N 1.575 124.436 122.820 0.069 0.000 1.969 117 A HA -0.137 4.182 4.320 -0.001 0.000 0.218 117 A C 1.705 179.388 177.584 0.166 0.000 1.169 117 A CA 1.211 53.319 52.037 0.118 0.000 0.635 117 A CB -0.132 18.919 19.000 0.085 0.000 0.810 117 A HN 0.098 nan 8.150 nan 0.000 0.445 118 N N -0.487 118.237 118.700 0.039 0.000 2.236 118 N HA 0.231 4.971 4.740 -0.001 0.000 0.196 118 N C 1.400 176.776 175.510 -0.223 0.000 1.114 118 N CA 0.766 53.742 53.050 -0.123 0.000 0.859 118 N CB -0.023 38.385 38.487 -0.132 0.000 0.982 118 N HN 0.402 nan 8.380 nan 0.000 0.493 119 A N 1.291 124.076 122.820 -0.058 0.000 2.024 119 A HA -0.135 4.185 4.320 -0.001 0.000 0.220 119 A C 1.898 179.462 177.584 -0.033 0.000 1.164 119 A CA 0.971 52.985 52.037 -0.039 0.000 0.643 119 A CB -0.943 18.073 19.000 0.027 0.000 0.806 119 A HN 0.639 nan 8.150 nan 0.000 0.451 120 W N 1.087 122.384 121.300 -0.004 0.000 2.374 120 W HA -0.083 4.575 4.660 -0.003 0.000 0.288 120 W C 0.767 177.282 176.519 -0.006 0.000 1.218 120 W CA 1.383 58.725 57.345 -0.006 0.000 1.245 120 W CB -0.382 29.074 29.460 -0.007 0.000 1.126 120 W HN 0.384 nan 8.180 nan 0.000 0.545 121 K N 1.990 121.881 120.400 -0.849 0.000 2.832 121 K HA 0.170 4.490 4.320 -0.001 0.000 0.211 121 K C 0.787 177.157 176.600 -0.384 0.000 1.112 121 K CA 0.515 56.366 56.287 -0.726 0.000 1.108 121 K CB -0.500 31.307 32.500 -1.155 0.000 0.899 121 K HN 0.142 nan 8.250 nan 0.000 0.464 122 S N -0.929 114.634 115.700 -0.228 0.000 2.524 122 S HA 0.082 4.551 4.470 -0.001 0.000 0.216 122 S C 0.241 174.792 174.600 -0.081 0.000 0.987 122 S CA -0.178 57.941 58.200 -0.136 0.000 0.909 122 S CB -0.070 63.075 63.200 -0.091 0.000 0.781 122 S HN 0.233 nan 8.310 nan 0.000 0.521 123 T N 2.822 117.335 114.554 -0.069 0.000 2.809 123 T HA 0.565 4.915 4.350 -0.001 0.000 0.284 123 T C -0.599 174.089 174.700 -0.021 0.000 0.992 123 T CA -0.582 61.500 62.100 -0.030 0.000 0.957 123 T CB 1.402 70.258 68.868 -0.021 0.000 0.942 123 T HN 0.191 nan 8.240 nan 0.000 0.439 124 L N 2.935 124.173 121.223 0.024 0.000 2.357 124 L HA 0.767 5.106 4.340 -0.001 0.000 0.273 124 L C -0.073 176.806 176.870 0.015 0.000 1.080 124 L CA -0.980 53.894 54.840 0.056 0.000 0.803 124 L CB 1.451 43.617 42.059 0.178 0.000 1.174 124 L HN 0.328 nan 8.230 nan 0.000 0.443 125 V N 1.826 121.624 119.914 -0.193 0.000 2.735 125 V HA 0.971 5.091 4.120 -0.001 0.000 0.310 125 V C -0.121 175.401 176.094 -0.954 0.000 1.061 125 V CA 0.106 62.133 62.300 -0.455 0.000 0.913 125 V CB 1.787 33.449 31.823 -0.268 0.000 1.005 125 V HN 0.874 nan 8.190 nan 0.000 0.428 126 G N 3.967 111.750 108.800 -1.696 0.000 2.682 126 G HA2 0.710 4.669 3.960 -0.001 0.000 0.303 126 G HA3 0.710 4.669 3.960 -0.001 0.000 0.303 126 G C -1.615 172.474 174.900 -1.353 0.000 1.341 126 G CA -0.252 43.743 45.100 -1.841 0.000 0.784 126 G HN 1.499 nan 8.290 nan 0.000 0.497 127 H N -1.547 117.073 119.070 -0.750 0.000 2.865 127 H HA 0.780 5.335 4.556 -0.001 0.000 0.362 127 H C -2.010 173.416 175.328 0.165 0.000 1.114 127 H CA -0.934 54.973 56.048 -0.235 0.000 1.208 127 H CB 2.536 32.214 29.762 -0.140 0.000 1.727 127 H HN 0.297 nan 8.280 nan 0.000 0.534 128 D N 1.805 122.445 120.400 0.399 0.000 2.738 128 D HA 0.399 5.039 4.640 -0.001 0.000 0.237 128 D C -0.719 175.705 176.300 0.208 0.000 1.123 128 D CA -0.491 53.692 54.000 0.305 0.000 0.856 128 D CB 2.453 43.516 40.800 0.438 0.000 1.552 128 D HN 0.662 nan 8.370 nan 0.000 0.480 129 T N 1.814 116.385 114.554 0.028 0.000 2.809 129 T HA 0.478 4.828 4.350 -0.001 0.000 0.284 129 T C -0.519 174.164 174.700 -0.028 0.000 0.992 129 T CA -0.453 61.711 62.100 0.107 0.000 0.957 129 T CB 0.245 69.202 68.868 0.148 0.000 0.942 129 T HN 0.058 nan 8.240 nan 0.000 0.439 130 F N 1.661 121.785 119.950 0.290 0.000 2.443 130 F HA 0.522 5.049 4.527 -0.001 0.000 0.335 130 F C 1.019 177.142 175.800 0.538 0.000 1.104 130 F CA -0.698 57.531 58.000 0.382 0.000 1.013 130 F CB 1.755 40.934 39.000 0.298 0.000 1.136 130 F HN 0.322 nan 8.300 nan 0.000 0.470 131 T N 3.226 118.198 114.554 0.697 0.000 2.807 131 T HA 0.248 4.598 4.350 -0.001 0.000 0.279 131 T C -0.477 174.462 174.700 0.399 0.000 0.993 131 T CA -0.896 61.509 62.100 0.509 0.000 0.970 131 T CB 1.236 70.279 68.868 0.292 0.000 0.950 131 T HN 0.417 nan 8.240 nan 0.000 0.441 132 K N 2.978 123.368 120.400 -0.017 0.000 2.249 132 K HA 0.514 4.834 4.320 -0.001 0.000 0.280 132 K C 0.170 176.612 176.600 -0.263 0.000 1.033 132 K CA -0.528 55.352 56.287 -0.679 0.000 0.946 132 K CB 0.489 32.277 32.500 -1.188 0.000 1.005 132 K HN 0.486 nan 8.250 nan 0.000 0.469 133 V N 0.000 119.781 119.914 -0.222 0.000 2.409 133 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 133 V CA 0.000 62.269 62.300 -0.052 0.000 1.235 133 V CB 0.000 31.927 31.823 0.174 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556