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_C 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 0.000 174.895 174.900 -0.009 0.000 0.946 2 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 5 V N -1.673 118.113 119.914 -0.213 0.000 3.078 5 V HA 0.836 4.956 4.120 -0.000 0.000 0.311 5 V C -0.785 175.058 176.094 -0.418 0.000 1.138 5 V CA -0.661 61.477 62.300 -0.271 0.000 1.007 5 V CB 2.595 34.313 31.823 -0.175 0.000 1.045 5 V HN 0.832 nan 8.190 nan 0.000 0.432 6 E N 1.713 121.705 120.200 -0.347 0.000 2.187 6 E HA 0.581 4.931 4.350 -0.000 0.000 0.268 6 E C -1.870 174.559 176.600 -0.284 0.000 0.896 6 E CA -0.761 55.418 56.400 -0.370 0.000 0.766 6 E CB 1.589 31.159 29.700 -0.217 0.000 1.142 6 E HN 0.631 nan 8.360 nan 0.000 0.408 7 F N 2.692 122.587 119.950 -0.092 0.000 2.405 7 F HA 0.367 4.894 4.527 -0.000 0.000 0.355 7 F C 0.180 175.869 175.800 -0.184 0.000 1.121 7 F CA -0.848 57.081 58.000 -0.118 0.000 1.112 7 F CB 0.791 39.754 39.000 -0.062 0.000 1.126 7 F HN 0.342 nan 8.300 nan 0.000 0.481 8 N N 0.211 118.831 118.700 -0.134 0.000 2.321 8 N HA 0.357 5.097 4.740 -0.000 0.000 0.299 8 N C 0.461 175.907 175.510 -0.106 0.000 1.048 8 N CA -0.386 52.527 53.050 -0.229 0.000 0.836 8 N CB 1.830 39.961 38.487 -0.593 0.000 1.269 8 N HN 0.631 nan 8.380 nan 0.000 0.486 9 T N -1.022 113.519 114.554 -0.021 0.000 3.001 9 T HA 0.312 4.662 4.350 -0.000 0.000 0.251 9 T C 0.042 174.767 174.700 0.042 0.000 1.040 9 T CA 0.272 62.381 62.100 0.015 0.000 0.985 9 T CB 0.097 68.968 68.868 0.005 0.000 1.011 9 T HN 0.144 nan 8.240 nan 0.000 0.509 10 L N 1.183 122.440 121.223 0.057 0.000 2.393 10 L HA 0.563 4.903 4.340 -0.000 0.000 0.260 10 L C -0.902 176.036 176.870 0.113 0.000 1.002 10 L CA -1.072 53.800 54.840 0.052 0.000 0.818 10 L CB 2.342 44.405 42.059 0.007 0.000 1.369 10 L HN 0.083 nan 8.230 nan 0.000 0.412 11 I N 3.013 123.587 120.570 0.006 0.000 2.301 11 I HA 0.273 4.443 4.170 -0.000 0.000 0.292 11 I C -0.367 175.703 176.117 -0.078 0.000 1.046 11 I CA -0.347 60.903 61.300 -0.084 0.000 1.282 11 I CB 1.200 38.954 38.000 -0.409 0.000 1.409 11 I HN 0.137 nan 8.210 nan 0.000 0.484 12 V N 6.216 126.125 119.914 -0.008 0.000 2.293 12 V HA 0.195 4.315 4.120 -0.000 0.000 0.275 12 V C 0.571 176.665 176.094 -0.000 0.000 1.021 12 V CA -0.602 61.694 62.300 -0.007 0.000 0.815 12 V CB 1.418 33.249 31.823 0.013 0.000 1.025 12 V HN 0.839 nan 8.190 nan 0.000 0.448 13 T N 1.953 116.498 114.554 -0.015 0.000 2.727 13 T HA 0.302 4.652 4.350 -0.000 0.000 0.298 13 T C 0.486 175.197 174.700 0.019 0.000 0.942 13 T CA -0.859 61.248 62.100 0.012 0.000 0.997 13 T CB 0.708 69.582 68.868 0.010 0.000 0.917 13 T HN 0.341 nan 8.240 nan 0.000 0.487 14 K N 2.775 123.193 120.400 0.030 0.000 3.077 14 K HA 0.183 4.503 4.320 -0.000 0.000 0.269 14 K C 1.646 178.263 176.600 0.029 0.000 0.973 14 K CA 0.403 56.708 56.287 0.031 0.000 1.162 14 K CB -0.813 31.707 32.500 0.032 0.000 1.079 14 K HN 1.147 nan 8.250 nan 0.000 0.456 15 G N 1.836 110.650 108.800 0.022 0.000 2.168 15 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.263 15 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.263 15 G C 0.625 175.542 174.900 0.028 0.000 0.977 15 G CA 0.915 46.027 45.100 0.020 0.000 0.659 15 G HN 0.563 nan 8.290 nan 0.000 0.533 16 K N 0.390 120.811 120.400 0.036 0.000 2.397 16 K HA 0.334 4.654 4.320 -0.000 0.000 0.202 16 K C 0.764 177.401 176.600 0.061 0.000 1.022 16 K CA 0.126 56.440 56.287 0.044 0.000 1.141 16 K CB 0.369 32.895 32.500 0.042 0.000 0.857 16 K HN 0.510 nan 8.250 nan 0.000 0.514 17 E N 1.383 121.623 120.200 0.066 0.000 2.373 17 E HA 0.139 4.489 4.350 -0.000 0.000 0.263 17 E C -0.728 175.942 176.600 0.117 0.000 1.073 17 E CA -0.606 55.853 56.400 0.099 0.000 0.894 17 E CB 1.387 31.142 29.700 0.092 0.000 1.008 17 E HN -0.058 nan 8.360 nan 0.000 0.420 18 V N 2.501 122.499 119.914 0.141 0.000 2.531 18 V HA 0.346 4.466 4.120 -0.000 0.000 0.301 18 V C -0.023 176.155 176.094 0.138 0.000 1.034 18 V CA -1.089 61.288 62.300 0.128 0.000 0.865 18 V CB 1.454 33.313 31.823 0.060 0.000 0.995 18 V HN 0.741 nan 8.190 nan 0.000 0.424 19 R N 4.642 125.210 120.500 0.113 0.000 2.265 19 R HA 0.580 4.920 4.340 -0.000 0.000 0.314 19 R C 0.464 176.652 176.300 -0.187 0.000 1.053 19 R CA -0.464 55.512 56.100 -0.206 0.000 0.931 19 R CB 0.637 30.725 30.300 -0.353 0.000 1.024 19 R HN 0.820 nan 8.270 nan 0.000 0.457 20 I N -2.834 117.591 120.570 -0.242 0.000 3.941 20 I HA 0.364 4.534 4.170 -0.000 0.000 0.321 20 I C -0.181 175.833 176.117 -0.171 0.000 1.284 20 I CA 0.022 61.228 61.300 -0.157 0.000 1.226 20 I CB 0.185 38.111 38.000 -0.122 0.000 1.045 20 I HN 0.549 nan 8.210 nan 0.000 0.420 21 D N 1.047 121.294 120.400 -0.254 0.000 3.561 21 D HA 0.097 4.737 4.640 -0.000 0.000 0.302 21 D C 0.707 176.850 176.300 -0.262 0.000 1.417 21 D CA 0.316 54.189 54.000 -0.211 0.000 0.994 21 D CB 0.760 41.449 40.800 -0.184 0.000 1.358 21 D HN 0.212 nan 8.370 nan 0.000 0.626 22 E N -0.051 120.022 120.200 -0.212 0.000 2.060 22 E HA 0.051 4.401 4.350 -0.000 0.000 0.189 22 E C 0.851 177.299 176.600 -0.252 0.000 0.974 22 E CA 1.004 57.293 56.400 -0.185 0.000 0.808 22 E CB 0.058 29.698 29.700 -0.099 0.000 0.768 22 E HN 0.224 nan 8.360 nan 0.000 0.453 23 N N 0.540 119.091 118.700 -0.249 0.000 2.171 23 N HA 0.229 4.969 4.740 -0.000 0.000 0.212 23 N C -0.293 175.032 175.510 -0.308 0.000 1.184 23 N CA -0.218 52.717 53.050 -0.192 0.000 0.888 23 N CB 0.954 39.430 38.487 -0.018 0.000 1.038 23 N HN 0.264 nan 8.380 nan 0.000 0.517 24 I N -1.311 118.969 120.570 -0.483 0.000 2.377 24 I HA 0.538 4.708 4.170 -0.000 0.000 0.293 24 I C -1.054 174.615 176.117 -0.746 0.000 0.987 24 I CA -0.658 60.389 61.300 -0.421 0.000 1.185 24 I CB 0.627 38.489 38.000 -0.231 0.000 1.341 24 I HN -0.277 nan 8.210 nan 0.000 0.455 25 F N 2.527 122.164 119.950 -0.522 0.000 2.613 25 F HA 0.744 5.271 4.527 -0.000 0.000 0.342 25 F C 0.445 175.933 175.800 -0.520 0.000 1.066 25 F CA -0.660 57.002 58.000 -0.564 0.000 1.002 25 F CB 2.207 40.739 39.000 -0.780 0.000 1.319 25 F HN 0.587 nan 8.300 nan 0.000 0.495 26 T N 0.183 114.686 114.554 -0.084 0.000 2.886 26 T HA 0.690 5.040 4.350 -0.000 0.000 0.292 26 T C -1.383 173.370 174.700 0.088 0.000 1.012 26 T CA -0.699 61.394 62.100 -0.011 0.000 0.982 26 T CB 1.498 70.366 68.868 0.000 0.000 1.018 26 T HN 0.646 nan 8.240 nan 0.000 0.451 27 L N 1.850 123.161 121.223 0.147 0.000 2.410 27 L HA 0.593 4.933 4.340 -0.000 0.000 0.270 27 L C -0.641 176.293 176.870 0.108 0.000 0.983 27 L CA -0.698 54.234 54.840 0.154 0.000 0.822 27 L CB 2.163 44.352 42.059 0.217 0.000 1.285 27 L HN 0.888 nan 8.230 nan 0.000 0.409 28 E N 4.420 124.676 120.200 0.093 0.000 2.133 28 E HA 0.339 4.689 4.350 -0.000 0.000 0.274 28 E C -1.179 175.472 176.600 0.085 0.000 0.930 28 E CA -0.724 55.729 56.400 0.089 0.000 0.770 28 E CB 1.251 30.992 29.700 0.069 0.000 1.104 28 E HN 0.310 nan 8.360 nan 0.000 0.403 29 K N 2.576 123.039 120.400 0.105 0.000 2.281 29 K HA 0.284 4.604 4.320 -0.000 0.000 0.242 29 K C -0.795 175.825 176.600 0.033 0.000 0.971 29 K CA -0.789 55.552 56.287 0.090 0.000 0.834 29 K CB 1.540 34.139 32.500 0.166 0.000 1.181 29 K HN 0.591 nan 8.250 nan 0.000 0.435 30 D N 0.412 120.806 120.400 -0.011 0.000 2.256 30 D HA 0.392 5.032 4.640 -0.000 0.000 0.250 30 D C 0.212 176.427 176.300 -0.141 0.000 1.093 30 D CA 0.884 54.838 54.000 -0.077 0.000 0.882 30 D CB 0.939 41.697 40.800 -0.070 0.000 1.185 30 D HN 0.645 nan 8.370 nan 0.000 0.437 31 G N 2.135 110.771 108.800 -0.274 0.000 2.733 31 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.686 31 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.686 31 G C -0.917 173.700 174.900 -0.472 0.000 1.373 31 G CA -0.782 44.061 45.100 -0.429 0.000 0.838 31 G HN 0.413 nan 8.290 nan 0.000 0.588 32 Y N 1.067 121.127 120.300 -0.400 0.000 2.624 32 Y HA 0.523 5.073 4.550 0.000 0.000 0.354 32 Y C 1.407 177.046 175.900 -0.435 0.000 1.051 32 Y CA -0.176 57.452 58.100 -0.786 0.000 1.377 32 Y CB 0.541 38.180 38.460 -1.368 0.000 1.168 32 Y HN 0.546 nan 8.280 nan 0.000 0.525 33 R N 1.090 121.650 120.500 0.101 0.000 2.536 33 R HA 0.678 5.018 4.340 -0.000 0.000 0.279 33 R C -1.107 175.483 176.300 0.484 0.000 1.001 33 R CA -0.807 55.407 56.100 0.190 0.000 1.027 33 R CB 1.304 31.686 30.300 0.137 0.000 1.096 33 R HN 0.362 nan 8.270 nan 0.000 0.502 34 V N 3.779 123.867 119.914 0.289 0.000 2.384 34 V HA 0.391 4.510 4.120 -0.000 0.000 0.287 34 V C -1.123 175.020 176.094 0.081 0.000 1.020 34 V CA -0.573 61.955 62.300 0.380 0.000 0.850 34 V CB 0.870 33.056 31.823 0.604 0.000 0.987 34 V HN 0.592 nan 8.190 nan 0.000 0.436 35 Y N 4.366 124.781 120.300 0.192 0.000 2.446 35 Y HA 0.612 5.161 4.550 -0.000 0.000 0.345 35 Y C -1.472 174.463 175.900 0.059 0.000 0.984 35 Y CA -2.019 56.148 58.100 0.112 0.000 1.058 35 Y CB 1.464 39.982 38.460 0.097 0.000 1.220 35 Y HN 0.538 nan 8.280 nan 0.000 0.455 39 I N 3.516 124.104 120.570 0.031 0.000 2.385 39 I HA 0.355 4.525 4.170 -0.000 0.000 0.294 39 I C -1.899 174.237 176.117 0.031 0.000 0.988 39 I CA -2.018 59.298 61.300 0.026 0.000 1.265 39 I CB 0.954 38.967 38.000 0.022 0.000 1.388 39 I HN -0.071 nan 8.210 nan 0.000 0.480 43 V N -0.639 119.218 119.914 -0.095 0.000 2.656 43 V HA 0.986 5.105 4.120 -0.000 0.000 0.307 43 V C -0.740 175.304 176.094 -0.084 0.000 1.051 43 V CA -0.737 61.487 62.300 -0.127 0.000 0.893 43 V CB 1.912 33.625 31.823 -0.184 0.000 0.999 43 V HN 0.716 nan 8.190 nan 0.000 0.426 44 R N 2.268 122.727 120.500 -0.069 0.000 2.739 44 R HA 0.650 4.990 4.340 -0.000 0.000 0.271 44 R C -0.126 176.164 176.300 -0.018 0.000 1.010 44 R CA -0.989 55.090 56.100 -0.034 0.000 0.897 44 R CB 1.869 32.158 30.300 -0.018 0.000 1.236 44 R HN 0.486 nan 8.270 nan 0.000 0.466 45 K N 0.305 120.707 120.400 0.003 0.000 2.062 45 K HA 0.049 4.369 4.320 -0.000 0.000 0.205 45 K C 0.269 176.893 176.600 0.040 0.000 1.051 45 K CA 1.620 57.916 56.287 0.015 0.000 0.941 45 K CB 0.132 32.643 32.500 0.019 0.000 0.719 45 K HN 0.580 nan 8.250 nan 0.000 0.440 46 T N -1.195 113.401 114.554 0.069 0.000 2.907 46 T HA 0.216 4.566 4.350 -0.000 0.000 0.292 46 T C 0.472 175.231 174.700 0.099 0.000 1.043 46 T CA -0.820 61.352 62.100 0.120 0.000 1.003 46 T CB 1.401 70.411 68.868 0.237 0.000 1.084 46 T HN 0.128 nan 8.240 nan 0.000 0.483 47 K N 2.451 122.872 120.400 0.035 0.000 2.074 47 K HA -0.063 4.257 4.320 -0.000 0.000 0.209 47 K C 0.375 176.938 176.600 -0.061 0.000 1.048 47 K CA 1.284 57.530 56.287 -0.069 0.000 0.926 47 K CB -0.307 32.079 32.500 -0.190 0.000 0.713 47 K HN 0.551 nan 8.250 nan 0.000 0.444 51 K N 0.757 121.108 120.400 -0.083 0.000 2.265 51 K HA 0.340 4.659 4.320 -0.000 0.000 0.267 51 K C 0.133 176.698 176.600 -0.058 0.000 0.994 51 K CA 0.141 56.321 56.287 -0.179 0.000 0.860 51 K CB 1.526 33.716 32.500 -0.517 0.000 1.099 51 K HN 0.479 nan 8.250 nan 0.000 0.448 52 S N 2.364 118.051 115.700 -0.023 0.000 2.503 52 S HA 0.297 4.767 4.470 -0.000 0.000 0.215 52 S C 0.460 175.090 174.600 0.049 0.000 1.003 52 S CA 0.626 58.843 58.200 0.029 0.000 0.910 52 S CB 0.135 63.332 63.200 -0.005 0.000 0.790 52 S HN 0.909 nan 8.310 nan 0.000 0.514 53 G N -0.755 108.055 108.800 0.017 0.000 2.327 53 G HA2 0.357 4.317 3.960 -0.000 0.000 0.291 53 G HA3 0.357 4.317 3.960 -0.000 0.000 0.291 53 G C -1.476 173.427 174.900 0.006 0.000 1.290 53 G CA -0.370 44.755 45.100 0.042 0.000 0.857 53 G HN 0.171 nan 8.290 nan 0.000 0.520 54 T N -0.023 114.551 114.554 0.034 0.000 2.863 54 T HA 0.882 5.232 4.350 -0.000 0.000 0.285 54 T C 0.086 174.814 174.700 0.047 0.000 1.009 54 T CA 0.472 62.586 62.100 0.023 0.000 0.989 54 T CB 1.544 70.434 68.868 0.037 0.000 1.004 54 T HN 1.791 nan 8.240 nan 0.000 0.455 55 A N 2.150 124.987 122.820 0.027 0.000 2.583 55 A HA 0.855 5.174 4.320 -0.000 0.000 0.289 55 A C -1.628 175.996 177.584 0.065 0.000 1.151 55 A CA -0.893 51.195 52.037 0.085 0.000 0.695 55 A CB 1.514 20.564 19.000 0.083 0.000 1.290 55 A HN 0.736 nan 8.150 nan 0.000 0.419 56 E N 0.186 120.457 120.200 0.120 0.000 2.281 56 E HA 0.431 4.781 4.350 -0.000 0.000 0.266 56 E C -1.404 175.269 176.600 0.123 0.000 0.893 56 E CA -0.670 55.785 56.400 0.091 0.000 0.798 56 E CB 2.181 31.926 29.700 0.075 0.000 1.245 56 E HN 0.420 nan 8.360 nan 0.000 0.410 57 V N 4.134 124.104 119.914 0.093 0.000 2.540 57 V HA -0.091 4.029 4.120 -0.000 0.000 0.297 57 V C 0.981 177.121 176.094 0.076 0.000 1.024 57 V CA 0.485 62.844 62.300 0.100 0.000 1.105 57 V CB 0.828 32.685 31.823 0.057 0.000 0.938 57 V HN 0.747 nan 8.190 nan 0.000 0.482 58 Q N 3.220 123.063 119.800 0.071 0.000 2.349 58 Q HA 0.217 4.557 4.340 -0.000 0.000 0.209 58 Q C 0.639 176.652 176.000 0.022 0.000 0.920 58 Q CA 0.569 56.395 55.803 0.038 0.000 0.901 58 Q CB 0.692 29.445 28.738 0.025 0.000 1.021 58 Q HN 0.762 nan 8.270 nan 0.000 0.519 59 K N -0.094 120.322 120.400 0.027 0.000 2.532 59 K HA 0.579 4.899 4.320 -0.000 0.000 0.265 59 K C -2.035 174.578 176.600 0.023 0.000 0.948 59 K CA -0.584 55.710 56.287 0.012 0.000 0.842 59 K CB 1.934 34.437 32.500 0.004 0.000 1.392 59 K HN 0.033 nan 8.250 nan 0.000 0.436 60 L N 3.416 124.641 121.223 0.003 0.000 2.464 60 L HA 0.465 4.805 4.340 -0.000 0.000 0.266 60 L C -1.863 174.987 176.870 -0.033 0.000 0.965 60 L CA -0.117 54.735 54.840 0.021 0.000 0.833 60 L CB 1.848 43.929 42.059 0.037 0.000 1.296 60 L HN 0.831 nan 8.230 nan 0.000 0.405 61 Q N 3.124 122.956 119.800 0.053 0.000 2.421 61 Q HA 0.546 4.886 4.340 -0.000 0.000 0.280 61 Q C -2.038 174.148 176.000 0.311 0.000 1.085 61 Q CA -0.908 54.931 55.803 0.060 0.000 0.807 61 Q CB 2.246 31.030 28.738 0.077 0.000 1.405 61 Q HN 0.483 nan 8.270 nan 0.000 0.419 62 W N 0.999 122.367 121.300 0.113 0.000 2.632 62 W HA 0.643 5.303 4.660 0.000 0.000 0.328 62 W C -0.518 176.099 176.519 0.164 0.000 1.044 62 W CA -0.573 56.883 57.345 0.186 0.000 1.225 62 W CB 1.897 31.394 29.460 0.060 0.000 1.396 62 W HN 0.925 nan 8.180 nan 0.000 0.499 63 E N 1.193 121.675 120.200 0.470 0.000 2.537 63 E HA 0.174 4.524 4.350 -0.000 0.000 0.301 63 E C -1.074 175.681 176.600 0.259 0.000 0.990 63 E CA -0.376 56.203 56.400 0.298 0.000 0.828 63 E CB 0.910 30.725 29.700 0.191 0.000 1.243 63 E HN 0.526 nan 8.360 nan 0.000 0.414 64 E N 2.763 123.097 120.200 0.223 0.000 2.246 64 E HA -0.286 4.064 4.350 -0.000 0.000 0.173 64 E C 0.710 177.330 176.600 0.033 0.000 1.532 64 E CA 0.848 57.327 56.400 0.132 0.000 0.672 64 E CB -1.433 28.311 29.700 0.074 0.000 1.078 64 E HN 1.052 nan 8.360 nan 0.000 0.338 65 G N 0.529 109.317 108.800 -0.020 0.000 2.216 65 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.269 65 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.269 65 G C 0.367 174.852 174.900 -0.691 0.000 0.981 65 G CA 1.329 46.047 45.100 -0.636 0.000 0.658 65 G HN 0.425 nan 8.290 nan 0.000 0.539 66 R N -0.966 119.368 120.500 -0.277 0.000 2.873 66 R HA 0.734 5.074 4.340 -0.000 0.000 0.264 66 R C -0.645 175.698 176.300 0.071 0.000 1.026 66 R CA -0.093 55.926 56.100 -0.135 0.000 1.002 66 R CB 1.742 32.025 30.300 -0.029 0.000 1.174 66 R HN 0.162 nan 8.270 nan 0.000 0.488 67 T N 1.043 115.677 114.554 0.134 0.000 2.881 67 T HA 0.504 4.854 4.350 -0.000 0.000 0.290 67 T C -1.103 173.750 174.700 0.256 0.000 1.000 67 T CA -0.708 61.594 62.100 0.336 0.000 0.978 67 T CB 0.866 70.001 68.868 0.445 0.000 0.997 67 T HN 0.528 nan 8.240 nan 0.000 0.443 68 I N 7.676 128.392 120.570 0.242 0.000 2.418 68 I HA 0.632 4.802 4.170 -0.000 0.000 0.287 68 I C -0.703 175.495 176.117 0.136 0.000 1.008 68 I CA -1.428 59.967 61.300 0.159 0.000 1.104 68 I CB 0.895 38.967 38.000 0.120 0.000 1.264 68 I HN 0.771 nan 8.210 nan 0.000 0.438 69 I N 3.661 124.287 120.570 0.093 0.000 2.607 69 I HA 0.606 4.776 4.170 -0.000 0.000 0.305 69 I C -0.773 175.397 176.117 0.088 0.000 0.995 69 I CA -0.408 60.926 61.300 0.056 0.000 1.148 69 I CB 2.091 40.033 38.000 -0.096 0.000 1.323 69 I HN 0.404 nan 8.210 nan 0.000 0.461 70 T N 4.671 119.269 114.554 0.075 0.000 2.833 70 T HA 0.494 4.844 4.350 -0.000 0.000 0.297 70 T C -0.884 173.871 174.700 0.091 0.000 1.015 70 T CA -0.360 61.759 62.100 0.033 0.000 0.963 70 T CB 0.344 69.209 68.868 -0.005 0.000 0.955 70 T HN 0.596 nan 8.240 nan 0.000 0.449 71 Y N 0.400 120.721 120.300 0.035 0.000 2.549 71 Y HA 0.756 5.305 4.550 -0.000 0.000 0.339 71 Y C -0.248 175.716 175.900 0.108 0.000 1.053 71 Y CA -1.617 56.510 58.100 0.046 0.000 1.105 71 Y CB 1.399 39.868 38.460 0.016 0.000 1.258 71 Y HN 0.351 nan 8.280 nan 0.000 0.478 72 K N 3.113 123.664 120.400 0.250 0.000 2.293 72 K HA 0.408 4.728 4.320 -0.000 0.000 0.267 72 K C -1.656 175.123 176.600 0.298 0.000 1.010 72 K CA -0.817 55.575 56.287 0.175 0.000 0.875 72 K CB 0.975 33.531 32.500 0.094 0.000 1.106 72 K HN 0.845 nan 8.250 nan 0.000 0.450 73 L N 5.243 126.688 121.223 0.371 0.000 2.369 73 L HA 0.112 4.452 4.340 -0.000 0.000 0.279 73 L C 1.076 178.068 176.870 0.204 0.000 1.108 73 L CA 0.734 55.782 54.840 0.347 0.000 0.852 73 L CB 1.005 43.329 42.059 0.441 0.000 1.169 73 L HN 0.856 nan 8.230 nan 0.000 0.452 74 T N -0.717 113.925 114.554 0.147 0.000 3.060 74 T HA 0.318 4.668 4.350 -0.000 0.000 0.249 74 T C 0.308 175.059 174.700 0.086 0.000 1.079 74 T CA 0.378 62.538 62.100 0.100 0.000 1.013 74 T CB -0.237 68.677 68.868 0.078 0.000 0.975 74 T HN 0.695 nan 8.240 nan 0.000 0.518 75 S N -0.042 115.714 115.700 0.094 0.000 2.622 75 S HA 0.593 5.063 4.470 -0.000 0.000 0.275 75 S C -1.945 172.707 174.600 0.086 0.000 1.112 75 S CA -1.196 57.053 58.200 0.082 0.000 0.837 75 S CB 0.757 64.001 63.200 0.072 0.000 1.082 75 S HN 0.100 nan 8.310 nan 0.000 0.456 76 L N 2.114 123.386 121.223 0.081 0.000 2.334 76 L HA 0.673 5.013 4.340 -0.000 0.000 0.273 76 L C 0.988 177.925 176.870 0.111 0.000 1.013 76 L CA -0.377 54.514 54.840 0.085 0.000 0.816 76 L CB 1.273 43.369 42.059 0.063 0.000 1.278 76 L HN 1.048 nan 8.230 nan 0.000 0.431 77 H N 0.468 119.545 119.070 0.012 0.000 2.591 77 H HA 0.247 4.803 4.556 -0.000 0.000 0.333 77 H C 0.349 175.682 175.328 0.009 0.000 1.222 77 H CA 0.903 56.957 56.048 0.010 0.000 1.819 77 H CB 0.358 30.125 29.762 0.007 0.000 1.581 77 H HN 0.536 nan 8.280 nan 0.000 0.682 78 S N 1.363 117.057 115.700 -0.010 0.000 4.069 78 S HA 0.119 4.589 4.470 -0.000 0.000 0.192 78 S C -0.378 174.216 174.600 -0.010 0.000 1.441 78 S CA -0.110 58.048 58.200 -0.070 0.000 0.994 78 S CB -0.759 62.450 63.200 0.016 0.000 1.456 78 S HN 0.385 nan 8.310 nan 0.000 0.458 79 V N 3.754 123.660 119.914 -0.013 0.000 2.393 79 V HA 0.112 4.232 4.120 -0.000 0.000 0.257 79 V C 0.401 176.492 176.094 -0.005 0.000 1.040 79 V CA -0.491 61.811 62.300 0.003 0.000 1.097 79 V CB -0.674 31.154 31.823 0.009 0.000 1.101 79 V HN 0.625 nan 8.190 nan 0.000 0.479 80 N N 5.478 124.178 118.700 -0.000 0.000 2.395 80 N HA 0.275 5.015 4.740 -0.000 0.000 0.246 80 N C -0.232 175.277 175.510 -0.001 0.000 1.246 80 N CA 0.345 53.394 53.050 -0.003 0.000 0.879 80 N CB 0.325 38.812 38.487 0.000 0.000 1.098 80 N HN 0.816 nan 8.380 nan 0.000 0.444 81 L N 0.000 121.221 121.223 -0.004 0.000 2.949 81 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 81 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 81 L CB 0.000 42.060 42.059 0.001 0.000 0.961 81 L HN 0.000 nan 8.230 nan 0.000 0.502