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_B 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 0.000 174.897 174.900 -0.005 0.000 0.946 2 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 5 V N -1.589 118.196 119.914 -0.215 0.000 3.130 5 V HA 0.863 4.983 4.120 -0.000 0.000 0.310 5 V C -0.782 175.061 176.094 -0.418 0.000 1.158 5 V CA -0.664 61.466 62.300 -0.282 0.000 1.029 5 V CB 2.605 34.311 31.823 -0.195 0.000 1.057 5 V HN 0.855 nan 8.190 nan 0.000 0.436 6 E N 1.492 121.473 120.200 -0.364 0.000 2.210 6 E HA 0.577 4.927 4.350 -0.000 0.000 0.266 6 E C -1.936 174.477 176.600 -0.313 0.000 0.883 6 E CA -0.748 55.426 56.400 -0.377 0.000 0.761 6 E CB 1.716 31.285 29.700 -0.218 0.000 1.156 6 E HN 0.627 nan 8.360 nan 0.000 0.412 7 F N 2.617 122.515 119.950 -0.086 0.000 2.410 7 F HA 0.379 4.906 4.527 0.000 0.000 0.349 7 F C 0.236 175.930 175.800 -0.177 0.000 1.117 7 F CA -0.767 57.166 58.000 -0.112 0.000 1.104 7 F CB 0.891 39.856 39.000 -0.058 0.000 1.122 7 F HN 0.353 nan 8.300 nan 0.000 0.483 8 N N 0.145 118.769 118.700 -0.127 0.000 2.314 8 N HA 0.372 5.112 4.740 -0.000 0.000 0.304 8 N C 0.376 175.833 175.510 -0.088 0.000 1.073 8 N CA -0.385 52.535 53.050 -0.216 0.000 0.822 8 N CB 1.844 39.976 38.487 -0.591 0.000 1.280 8 N HN 0.646 nan 8.380 nan 0.000 0.489 9 T N -1.096 113.453 114.554 -0.008 0.000 3.010 9 T HA 0.334 4.684 4.350 -0.000 0.000 0.257 9 T C -0.031 174.699 174.700 0.050 0.000 1.020 9 T CA 0.193 62.308 62.100 0.025 0.000 0.938 9 T CB 0.088 68.961 68.868 0.008 0.000 1.049 9 T HN 0.149 nan 8.240 nan 0.000 0.522 10 L N 1.127 122.392 121.223 0.070 0.000 2.393 10 L HA 0.574 4.914 4.340 -0.000 0.000 0.260 10 L C -0.992 175.950 176.870 0.120 0.000 1.002 10 L CA -1.063 53.812 54.840 0.059 0.000 0.818 10 L CB 2.371 44.435 42.059 0.008 0.000 1.369 10 L HN 0.079 nan 8.230 nan 0.000 0.412 11 I N 2.891 123.465 120.570 0.007 0.000 2.297 11 I HA 0.283 4.453 4.170 -0.000 0.000 0.291 11 I C -0.389 175.687 176.117 -0.070 0.000 1.033 11 I CA -0.374 60.880 61.300 -0.077 0.000 1.253 11 I CB 1.239 39.007 38.000 -0.388 0.000 1.396 11 I HN 0.135 nan 8.210 nan 0.000 0.476 12 V N 6.164 126.077 119.914 -0.002 0.000 2.275 12 V HA 0.183 4.303 4.120 -0.000 0.000 0.272 12 V C 0.578 176.675 176.094 0.005 0.000 1.028 12 V CA -0.604 61.695 62.300 -0.001 0.000 0.810 12 V CB 1.288 33.123 31.823 0.020 0.000 1.043 12 V HN 0.838 nan 8.190 nan 0.000 0.453 13 T N 1.769 116.314 114.554 -0.015 0.000 2.747 13 T HA 0.289 4.639 4.350 -0.000 0.000 0.301 13 T C 0.544 175.254 174.700 0.018 0.000 0.952 13 T CA -0.848 61.257 62.100 0.008 0.000 0.983 13 T CB 0.666 69.533 68.868 -0.002 0.000 0.930 13 T HN 0.350 nan 8.240 nan 0.000 0.494 14 K N 2.722 123.141 120.400 0.031 0.000 2.878 14 K HA 0.158 4.478 4.320 -0.000 0.000 0.242 14 K C 1.640 178.257 176.600 0.028 0.000 0.985 14 K CA 0.459 56.766 56.287 0.033 0.000 1.168 14 K CB -0.852 31.669 32.500 0.036 0.000 0.993 14 K HN 1.148 nan 8.250 nan 0.000 0.476 15 G N 1.914 110.727 108.800 0.021 0.000 2.155 15 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.257 15 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.257 15 G C 0.573 175.490 174.900 0.028 0.000 0.983 15 G CA 0.856 45.966 45.100 0.018 0.000 0.676 15 G HN 0.561 nan 8.290 nan 0.000 0.528 16 K N 0.324 120.746 120.400 0.037 0.000 2.397 16 K HA 0.347 4.667 4.320 -0.000 0.000 0.202 16 K C 0.707 177.346 176.600 0.064 0.000 1.022 16 K CA 0.061 56.375 56.287 0.046 0.000 1.141 16 K CB 0.407 32.934 32.500 0.044 0.000 0.857 16 K HN 0.500 nan 8.250 nan 0.000 0.514 17 E N 1.343 121.586 120.200 0.071 0.000 2.349 17 E HA 0.166 4.516 4.350 -0.000 0.000 0.265 17 E C -0.730 175.949 176.600 0.133 0.000 1.064 17 E CA -0.658 55.809 56.400 0.111 0.000 0.886 17 E CB 1.467 31.234 29.700 0.112 0.000 1.036 17 E HN -0.058 nan 8.360 nan 0.000 0.413 18 V N 2.450 122.459 119.914 0.159 0.000 2.588 18 V HA 0.367 4.487 4.120 -0.000 0.000 0.304 18 V C -0.052 176.131 176.094 0.149 0.000 1.042 18 V CA -1.112 61.272 62.300 0.139 0.000 0.877 18 V CB 1.497 33.360 31.823 0.067 0.000 0.996 18 V HN 0.741 nan 8.190 nan 0.000 0.425 19 R N 4.489 125.058 120.500 0.115 0.000 2.254 19 R HA 0.591 4.931 4.340 -0.000 0.000 0.318 19 R C 0.438 176.623 176.300 -0.191 0.000 1.031 19 R CA -0.491 55.486 56.100 -0.204 0.000 0.905 19 R CB 0.638 30.744 30.300 -0.324 0.000 1.050 19 R HN 0.826 nan 8.270 nan 0.000 0.456 20 I N -2.773 117.647 120.570 -0.249 0.000 3.941 20 I HA 0.363 4.533 4.170 -0.000 0.000 0.321 20 I C -0.218 175.793 176.117 -0.177 0.000 1.284 20 I CA 0.044 61.246 61.300 -0.163 0.000 1.226 20 I CB 0.185 38.108 38.000 -0.129 0.000 1.045 20 I HN 0.544 nan 8.210 nan 0.000 0.420 21 D N 1.007 121.250 120.400 -0.262 0.000 3.561 21 D HA 0.094 4.734 4.640 -0.000 0.000 0.302 21 D C 0.712 176.852 176.300 -0.265 0.000 1.417 21 D CA 0.320 54.190 54.000 -0.216 0.000 0.994 21 D CB 0.723 41.409 40.800 -0.190 0.000 1.358 21 D HN 0.215 nan 8.370 nan 0.000 0.626 22 E N -0.071 120.001 120.200 -0.214 0.000 2.060 22 E HA 0.054 4.404 4.350 -0.000 0.000 0.189 22 E C 0.845 177.298 176.600 -0.244 0.000 0.974 22 E CA 1.014 57.306 56.400 -0.181 0.000 0.808 22 E CB 0.073 29.715 29.700 -0.097 0.000 0.768 22 E HN 0.228 nan 8.360 nan 0.000 0.453 23 N N 0.524 119.071 118.700 -0.254 0.000 2.159 23 N HA 0.229 4.969 4.740 -0.000 0.000 0.217 23 N C -0.252 175.059 175.510 -0.330 0.000 1.223 23 N CA -0.216 52.719 53.050 -0.192 0.000 0.896 23 N CB 0.971 39.449 38.487 -0.015 0.000 1.064 23 N HN 0.255 nan 8.380 nan 0.000 0.518 24 I N -1.393 118.865 120.570 -0.520 0.000 2.392 24 I HA 0.551 4.721 4.170 -0.000 0.000 0.295 24 I C -1.053 174.554 176.117 -0.849 0.000 0.985 24 I CA -0.657 60.358 61.300 -0.476 0.000 1.221 24 I CB 0.703 38.546 38.000 -0.262 0.000 1.366 24 I HN -0.281 nan 8.210 nan 0.000 0.467 25 F N 2.269 121.875 119.950 -0.573 0.000 2.639 25 F HA 0.752 5.279 4.527 -0.000 0.000 0.339 25 F C 0.344 175.829 175.800 -0.525 0.000 1.071 25 F CA -0.643 57.011 58.000 -0.576 0.000 0.994 25 F CB 2.245 40.800 39.000 -0.741 0.000 1.341 25 F HN 0.603 nan 8.300 nan 0.000 0.498 26 T N 0.125 114.642 114.554 -0.062 0.000 2.916 26 T HA 0.689 5.039 4.350 -0.000 0.000 0.298 26 T C -1.438 173.329 174.700 0.111 0.000 1.031 26 T CA -0.686 61.417 62.100 0.005 0.000 0.993 26 T CB 1.479 70.350 68.868 0.004 0.000 1.045 26 T HN 0.652 nan 8.240 nan 0.000 0.454 27 L N 1.929 123.246 121.223 0.157 0.000 2.385 27 L HA 0.577 4.917 4.340 -0.000 0.000 0.273 27 L C -0.526 176.411 176.870 0.112 0.000 0.990 27 L CA -0.700 54.232 54.840 0.153 0.000 0.821 27 L CB 2.107 44.281 42.059 0.193 0.000 1.279 27 L HN 0.876 nan 8.230 nan 0.000 0.412 28 E N 4.434 124.693 120.200 0.098 0.000 2.156 28 E HA 0.336 4.686 4.350 -0.000 0.000 0.279 28 E C -1.134 175.522 176.600 0.093 0.000 0.965 28 E CA -0.696 55.761 56.400 0.095 0.000 0.789 28 E CB 1.197 30.941 29.700 0.073 0.000 1.098 28 E HN 0.303 nan 8.360 nan 0.000 0.397 29 K N 2.560 123.028 120.400 0.113 0.000 2.340 29 K HA 0.279 4.599 4.320 -0.000 0.000 0.244 29 K C -0.899 175.726 176.600 0.041 0.000 0.973 29 K CA -0.803 55.543 56.287 0.099 0.000 0.828 29 K CB 1.604 34.210 32.500 0.176 0.000 1.226 29 K HN 0.585 nan 8.250 nan 0.000 0.437 30 D N 0.428 120.826 120.400 -0.003 0.000 2.256 30 D HA 0.421 5.060 4.640 -0.000 0.000 0.250 30 D C 0.205 176.426 176.300 -0.131 0.000 1.093 30 D CA 0.864 54.822 54.000 -0.070 0.000 0.882 30 D CB 0.969 41.731 40.800 -0.063 0.000 1.185 30 D HN 0.651 nan 8.370 nan 0.000 0.437 31 G N 2.162 110.805 108.800 -0.260 0.000 2.730 31 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.686 31 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.686 31 G C -1.056 173.575 174.900 -0.448 0.000 1.343 31 G CA -0.820 44.039 45.100 -0.403 0.000 0.826 31 G HN 0.400 nan 8.290 nan 0.000 0.582 32 Y N 0.987 121.036 120.300 -0.419 0.000 2.539 32 Y HA 0.584 5.134 4.550 -0.000 0.000 0.352 32 Y C 1.332 176.940 175.900 -0.487 0.000 1.004 32 Y CA -0.291 57.305 58.100 -0.840 0.000 1.278 32 Y CB 0.765 38.363 38.460 -1.437 0.000 1.136 32 Y HN 0.559 nan 8.280 nan 0.000 0.528 33 R N 1.094 121.648 120.500 0.090 0.000 2.536 33 R HA 0.699 5.039 4.340 -0.000 0.000 0.279 33 R C -1.140 175.464 176.300 0.508 0.000 1.001 33 R CA -0.829 55.387 56.100 0.193 0.000 1.027 33 R CB 1.321 31.691 30.300 0.117 0.000 1.096 33 R HN 0.369 nan 8.270 nan 0.000 0.502 34 V N 3.619 123.706 119.914 0.287 0.000 2.384 34 V HA 0.396 4.516 4.120 -0.000 0.000 0.287 34 V C -1.112 175.029 176.094 0.078 0.000 1.020 34 V CA -0.609 61.918 62.300 0.378 0.000 0.850 34 V CB 0.876 33.063 31.823 0.607 0.000 0.987 34 V HN 0.588 nan 8.190 nan 0.000 0.436 35 Y N 4.270 124.689 120.300 0.198 0.000 2.468 35 Y HA 0.620 5.170 4.550 -0.000 0.000 0.342 35 Y C -1.478 174.460 175.900 0.063 0.000 1.021 35 Y CA -2.015 56.156 58.100 0.118 0.000 1.079 35 Y CB 1.443 39.964 38.460 0.101 0.000 1.226 35 Y HN 0.531 nan 8.280 nan 0.000 0.460 39 I N 3.801 124.390 120.570 0.031 0.000 2.365 39 I HA 0.329 4.499 4.170 -0.000 0.000 0.291 39 I C -1.879 174.257 176.117 0.031 0.000 1.004 39 I CA -1.955 59.361 61.300 0.027 0.000 1.311 39 I CB 0.831 38.844 38.000 0.023 0.000 1.401 39 I HN -0.058 nan 8.210 nan 0.000 0.491 43 V N -0.702 119.151 119.914 -0.101 0.000 2.588 43 V HA 0.975 5.095 4.120 -0.000 0.000 0.304 43 V C -0.741 175.298 176.094 -0.091 0.000 1.042 43 V CA -0.747 61.473 62.300 -0.133 0.000 0.877 43 V CB 1.861 33.567 31.823 -0.194 0.000 0.996 43 V HN 0.711 nan 8.190 nan 0.000 0.425 44 R N 2.347 122.802 120.500 -0.074 0.000 2.774 44 R HA 0.667 5.007 4.340 -0.000 0.000 0.272 44 R C -0.085 176.203 176.300 -0.020 0.000 1.000 44 R CA -0.998 55.079 56.100 -0.039 0.000 0.906 44 R CB 1.883 32.169 30.300 -0.023 0.000 1.227 44 R HN 0.474 nan 8.270 nan 0.000 0.468 45 K N 0.382 120.783 120.400 0.002 0.000 2.103 45 K HA 0.010 4.330 4.320 -0.000 0.000 0.204 45 K C 0.299 176.926 176.600 0.045 0.000 1.052 45 K CA 2.003 58.299 56.287 0.016 0.000 0.945 45 K CB 0.149 32.661 32.500 0.019 0.000 0.722 45 K HN 0.823 nan 8.250 nan 0.000 0.443 46 T N -3.508 111.092 114.554 0.078 0.000 2.883 46 T HA 0.334 4.684 4.350 -0.000 0.000 0.296 46 T C 0.238 174.994 174.700 0.095 0.000 1.117 46 T CA -0.979 61.198 62.100 0.129 0.000 1.006 46 T CB 1.337 70.368 68.868 0.271 0.000 1.191 46 T HN -0.258 nan 8.240 nan 0.000 0.508 47 K N -0.020 120.392 120.400 0.020 0.000 2.585 47 K HA 0.117 4.437 4.320 -0.000 0.000 0.194 47 K C 0.001 176.472 176.600 -0.215 0.000 1.037 47 K CA 0.422 56.634 56.287 -0.125 0.000 0.964 47 K CB -0.630 31.741 32.500 -0.215 0.000 0.787 47 K HN 0.543 nan 8.250 nan 0.000 0.488 51 K N 0.891 121.238 120.400 -0.088 0.000 2.453 51 K HA 0.042 4.362 4.320 -0.000 0.000 0.280 51 K C 0.507 177.066 176.600 -0.069 0.000 1.045 51 K CA 0.884 57.058 56.287 -0.189 0.000 1.059 51 K CB 0.514 32.691 32.500 -0.539 0.000 0.901 51 K HN 0.542 nan 8.250 nan 0.000 0.475 52 S N 2.594 118.276 115.700 -0.030 0.000 2.503 52 S HA 0.241 4.711 4.470 -0.000 0.000 0.215 52 S C 0.467 175.095 174.600 0.048 0.000 1.003 52 S CA 0.562 58.777 58.200 0.025 0.000 0.910 52 S CB 0.161 63.354 63.200 -0.010 0.000 0.790 52 S HN 0.925 nan 8.310 nan 0.000 0.514 53 G N -0.729 108.079 108.800 0.014 0.000 2.327 53 G HA2 0.351 4.311 3.960 -0.000 0.000 0.291 53 G HA3 0.351 4.311 3.960 -0.000 0.000 0.291 53 G C -1.471 173.432 174.900 0.005 0.000 1.290 53 G CA -0.351 44.775 45.100 0.043 0.000 0.857 53 G HN 0.182 nan 8.290 nan 0.000 0.520 54 T N -0.003 114.572 114.554 0.035 0.000 2.863 54 T HA 0.884 5.234 4.350 -0.000 0.000 0.285 54 T C 0.049 174.779 174.700 0.050 0.000 1.009 54 T CA 0.455 62.570 62.100 0.024 0.000 0.989 54 T CB 1.546 70.437 68.868 0.038 0.000 1.004 54 T HN 1.822 nan 8.240 nan 0.000 0.455 55 A N 2.186 125.023 122.820 0.030 0.000 2.583 55 A HA 0.840 5.160 4.320 -0.000 0.000 0.289 55 A C -1.632 175.991 177.584 0.065 0.000 1.151 55 A CA -0.909 51.181 52.037 0.088 0.000 0.695 55 A CB 1.527 20.587 19.000 0.100 0.000 1.290 55 A HN 0.738 nan 8.150 nan 0.000 0.419 56 E N 0.158 120.430 120.200 0.120 0.000 2.274 56 E HA 0.449 4.799 4.350 -0.000 0.000 0.269 56 E C -1.378 175.297 176.600 0.125 0.000 0.891 56 E CA -0.731 55.723 56.400 0.090 0.000 0.784 56 E CB 2.277 32.021 29.700 0.072 0.000 1.225 56 E HN 0.413 nan 8.360 nan 0.000 0.412 57 V N 4.303 124.274 119.914 0.095 0.000 2.485 57 V HA -0.077 4.043 4.120 -0.000 0.000 0.287 57 V C 0.957 177.095 176.094 0.074 0.000 1.022 57 V CA 0.366 62.726 62.300 0.101 0.000 1.067 57 V CB 0.822 32.680 31.823 0.058 0.000 0.967 57 V HN 0.739 nan 8.190 nan 0.000 0.479 58 Q N 3.319 123.161 119.800 0.069 0.000 2.297 58 Q HA 0.187 4.527 4.340 -0.000 0.000 0.203 58 Q C 0.684 176.696 176.000 0.019 0.000 0.931 58 Q CA 0.655 56.479 55.803 0.035 0.000 0.885 58 Q CB 0.610 29.360 28.738 0.021 0.000 0.991 58 Q HN 0.751 nan 8.270 nan 0.000 0.498 59 K N -0.083 120.331 120.400 0.024 0.000 2.527 59 K HA 0.571 4.891 4.320 -0.000 0.000 0.260 59 K C -1.999 174.613 176.600 0.020 0.000 0.937 59 K CA -0.560 55.733 56.287 0.010 0.000 0.826 59 K CB 1.915 34.416 32.500 0.002 0.000 1.359 59 K HN 0.039 nan 8.250 nan 0.000 0.434 60 L N 3.666 124.888 121.223 -0.001 0.000 2.464 60 L HA 0.471 4.811 4.340 -0.000 0.000 0.266 60 L C -1.792 175.052 176.870 -0.043 0.000 0.965 60 L CA -0.145 54.704 54.840 0.015 0.000 0.833 60 L CB 1.819 43.896 42.059 0.029 0.000 1.296 60 L HN 0.825 nan 8.230 nan 0.000 0.405 61 Q N 3.184 123.011 119.800 0.045 0.000 2.423 61 Q HA 0.532 4.872 4.340 -0.000 0.000 0.278 61 Q C -2.015 174.168 176.000 0.305 0.000 1.097 61 Q CA -0.910 54.925 55.803 0.054 0.000 0.809 61 Q CB 2.242 31.026 28.738 0.077 0.000 1.391 61 Q HN 0.478 nan 8.270 nan 0.000 0.428 62 W N 0.980 122.347 121.300 0.112 0.000 2.666 62 W HA 0.639 5.299 4.660 0.000 0.000 0.334 62 W C -0.499 176.122 176.519 0.169 0.000 1.051 62 W CA -0.591 56.867 57.345 0.187 0.000 1.224 62 W CB 1.893 31.392 29.460 0.065 0.000 1.405 62 W HN 0.925 nan 8.180 nan 0.000 0.513 63 E N 1.228 121.709 120.200 0.468 0.000 2.597 63 E HA 0.165 4.515 4.350 -0.000 0.000 0.310 63 E C -1.108 175.638 176.600 0.243 0.000 0.970 63 E CA -0.338 56.240 56.400 0.298 0.000 0.819 63 E CB 0.800 30.615 29.700 0.193 0.000 1.267 63 E HN 0.535 nan 8.360 nan 0.000 0.411 64 E N 2.823 123.151 120.200 0.214 0.000 2.273 64 E HA -0.267 4.083 4.350 -0.000 0.000 0.177 64 E C 0.671 177.273 176.600 0.003 0.000 1.511 64 E CA 0.826 57.293 56.400 0.113 0.000 0.675 64 E CB -1.404 28.336 29.700 0.067 0.000 1.094 64 E HN 1.057 nan 8.360 nan 0.000 0.348 65 G N 0.634 109.370 108.800 -0.107 0.000 2.219 65 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.271 65 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.271 65 G C 0.314 174.859 174.900 -0.591 0.000 0.991 65 G CA 1.349 46.039 45.100 -0.683 0.000 0.685 65 G HN 0.414 nan 8.290 nan 0.000 0.531 66 R N -1.161 119.199 120.500 -0.233 0.000 2.892 66 R HA 0.736 5.076 4.340 -0.000 0.000 0.265 66 R C -0.693 175.666 176.300 0.097 0.000 1.025 66 R CA -0.172 55.872 56.100 -0.092 0.000 0.982 66 R CB 1.843 32.137 30.300 -0.010 0.000 1.185 66 R HN 0.163 nan 8.270 nan 0.000 0.484 67 T N 1.120 115.768 114.554 0.157 0.000 2.886 67 T HA 0.555 4.905 4.350 -0.000 0.000 0.292 67 T C -1.154 173.704 174.700 0.263 0.000 1.012 67 T CA -0.707 61.604 62.100 0.351 0.000 0.982 67 T CB 0.974 70.122 68.868 0.467 0.000 1.018 67 T HN 0.533 nan 8.240 nan 0.000 0.451 68 I N 7.267 127.987 120.570 0.249 0.000 2.447 68 I HA 0.651 4.821 4.170 -0.000 0.000 0.287 68 I C -0.939 175.261 176.117 0.138 0.000 1.023 68 I CA -1.455 59.943 61.300 0.163 0.000 1.083 68 I CB 1.091 39.165 38.000 0.123 0.000 1.245 68 I HN 0.792 nan 8.210 nan 0.000 0.434 69 I N 3.526 124.155 120.570 0.098 0.000 2.648 69 I HA 0.629 4.799 4.170 -0.000 0.000 0.304 69 I C -0.837 175.336 176.117 0.092 0.000 1.009 69 I CA -0.414 60.923 61.300 0.063 0.000 1.114 69 I CB 2.184 40.138 38.000 -0.076 0.000 1.293 69 I HN 0.405 nan 8.210 nan 0.000 0.449 70 T N 4.701 119.300 114.554 0.075 0.000 2.833 70 T HA 0.503 4.853 4.350 -0.000 0.000 0.297 70 T C -0.950 173.797 174.700 0.078 0.000 1.015 70 T CA -0.368 61.745 62.100 0.022 0.000 0.963 70 T CB 0.404 69.263 68.868 -0.014 0.000 0.955 70 T HN 0.597 nan 8.240 nan 0.000 0.449 71 Y N 0.423 120.742 120.300 0.032 0.000 2.549 71 Y HA 0.753 5.303 4.550 -0.000 0.000 0.339 71 Y C -0.267 175.690 175.900 0.094 0.000 1.053 71 Y CA -1.603 56.523 58.100 0.043 0.000 1.105 71 Y CB 1.394 39.865 38.460 0.020 0.000 1.258 71 Y HN 0.346 nan 8.280 nan 0.000 0.478 72 K N 3.221 123.761 120.400 0.234 0.000 2.263 72 K HA 0.394 4.714 4.320 -0.000 0.000 0.272 72 K C -1.599 175.166 176.600 0.276 0.000 1.033 72 K CA -0.817 55.564 56.287 0.156 0.000 0.884 72 K CB 0.934 33.484 32.500 0.083 0.000 1.107 72 K HN 0.846 nan 8.250 nan 0.000 0.460 73 L N 5.348 126.775 121.223 0.339 0.000 2.433 73 L HA 0.083 4.423 4.340 -0.000 0.000 0.275 73 L C 1.147 178.133 176.870 0.193 0.000 1.128 73 L CA 0.781 55.822 54.840 0.335 0.000 0.875 73 L CB 0.910 43.240 42.059 0.451 0.000 1.171 73 L HN 0.859 nan 8.230 nan 0.000 0.463 74 T N -0.812 113.828 114.554 0.143 0.000 3.044 74 T HA 0.277 4.627 4.350 -0.000 0.000 0.250 74 T C 0.378 175.129 174.700 0.085 0.000 1.081 74 T CA 0.411 62.569 62.100 0.098 0.000 1.040 74 T CB -0.189 68.724 68.868 0.076 0.000 0.962 74 T HN 0.667 nan 8.240 nan 0.000 0.506 75 S N -0.000 115.756 115.700 0.094 0.000 2.614 75 S HA 0.607 5.077 4.470 -0.000 0.000 0.280 75 S C -1.906 172.747 174.600 0.088 0.000 1.111 75 S CA -1.197 57.052 58.200 0.082 0.000 0.847 75 S CB 0.885 64.129 63.200 0.072 0.000 1.079 75 S HN 0.093 nan 8.310 nan 0.000 0.452 76 L N 2.320 123.592 121.223 0.082 0.000 2.325 76 L HA 0.643 4.982 4.340 -0.000 0.000 0.278 76 L C 1.048 177.982 176.870 0.107 0.000 1.023 76 L CA -0.359 54.532 54.840 0.086 0.000 0.811 76 L CB 1.177 43.275 42.059 0.064 0.000 1.249 76 L HN 1.040 nan 8.230 nan 0.000 0.431 77 H N 0.742 119.819 119.070 0.013 0.000 2.716 77 H HA 0.220 4.776 4.556 -0.000 0.000 0.327 77 H C 0.289 175.623 175.328 0.010 0.000 1.135 77 H CA 1.060 57.114 56.048 0.011 0.000 1.611 77 H CB 0.365 30.132 29.762 0.007 0.000 1.596 77 H HN 0.549 nan 8.280 nan 0.000 0.725 78 S N 1.358 117.048 115.700 -0.018 0.000 4.183 78 S HA 0.150 4.620 4.470 -0.000 0.000 0.195 78 S C -0.425 174.171 174.600 -0.006 0.000 1.421 78 S CA -0.185 57.973 58.200 -0.069 0.000 0.920 78 S CB -0.476 62.735 63.200 0.018 0.000 1.525 78 S HN 0.390 nan 8.310 nan 0.000 0.447 79 V N 3.933 123.839 119.914 -0.014 0.000 2.377 79 V HA 0.148 4.268 4.120 -0.000 0.000 0.254 79 V C 0.368 176.461 176.094 -0.003 0.000 1.060 79 V CA -0.564 61.738 62.300 0.004 0.000 1.068 79 V CB -0.672 31.157 31.823 0.010 0.000 1.113 79 V HN 0.652 nan 8.190 nan 0.000 0.484 80 N N 5.439 124.140 118.700 0.002 0.000 2.395 80 N HA 0.271 5.011 4.740 -0.000 0.000 0.246 80 N C -0.283 175.227 175.510 0.001 0.000 1.246 80 N CA 0.556 53.606 53.050 -0.001 0.000 0.879 80 N CB 0.330 38.818 38.487 0.003 0.000 1.098 80 N HN 0.860 nan 8.380 nan 0.000 0.444 81 L N 0.000 121.222 121.223 -0.002 0.000 2.949 81 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 81 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 81 L CB 0.000 42.060 42.059 0.002 0.000 0.961 81 L HN 0.000 nan 8.230 nan 0.000 0.502