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 2nwa_1_G DATA FIRST_RESID 2 DATA SEQUENCE GXPVEFNTLI VTKGKEVRID ENIFTLEKDG YRVYPXEIPX DVRKTKFXEK DATA SEQUENCE SGTAEVQKLQ WEEGRTIITY KLTSLHSVNL 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.898 174.900 -0.003 0.000 0.946 2 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 5 V N -1.589 118.179 119.914 -0.243 0.000 3.141 5 V HA 0.881 5.000 4.120 -0.000 0.000 0.312 5 V C -0.752 175.067 176.094 -0.459 0.000 1.157 5 V CA -0.689 61.413 62.300 -0.331 0.000 1.041 5 V CB 2.567 34.229 31.823 -0.268 0.000 1.071 5 V HN 0.858 nan 8.190 nan 0.000 0.441 6 E N 1.077 121.027 120.200 -0.418 0.000 2.234 6 E HA 0.563 4.913 4.350 -0.000 0.000 0.266 6 E C -1.963 174.428 176.600 -0.348 0.000 0.877 6 E CA -0.732 55.419 56.400 -0.415 0.000 0.758 6 E CB 1.736 31.289 29.700 -0.245 0.000 1.170 6 E HN 0.619 nan 8.360 nan 0.000 0.415 7 F N 2.673 122.564 119.950 -0.099 0.000 2.411 7 F HA 0.366 4.892 4.527 -0.001 0.000 0.355 7 F C 0.286 175.970 175.800 -0.193 0.000 1.117 7 F CA -0.691 57.235 58.000 -0.123 0.000 1.139 7 F CB 0.762 39.723 39.000 -0.064 0.000 1.120 7 F HN 0.338 nan 8.300 nan 0.000 0.493 8 N N 0.328 118.940 118.700 -0.148 0.000 2.362 8 N HA 0.343 5.082 4.740 -0.000 0.000 0.298 8 N C 0.447 175.885 175.510 -0.119 0.000 1.048 8 N CA -0.345 52.550 53.050 -0.259 0.000 0.858 8 N CB 1.745 39.810 38.487 -0.703 0.000 1.218 8 N HN 0.653 nan 8.380 nan 0.000 0.488 9 T N -0.926 113.609 114.554 -0.032 0.000 3.023 9 T HA 0.321 4.670 4.350 -0.000 0.000 0.253 9 T C 0.009 174.729 174.700 0.033 0.000 1.038 9 T CA 0.217 62.322 62.100 0.008 0.000 0.962 9 T CB 0.111 68.976 68.868 -0.005 0.000 1.018 9 T HN 0.148 nan 8.240 nan 0.000 0.521 10 L N 1.062 122.314 121.223 0.047 0.000 2.393 10 L HA 0.571 4.910 4.340 -0.000 0.000 0.260 10 L C -0.978 175.951 176.870 0.097 0.000 1.002 10 L CA -1.064 53.798 54.840 0.036 0.000 0.818 10 L CB 2.358 44.405 42.059 -0.020 0.000 1.369 10 L HN 0.075 nan 8.230 nan 0.000 0.412 11 I N 2.886 123.448 120.570 -0.014 0.000 2.297 11 I HA 0.279 4.448 4.170 -0.000 0.000 0.291 11 I C -0.408 175.651 176.117 -0.097 0.000 1.033 11 I CA -0.371 60.873 61.300 -0.093 0.000 1.253 11 I CB 1.177 38.930 38.000 -0.411 0.000 1.396 11 I HN 0.131 nan 8.210 nan 0.000 0.476 12 V N 6.162 126.059 119.914 -0.027 0.000 2.294 12 V HA 0.195 4.315 4.120 -0.000 0.000 0.272 12 V C 0.629 176.710 176.094 -0.022 0.000 1.027 12 V CA -0.581 61.697 62.300 -0.038 0.000 0.823 12 V CB 1.264 33.069 31.823 -0.031 0.000 1.030 12 V HN 0.830 nan 8.190 nan 0.000 0.457 13 T N 1.905 116.437 114.554 -0.036 0.000 2.747 13 T HA 0.299 4.648 4.350 -0.000 0.000 0.301 13 T C 0.489 175.190 174.700 0.001 0.000 0.952 13 T CA -0.878 61.219 62.100 -0.005 0.000 0.983 13 T CB 0.654 69.517 68.868 -0.007 0.000 0.930 13 T HN 0.363 nan 8.240 nan 0.000 0.494 14 K N 2.722 123.131 120.400 0.014 0.000 3.077 14 K HA 0.167 4.486 4.320 -0.000 0.000 0.269 14 K C 1.638 178.250 176.600 0.020 0.000 0.973 14 K CA 0.450 56.747 56.287 0.018 0.000 1.162 14 K CB -0.846 31.667 32.500 0.021 0.000 1.079 14 K HN 1.146 nan 8.250 nan 0.000 0.456 15 G N 1.883 110.692 108.800 0.015 0.000 2.168 15 G HA2 -0.368 3.591 3.960 -0.000 0.000 0.263 15 G HA3 -0.368 3.591 3.960 -0.000 0.000 0.263 15 G C 0.600 175.516 174.900 0.026 0.000 0.977 15 G CA 0.875 45.984 45.100 0.016 0.000 0.659 15 G HN 0.564 nan 8.290 nan 0.000 0.533 16 K N 0.390 120.810 120.400 0.033 0.000 2.397 16 K HA 0.343 4.663 4.320 -0.000 0.000 0.202 16 K C 0.728 177.364 176.600 0.059 0.000 1.022 16 K CA 0.098 56.410 56.287 0.042 0.000 1.141 16 K CB 0.384 32.907 32.500 0.039 0.000 0.857 16 K HN 0.509 nan 8.250 nan 0.000 0.514 17 E N 1.346 121.586 120.200 0.066 0.000 2.349 17 E HA 0.162 4.511 4.350 -0.000 0.000 0.265 17 E C -0.741 175.934 176.600 0.126 0.000 1.064 17 E CA -0.648 55.814 56.400 0.103 0.000 0.886 17 E CB 1.449 31.209 29.700 0.100 0.000 1.036 17 E HN -0.058 nan 8.360 nan 0.000 0.413 18 V N 2.431 122.435 119.914 0.150 0.000 2.588 18 V HA 0.358 4.478 4.120 -0.000 0.000 0.304 18 V C -0.086 176.088 176.094 0.133 0.000 1.042 18 V CA -1.110 61.269 62.300 0.131 0.000 0.877 18 V CB 1.519 33.378 31.823 0.060 0.000 0.996 18 V HN 0.745 nan 8.190 nan 0.000 0.425 19 R N 4.527 125.083 120.500 0.093 0.000 2.265 19 R HA 0.583 4.923 4.340 -0.000 0.000 0.314 19 R C 0.446 176.624 176.300 -0.204 0.000 1.053 19 R CA -0.474 55.481 56.100 -0.241 0.000 0.931 19 R CB 0.605 30.676 30.300 -0.382 0.000 1.024 19 R HN 0.826 nan 8.270 nan 0.000 0.457 20 I N -2.719 117.700 120.570 -0.252 0.000 3.941 20 I HA 0.357 4.527 4.170 -0.000 0.000 0.321 20 I C -0.196 175.817 176.117 -0.175 0.000 1.284 20 I CA 0.052 61.254 61.300 -0.163 0.000 1.226 20 I CB 0.164 38.087 38.000 -0.128 0.000 1.045 20 I HN 0.550 nan 8.210 nan 0.000 0.420 21 D N 1.000 121.246 120.400 -0.256 0.000 3.561 21 D HA 0.091 4.731 4.640 -0.000 0.000 0.302 21 D C 0.698 176.842 176.300 -0.260 0.000 1.417 21 D CA 0.327 54.201 54.000 -0.211 0.000 0.994 21 D CB 0.702 41.392 40.800 -0.183 0.000 1.358 21 D HN 0.215 nan 8.370 nan 0.000 0.626 22 E N -0.060 120.014 120.200 -0.210 0.000 2.060 22 E HA 0.064 4.413 4.350 -0.000 0.000 0.189 22 E C 0.854 177.307 176.600 -0.245 0.000 0.974 22 E CA 0.963 57.254 56.400 -0.182 0.000 0.808 22 E CB 0.082 29.724 29.700 -0.097 0.000 0.768 22 E HN 0.221 nan 8.360 nan 0.000 0.453 23 N N 0.555 119.108 118.700 -0.244 0.000 2.171 23 N HA 0.229 4.969 4.740 -0.000 0.000 0.212 23 N C -0.264 175.062 175.510 -0.306 0.000 1.184 23 N CA -0.217 52.722 53.050 -0.184 0.000 0.888 23 N CB 0.951 39.429 38.487 -0.014 0.000 1.038 23 N HN 0.259 nan 8.380 nan 0.000 0.517 24 I N -1.353 118.925 120.570 -0.487 0.000 2.359 24 I HA 0.543 4.713 4.170 -0.000 0.000 0.294 24 I C -1.055 174.594 176.117 -0.780 0.000 0.987 24 I CA -0.668 60.369 61.300 -0.438 0.000 1.225 24 I CB 0.669 38.525 38.000 -0.240 0.000 1.366 24 I HN -0.279 nan 8.210 nan 0.000 0.466 25 F N 2.393 122.019 119.950 -0.541 0.000 2.613 25 F HA 0.750 5.277 4.527 -0.000 0.000 0.342 25 F C 0.380 175.877 175.800 -0.505 0.000 1.066 25 F CA -0.666 56.997 58.000 -0.561 0.000 1.002 25 F CB 2.263 40.811 39.000 -0.753 0.000 1.319 25 F HN 0.593 nan 8.300 nan 0.000 0.495 26 T N 0.206 114.719 114.554 -0.068 0.000 2.886 26 T HA 0.691 5.041 4.350 -0.000 0.000 0.292 26 T C -1.405 173.349 174.700 0.089 0.000 1.012 26 T CA -0.697 61.400 62.100 -0.005 0.000 0.982 26 T CB 1.516 70.384 68.868 -0.001 0.000 1.018 26 T HN 0.654 nan 8.240 nan 0.000 0.451 27 L N 1.868 123.172 121.223 0.135 0.000 2.410 27 L HA 0.586 4.926 4.340 -0.000 0.000 0.270 27 L C -0.621 176.310 176.870 0.102 0.000 0.983 27 L CA -0.686 54.238 54.840 0.140 0.000 0.822 27 L CB 2.153 44.325 42.059 0.189 0.000 1.285 27 L HN 0.884 nan 8.230 nan 0.000 0.409 28 E N 4.431 124.685 120.200 0.089 0.000 2.151 28 E HA 0.344 4.694 4.350 -0.000 0.000 0.275 28 E C -1.164 175.487 176.600 0.085 0.000 0.936 28 E CA -0.718 55.734 56.400 0.088 0.000 0.777 28 E CB 1.274 31.015 29.700 0.068 0.000 1.108 28 E HN 0.314 nan 8.360 nan 0.000 0.401 29 K N 2.543 123.006 120.400 0.105 0.000 2.281 29 K HA 0.283 4.602 4.320 -0.000 0.000 0.242 29 K C -0.871 175.749 176.600 0.033 0.000 0.971 29 K CA -0.805 55.536 56.287 0.090 0.000 0.834 29 K CB 1.563 34.162 32.500 0.165 0.000 1.181 29 K HN 0.580 nan 8.250 nan 0.000 0.435 30 D N 0.449 120.842 120.400 -0.011 0.000 2.264 30 D HA 0.424 5.063 4.640 -0.000 0.000 0.250 30 D C 0.210 176.427 176.300 -0.139 0.000 1.113 30 D CA 0.881 54.835 54.000 -0.075 0.000 0.871 30 D CB 0.941 41.699 40.800 -0.069 0.000 1.167 30 D HN 0.654 nan 8.370 nan 0.000 0.447 31 G N 2.262 110.903 108.800 -0.265 0.000 2.699 31 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.686 31 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.686 31 G C -1.068 173.547 174.900 -0.476 0.000 1.301 31 G CA -0.863 43.987 45.100 -0.417 0.000 0.816 31 G HN 0.386 nan 8.290 nan 0.000 0.595 32 Y N 0.963 120.995 120.300 -0.447 0.000 2.539 32 Y HA 0.579 5.129 4.550 -0.001 0.000 0.352 32 Y C 1.337 176.888 175.900 -0.581 0.000 1.004 32 Y CA -0.302 57.254 58.100 -0.905 0.000 1.278 32 Y CB 0.721 38.313 38.460 -1.447 0.000 1.136 32 Y HN 0.545 nan 8.280 nan 0.000 0.528 33 R N 1.129 121.625 120.500 -0.008 0.000 2.540 33 R HA 0.675 5.015 4.340 -0.000 0.000 0.287 33 R C -1.126 175.464 176.300 0.484 0.000 0.980 33 R CA -0.812 55.373 56.100 0.142 0.000 0.966 33 R CB 1.339 31.707 30.300 0.114 0.000 1.106 33 R HN 0.373 nan 8.270 nan 0.000 0.480 34 V N 3.968 124.056 119.914 0.291 0.000 2.384 34 V HA 0.390 4.510 4.120 -0.000 0.000 0.287 34 V C -1.083 175.092 176.094 0.135 0.000 1.020 34 V CA -0.554 61.996 62.300 0.416 0.000 0.850 34 V CB 0.836 33.044 31.823 0.642 0.000 0.987 34 V HN 0.595 nan 8.190 nan 0.000 0.436 35 Y N 4.407 124.834 120.300 0.212 0.000 2.468 35 Y HA 0.610 5.160 4.550 -0.000 0.000 0.342 35 Y C -1.457 174.486 175.900 0.071 0.000 1.021 35 Y CA -2.001 56.175 58.100 0.125 0.000 1.079 35 Y CB 1.450 39.973 38.460 0.105 0.000 1.226 35 Y HN 0.539 nan 8.280 nan 0.000 0.460 39 I N 3.541 124.129 120.570 0.030 0.000 2.353 39 I HA 0.352 4.522 4.170 -0.000 0.000 0.293 39 I C -1.885 174.249 176.117 0.028 0.000 0.992 39 I CA -1.994 59.321 61.300 0.025 0.000 1.268 39 I CB 0.904 38.917 38.000 0.021 0.000 1.387 39 I HN -0.068 nan 8.210 nan 0.000 0.478 43 V N -0.805 119.036 119.914 -0.122 0.000 2.638 43 V HA 0.971 5.091 4.120 -0.000 0.000 0.306 43 V C -0.789 175.236 176.094 -0.115 0.000 1.052 43 V CA -0.761 61.445 62.300 -0.157 0.000 0.885 43 V CB 1.845 33.535 31.823 -0.222 0.000 0.999 43 V HN 0.710 nan 8.190 nan 0.000 0.424 44 R N 2.387 122.825 120.500 -0.103 0.000 2.774 44 R HA 0.678 5.018 4.340 -0.000 0.000 0.272 44 R C -0.073 176.194 176.300 -0.055 0.000 1.000 44 R CA -1.004 55.053 56.100 -0.071 0.000 0.906 44 R CB 1.908 32.167 30.300 -0.068 0.000 1.227 44 R HN 0.468 nan 8.270 nan 0.000 0.468 45 K N 0.425 120.808 120.400 -0.028 0.000 2.031 45 K HA 0.029 4.349 4.320 -0.000 0.000 0.205 45 K C 0.225 176.824 176.600 -0.001 0.000 1.049 45 K CA 2.084 58.365 56.287 -0.011 0.000 0.939 45 K CB 0.111 32.617 32.500 0.010 0.000 0.717 45 K HN 0.830 nan 8.250 nan 0.000 0.438 46 T N -2.927 111.630 114.554 0.005 0.000 2.864 46 T HA 0.355 4.705 4.350 -0.000 0.000 0.289 46 T C 0.239 174.861 174.700 -0.129 0.000 1.082 46 T CA -0.927 61.170 62.100 -0.005 0.000 1.009 46 T CB 1.243 70.192 68.868 0.135 0.000 1.234 46 T HN -0.303 nan 8.240 nan 0.000 0.526 47 K N -0.514 119.676 120.400 -0.350 0.000 2.574 47 K HA 0.305 4.625 4.320 -0.000 0.000 0.193 47 K C -0.725 175.391 176.600 -0.807 0.000 1.035 47 K CA 0.483 56.401 56.287 -0.615 0.000 0.982 47 K CB -0.691 31.318 32.500 -0.818 0.000 0.795 47 K HN 0.474 nan 8.250 nan 0.000 0.491 51 K N 0.810 121.153 120.400 -0.094 0.000 2.541 51 K HA 0.348 4.667 4.320 -0.000 0.000 0.250 51 K C -0.062 176.490 176.600 -0.080 0.000 0.950 51 K CA 0.215 56.384 56.287 -0.198 0.000 0.805 51 K CB 1.733 33.912 32.500 -0.534 0.000 1.166 51 K HN -0.010 nan 8.250 nan 0.000 0.430 52 S N 2.182 117.855 115.700 -0.045 0.000 2.492 52 S HA 0.362 4.831 4.470 -0.000 0.000 0.218 52 S C 0.484 175.108 174.600 0.039 0.000 1.016 52 S CA 0.760 58.969 58.200 0.015 0.000 0.916 52 S CB 0.170 63.358 63.200 -0.020 0.000 0.791 52 S HN 0.898 nan 8.310 nan 0.000 0.513 53 G N -0.730 108.071 108.800 0.002 0.000 2.327 53 G HA2 0.365 4.325 3.960 -0.000 0.000 0.291 53 G HA3 0.365 4.325 3.960 -0.000 0.000 0.291 53 G C -1.488 173.408 174.900 -0.007 0.000 1.290 53 G CA -0.340 44.779 45.100 0.032 0.000 0.857 53 G HN 0.179 nan 8.290 nan 0.000 0.520 54 T N -0.072 114.496 114.554 0.024 0.000 2.887 54 T HA 0.888 5.238 4.350 -0.000 0.000 0.288 54 T C 0.019 174.743 174.700 0.040 0.000 1.021 54 T CA 0.447 62.555 62.100 0.013 0.000 1.000 54 T CB 1.567 70.452 68.868 0.029 0.000 1.034 54 T HN 1.827 nan 8.240 nan 0.000 0.467 55 A N 2.055 124.887 122.820 0.020 0.000 2.588 55 A HA 0.833 5.153 4.320 -0.000 0.000 0.290 55 A C -1.674 175.946 177.584 0.060 0.000 1.136 55 A CA -0.904 51.180 52.037 0.080 0.000 0.681 55 A CB 1.509 20.564 19.000 0.091 0.000 1.282 55 A HN 0.737 nan 8.150 nan 0.000 0.421 56 E N 0.178 120.447 120.200 0.116 0.000 2.260 56 E HA 0.449 4.799 4.350 -0.000 0.000 0.266 56 E C -1.373 175.299 176.600 0.120 0.000 0.887 56 E CA -0.727 55.725 56.400 0.087 0.000 0.777 56 E CB 2.276 32.018 29.700 0.070 0.000 1.205 56 E HN 0.409 nan 8.360 nan 0.000 0.414 57 V N 4.263 124.231 119.914 0.090 0.000 2.485 57 V HA -0.077 4.042 4.120 -0.000 0.000 0.287 57 V C 0.956 177.092 176.094 0.070 0.000 1.022 57 V CA 0.399 62.756 62.300 0.096 0.000 1.067 57 V CB 0.868 32.720 31.823 0.049 0.000 0.967 57 V HN 0.741 nan 8.190 nan 0.000 0.479 58 Q N 3.335 123.174 119.800 0.065 0.000 2.349 58 Q HA 0.200 4.540 4.340 -0.000 0.000 0.209 58 Q C 0.658 176.669 176.000 0.017 0.000 0.920 58 Q CA 0.605 56.428 55.803 0.033 0.000 0.901 58 Q CB 0.659 29.408 28.738 0.019 0.000 1.021 58 Q HN 0.751 nan 8.270 nan 0.000 0.519 59 K N -0.090 120.322 120.400 0.021 0.000 2.546 59 K HA 0.557 4.876 4.320 -0.000 0.000 0.264 59 K C -2.039 174.570 176.600 0.016 0.000 0.937 59 K CA -0.561 55.730 56.287 0.006 0.000 0.833 59 K CB 1.895 34.394 32.500 -0.002 0.000 1.378 59 K HN 0.037 nan 8.250 nan 0.000 0.432 60 L N 3.606 124.827 121.223 -0.003 0.000 2.464 60 L HA 0.473 4.812 4.340 -0.000 0.000 0.266 60 L C -1.823 175.021 176.870 -0.043 0.000 0.965 60 L CA -0.124 54.724 54.840 0.014 0.000 0.833 60 L CB 1.829 43.909 42.059 0.035 0.000 1.296 60 L HN 0.816 nan 8.230 nan 0.000 0.405 61 Q N 3.212 123.039 119.800 0.046 0.000 2.397 61 Q HA 0.526 4.865 4.340 -0.000 0.000 0.275 61 Q C -2.022 174.160 176.000 0.302 0.000 1.090 61 Q CA -0.896 54.934 55.803 0.045 0.000 0.809 61 Q CB 2.142 30.919 28.738 0.066 0.000 1.362 61 Q HN 0.474 nan 8.270 nan 0.000 0.431 62 W N 1.084 122.449 121.300 0.109 0.000 2.606 62 W HA 0.646 5.306 4.660 -0.000 0.000 0.332 62 W C -0.418 176.201 176.519 0.167 0.000 1.052 62 W CA -0.590 56.867 57.345 0.185 0.000 1.223 62 W CB 1.795 31.295 29.460 0.068 0.000 1.383 62 W HN 0.924 nan 8.180 nan 0.000 0.524 63 E N 1.225 121.713 120.200 0.481 0.000 2.597 63 E HA 0.153 4.503 4.350 -0.000 0.000 0.310 63 E C -1.089 175.662 176.600 0.251 0.000 0.970 63 E CA -0.346 56.238 56.400 0.306 0.000 0.819 63 E CB 0.783 30.599 29.700 0.193 0.000 1.267 63 E HN 0.543 nan 8.360 nan 0.000 0.411 64 E N 2.794 123.127 120.200 0.222 0.000 2.273 64 E HA -0.266 4.083 4.350 -0.000 0.000 0.177 64 E C 0.657 177.256 176.600 -0.002 0.000 1.511 64 E CA 0.837 57.305 56.400 0.114 0.000 0.675 64 E CB -1.405 28.335 29.700 0.067 0.000 1.094 64 E HN 1.060 nan 8.360 nan 0.000 0.348 65 G N 0.600 109.326 108.800 -0.124 0.000 2.219 65 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.271 65 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.271 65 G C 0.304 174.857 174.900 -0.577 0.000 0.991 65 G CA 1.332 46.031 45.100 -0.668 0.000 0.685 65 G HN 0.411 nan 8.290 nan 0.000 0.531 66 R N -1.165 119.191 120.500 -0.240 0.000 2.888 66 R HA 0.733 5.072 4.340 -0.000 0.000 0.266 66 R C -0.708 175.645 176.300 0.088 0.000 1.020 66 R CA -0.177 55.864 56.100 -0.098 0.000 0.963 66 R CB 1.856 32.147 30.300 -0.015 0.000 1.197 66 R HN 0.165 nan 8.270 nan 0.000 0.481 67 T N 1.166 115.805 114.554 0.142 0.000 2.886 67 T HA 0.565 4.915 4.350 -0.000 0.000 0.292 67 T C -1.112 173.736 174.700 0.248 0.000 1.012 67 T CA -0.706 61.592 62.100 0.330 0.000 0.982 67 T CB 0.980 70.108 68.868 0.433 0.000 1.018 67 T HN 0.528 nan 8.240 nan 0.000 0.451 68 I N 7.123 127.835 120.570 0.237 0.000 2.466 68 I HA 0.674 4.844 4.170 -0.000 0.000 0.289 68 I C -0.999 175.194 176.117 0.128 0.000 1.026 68 I CA -1.480 59.911 61.300 0.152 0.000 1.078 68 I CB 1.178 39.247 38.000 0.115 0.000 1.249 68 I HN 0.798 nan 8.210 nan 0.000 0.429 69 I N 3.372 123.992 120.570 0.082 0.000 2.693 69 I HA 0.629 4.798 4.170 -0.000 0.000 0.303 69 I C -0.881 175.283 176.117 0.078 0.000 1.025 69 I CA -0.450 60.878 61.300 0.046 0.000 1.086 69 I CB 2.246 40.182 38.000 -0.106 0.000 1.268 69 I HN 0.397 nan 8.210 nan 0.000 0.440 70 T N 4.481 119.073 114.554 0.063 0.000 2.815 70 T HA 0.528 4.878 4.350 -0.000 0.000 0.289 70 T C -0.972 173.772 174.700 0.074 0.000 1.000 70 T CA -0.361 61.749 62.100 0.017 0.000 0.958 70 T CB 0.483 69.341 68.868 -0.016 0.000 0.944 70 T HN 0.600 nan 8.240 nan 0.000 0.442 71 Y N 0.379 120.699 120.300 0.034 0.000 2.562 71 Y HA 0.747 5.297 4.550 -0.000 0.000 0.343 71 Y C -0.339 175.622 175.900 0.102 0.000 1.025 71 Y CA -1.611 56.516 58.100 0.044 0.000 1.082 71 Y CB 1.441 39.910 38.460 0.015 0.000 1.264 71 Y HN 0.364 nan 8.280 nan 0.000 0.478 72 K N 3.260 123.800 120.400 0.234 0.000 2.263 72 K HA 0.400 4.719 4.320 -0.000 0.000 0.272 72 K C -1.602 175.165 176.600 0.277 0.000 1.033 72 K CA -0.818 55.566 56.287 0.161 0.000 0.884 72 K CB 0.911 33.462 32.500 0.086 0.000 1.107 72 K HN 0.850 nan 8.250 nan 0.000 0.460 73 L N 5.480 126.908 121.223 0.341 0.000 2.385 73 L HA 0.087 4.426 4.340 -0.000 0.000 0.281 73 L C 1.153 178.137 176.870 0.190 0.000 1.106 73 L CA 0.723 55.760 54.840 0.329 0.000 0.856 73 L CB 0.848 43.166 42.059 0.432 0.000 1.186 73 L HN 0.843 nan 8.230 nan 0.000 0.453 74 T N -0.714 113.924 114.554 0.139 0.000 3.081 74 T HA 0.265 4.615 4.350 -0.000 0.000 0.250 74 T C 0.387 175.137 174.700 0.082 0.000 1.100 74 T CA 0.418 62.575 62.100 0.095 0.000 1.038 74 T CB -0.224 68.688 68.868 0.073 0.000 0.962 74 T HN 0.668 nan 8.240 nan 0.000 0.516 75 S N -0.085 115.669 115.700 0.090 0.000 2.614 75 S HA 0.604 5.074 4.470 -0.000 0.000 0.280 75 S C -1.879 172.772 174.600 0.084 0.000 1.111 75 S CA -1.211 57.037 58.200 0.079 0.000 0.847 75 S CB 0.856 64.098 63.200 0.070 0.000 1.079 75 S HN 0.093 nan 8.310 nan 0.000 0.452 76 L N 2.174 123.445 121.223 0.080 0.000 2.325 76 L HA 0.659 4.998 4.340 -0.000 0.000 0.278 76 L C 0.990 177.927 176.870 0.112 0.000 1.023 76 L CA -0.345 54.546 54.840 0.085 0.000 0.811 76 L CB 1.191 43.288 42.059 0.064 0.000 1.249 76 L HN 1.043 nan 8.230 nan 0.000 0.431 77 H N 0.543 119.620 119.070 0.011 0.000 2.797 77 H HA 0.249 4.805 4.556 -0.000 0.000 0.327 77 H C 0.290 175.624 175.328 0.010 0.000 1.268 77 H CA 0.844 56.898 56.048 0.009 0.000 1.882 77 H CB 0.354 30.119 29.762 0.005 0.000 1.611 77 H HN 0.540 nan 8.280 nan 0.000 0.725 78 S N 1.375 117.073 115.700 -0.003 0.000 4.183 78 S HA 0.128 4.598 4.470 -0.000 0.000 0.195 78 S C -0.393 174.207 174.600 -0.000 0.000 1.421 78 S CA -0.132 58.030 58.200 -0.062 0.000 0.920 78 S CB -0.700 62.509 63.200 0.014 0.000 1.525 78 S HN 0.393 nan 8.310 nan 0.000 0.447 79 V N 3.911 123.822 119.914 -0.006 0.000 2.377 79 V HA 0.143 4.263 4.120 -0.000 0.000 0.254 79 V C 0.409 176.504 176.094 0.001 0.000 1.060 79 V CA -0.516 61.790 62.300 0.010 0.000 1.068 79 V CB -0.635 31.197 31.823 0.014 0.000 1.113 79 V HN 0.642 nan 8.190 nan 0.000 0.484 80 N N 5.485 124.189 118.700 0.007 0.000 2.344 80 N HA 0.309 5.048 4.740 -0.000 0.000 0.236 80 N C -0.009 175.504 175.510 0.005 0.000 1.279 80 N CA 0.475 53.527 53.050 0.004 0.000 0.882 80 N CB 0.218 38.710 38.487 0.008 0.000 1.110 80 N HN 0.799 nan 8.380 nan 0.000 0.436 81 L N 0.000 121.225 121.223 0.003 0.000 2.949 81 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 81 L CA 0.000 54.842 54.840 0.003 0.000 0.813 81 L CB 0.000 42.063 42.059 0.006 0.000 0.961 81 L HN 0.000 nan 8.230 nan 0.000 0.502