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_A 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 0.000 174.896 174.900 -0.007 0.000 0.946 2 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 5 V N -1.834 117.945 119.914 -0.225 0.000 3.114 5 V HA 0.844 4.963 4.120 -0.000 0.000 0.308 5 V C -0.818 175.018 176.094 -0.431 0.000 1.168 5 V CA -0.666 61.459 62.300 -0.292 0.000 1.015 5 V CB 2.565 34.266 31.823 -0.205 0.000 1.050 5 V HN 0.850 nan 8.190 nan 0.000 0.433 6 E N 1.602 121.588 120.200 -0.358 0.000 2.187 6 E HA 0.588 4.938 4.350 -0.000 0.000 0.268 6 E C -1.898 174.533 176.600 -0.282 0.000 0.896 6 E CA -0.756 55.426 56.400 -0.364 0.000 0.766 6 E CB 1.628 31.200 29.700 -0.213 0.000 1.142 6 E HN 0.629 nan 8.360 nan 0.000 0.408 7 F N 2.715 122.611 119.950 -0.090 0.000 2.405 7 F HA 0.372 4.899 4.527 -0.000 0.000 0.355 7 F C 0.176 175.867 175.800 -0.183 0.000 1.121 7 F CA -0.790 57.140 58.000 -0.117 0.000 1.112 7 F CB 0.828 39.792 39.000 -0.059 0.000 1.126 7 F HN 0.345 nan 8.300 nan 0.000 0.481 8 N N 0.125 118.743 118.700 -0.137 0.000 2.361 8 N HA 0.385 5.125 4.740 -0.000 0.000 0.302 8 N C 0.463 175.921 175.510 -0.086 0.000 1.074 8 N CA -0.398 52.520 53.050 -0.221 0.000 0.850 8 N CB 1.783 39.914 38.487 -0.593 0.000 1.228 8 N HN 0.637 nan 8.380 nan 0.000 0.491 9 T N -1.188 113.362 114.554 -0.006 0.000 3.001 9 T HA 0.329 4.679 4.350 -0.000 0.000 0.251 9 T C -0.011 174.720 174.700 0.052 0.000 1.040 9 T CA 0.224 62.340 62.100 0.025 0.000 0.985 9 T CB 0.099 68.970 68.868 0.006 0.000 1.011 9 T HN 0.140 nan 8.240 nan 0.000 0.509 10 L N 1.239 122.505 121.223 0.071 0.000 2.409 10 L HA 0.562 4.901 4.340 -0.000 0.000 0.262 10 L C -0.944 175.994 176.870 0.114 0.000 0.992 10 L CA -1.057 53.817 54.840 0.057 0.000 0.817 10 L CB 2.353 44.414 42.059 0.002 0.000 1.350 10 L HN 0.084 nan 8.230 nan 0.000 0.411 11 I N 3.093 123.662 120.570 -0.001 0.000 2.301 11 I HA 0.261 4.431 4.170 -0.000 0.000 0.292 11 I C -0.330 175.738 176.117 -0.083 0.000 1.046 11 I CA -0.325 60.921 61.300 -0.090 0.000 1.282 11 I CB 1.160 38.924 38.000 -0.393 0.000 1.409 11 I HN 0.140 nan 8.210 nan 0.000 0.484 12 V N 6.244 126.151 119.914 -0.012 0.000 2.293 12 V HA 0.183 4.303 4.120 -0.000 0.000 0.275 12 V C 0.578 176.669 176.094 -0.006 0.000 1.021 12 V CA -0.617 61.674 62.300 -0.014 0.000 0.815 12 V CB 1.300 33.127 31.823 0.007 0.000 1.025 12 V HN 0.836 nan 8.190 nan 0.000 0.448 13 T N 1.834 116.373 114.554 -0.025 0.000 2.747 13 T HA 0.293 4.643 4.350 -0.000 0.000 0.301 13 T C 0.481 175.189 174.700 0.013 0.000 0.952 13 T CA -0.854 61.248 62.100 0.002 0.000 0.983 13 T CB 0.652 69.516 68.868 -0.007 0.000 0.930 13 T HN 0.350 nan 8.240 nan 0.000 0.494 14 K N 2.777 123.193 120.400 0.027 0.000 3.077 14 K HA 0.178 4.498 4.320 -0.000 0.000 0.269 14 K C 1.625 178.241 176.600 0.028 0.000 0.973 14 K CA 0.391 56.696 56.287 0.030 0.000 1.162 14 K CB -0.809 31.711 32.500 0.034 0.000 1.079 14 K HN 1.142 nan 8.250 nan 0.000 0.456 15 G N 1.932 110.744 108.800 0.021 0.000 2.155 15 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.257 15 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.257 15 G C 0.583 175.501 174.900 0.030 0.000 0.983 15 G CA 0.943 46.055 45.100 0.019 0.000 0.676 15 G HN 0.573 nan 8.290 nan 0.000 0.528 16 K N 0.318 120.740 120.400 0.037 0.000 2.397 16 K HA 0.341 4.660 4.320 -0.000 0.000 0.202 16 K C 0.737 177.376 176.600 0.065 0.000 1.022 16 K CA 0.073 56.388 56.287 0.047 0.000 1.141 16 K CB 0.404 32.931 32.500 0.045 0.000 0.857 16 K HN 0.517 nan 8.250 nan 0.000 0.514 17 E N 1.326 121.569 120.200 0.072 0.000 2.349 17 E HA 0.163 4.513 4.350 -0.000 0.000 0.265 17 E C -0.741 175.939 176.600 0.133 0.000 1.064 17 E CA -0.653 55.814 56.400 0.112 0.000 0.886 17 E CB 1.446 31.214 29.700 0.114 0.000 1.036 17 E HN -0.062 nan 8.360 nan 0.000 0.413 18 V N 2.450 122.458 119.914 0.158 0.000 2.588 18 V HA 0.358 4.478 4.120 -0.000 0.000 0.304 18 V C -0.043 176.136 176.094 0.143 0.000 1.042 18 V CA -1.094 61.288 62.300 0.136 0.000 0.877 18 V CB 1.495 33.357 31.823 0.065 0.000 0.996 18 V HN 0.740 nan 8.190 nan 0.000 0.425 19 R N 4.512 125.075 120.500 0.106 0.000 2.308 19 R HA 0.606 4.946 4.340 -0.000 0.000 0.305 19 R C 0.428 176.612 176.300 -0.194 0.000 1.053 19 R CA -0.499 55.465 56.100 -0.226 0.000 0.957 19 R CB 0.700 30.781 30.300 -0.365 0.000 1.022 19 R HN 0.817 nan 8.270 nan 0.000 0.461 20 I N -3.001 117.418 120.570 -0.252 0.000 4.070 20 I HA 0.387 4.556 4.170 -0.000 0.000 0.328 20 I C -0.222 175.791 176.117 -0.173 0.000 1.298 20 I CA -0.022 61.182 61.300 -0.161 0.000 1.173 20 I CB 0.236 38.161 38.000 -0.126 0.000 1.051 20 I HN 0.538 nan 8.210 nan 0.000 0.409 21 D N 1.076 121.323 120.400 -0.256 0.000 3.344 21 D HA 0.103 4.742 4.640 -0.000 0.000 0.308 21 D C 0.690 176.833 176.300 -0.261 0.000 1.356 21 D CA 0.300 54.173 54.000 -0.212 0.000 0.998 21 D CB 0.789 41.478 40.800 -0.185 0.000 1.370 21 D HN 0.211 nan 8.370 nan 0.000 0.610 22 E N -0.037 120.038 120.200 -0.209 0.000 2.042 22 E HA 0.039 4.389 4.350 -0.000 0.000 0.189 22 E C 0.879 177.330 176.600 -0.247 0.000 0.974 22 E CA 1.029 57.321 56.400 -0.181 0.000 0.806 22 E CB 0.034 29.676 29.700 -0.096 0.000 0.769 22 E HN 0.226 nan 8.360 nan 0.000 0.451 23 N N 0.560 119.113 118.700 -0.244 0.000 2.171 23 N HA 0.224 4.964 4.740 -0.000 0.000 0.212 23 N C -0.213 175.102 175.510 -0.325 0.000 1.184 23 N CA -0.217 52.719 53.050 -0.189 0.000 0.888 23 N CB 0.868 39.344 38.487 -0.017 0.000 1.038 23 N HN 0.267 nan 8.380 nan 0.000 0.517 24 I N -1.325 118.945 120.570 -0.501 0.000 2.359 24 I HA 0.528 4.697 4.170 -0.000 0.000 0.294 24 I C -1.020 174.615 176.117 -0.805 0.000 0.987 24 I CA -0.656 60.368 61.300 -0.460 0.000 1.225 24 I CB 0.634 38.483 38.000 -0.253 0.000 1.366 24 I HN -0.278 nan 8.210 nan 0.000 0.466 25 F N 2.483 122.085 119.950 -0.580 0.000 2.631 25 F HA 0.755 5.282 4.527 -0.000 0.000 0.350 25 F C 0.434 175.924 175.800 -0.518 0.000 1.080 25 F CA -0.638 57.011 58.000 -0.584 0.000 1.026 25 F CB 2.182 40.721 39.000 -0.769 0.000 1.347 25 F HN 0.599 nan 8.300 nan 0.000 0.501 26 T N 0.070 114.585 114.554 -0.064 0.000 2.916 26 T HA 0.690 5.040 4.350 -0.000 0.000 0.298 26 T C -1.436 173.330 174.700 0.109 0.000 1.031 26 T CA -0.700 61.404 62.100 0.007 0.000 0.993 26 T CB 1.509 70.381 68.868 0.007 0.000 1.045 26 T HN 0.654 nan 8.240 nan 0.000 0.454 27 L N 1.770 123.085 121.223 0.154 0.000 2.410 27 L HA 0.602 4.941 4.340 -0.000 0.000 0.270 27 L C -0.643 176.294 176.870 0.111 0.000 0.983 27 L CA -0.708 54.223 54.840 0.152 0.000 0.822 27 L CB 2.182 44.355 42.059 0.189 0.000 1.285 27 L HN 0.891 nan 8.230 nan 0.000 0.409 28 E N 4.331 124.590 120.200 0.098 0.000 2.151 28 E HA 0.351 4.701 4.350 -0.000 0.000 0.275 28 E C -1.202 175.455 176.600 0.094 0.000 0.936 28 E CA -0.727 55.730 56.400 0.096 0.000 0.777 28 E CB 1.290 31.035 29.700 0.075 0.000 1.108 28 E HN 0.303 nan 8.360 nan 0.000 0.401 29 K N 2.566 123.036 120.400 0.116 0.000 2.281 29 K HA 0.284 4.604 4.320 -0.000 0.000 0.242 29 K C -0.902 175.723 176.600 0.042 0.000 0.971 29 K CA -0.810 55.538 56.287 0.101 0.000 0.834 29 K CB 1.595 34.203 32.500 0.181 0.000 1.181 29 K HN 0.584 nan 8.250 nan 0.000 0.435 30 D N 0.492 120.890 120.400 -0.004 0.000 2.264 30 D HA 0.420 5.059 4.640 -0.000 0.000 0.250 30 D C 0.223 176.440 176.300 -0.138 0.000 1.113 30 D CA 0.895 54.851 54.000 -0.073 0.000 0.871 30 D CB 0.931 41.692 40.800 -0.065 0.000 1.167 30 D HN 0.655 nan 8.370 nan 0.000 0.447 31 G N 2.301 110.937 108.800 -0.272 0.000 2.730 31 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.686 31 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.686 31 G C -1.036 173.571 174.900 -0.488 0.000 1.343 31 G CA -0.851 43.992 45.100 -0.430 0.000 0.826 31 G HN 0.394 nan 8.290 nan 0.000 0.582 32 Y N 1.031 121.055 120.300 -0.459 0.000 2.585 32 Y HA 0.570 5.120 4.550 -0.000 0.000 0.354 32 Y C 1.362 176.966 175.900 -0.494 0.000 1.024 32 Y CA -0.267 57.276 58.100 -0.929 0.000 1.321 32 Y CB 0.651 38.142 38.460 -1.614 0.000 1.151 32 Y HN 0.558 nan 8.280 nan 0.000 0.525 33 R N 1.048 121.620 120.500 0.121 0.000 2.573 33 R HA 0.700 5.040 4.340 -0.000 0.000 0.272 33 R C -1.103 175.513 176.300 0.528 0.000 1.009 33 R CA -0.833 55.393 56.100 0.209 0.000 1.059 33 R CB 1.244 31.617 30.300 0.123 0.000 1.112 33 R HN 0.369 nan 8.270 nan 0.000 0.517 34 V N 3.303 123.390 119.914 0.287 0.000 2.409 34 V HA 0.403 4.522 4.120 -0.000 0.000 0.291 34 V C -1.196 174.949 176.094 0.086 0.000 1.020 34 V CA -0.602 61.925 62.300 0.377 0.000 0.848 34 V CB 0.991 33.181 31.823 0.612 0.000 0.990 34 V HN 0.584 nan 8.190 nan 0.000 0.430 35 Y N 4.266 124.681 120.300 0.192 0.000 2.446 35 Y HA 0.619 5.168 4.550 -0.000 0.000 0.345 35 Y C -1.476 174.459 175.900 0.059 0.000 0.984 35 Y CA -2.022 56.147 58.100 0.114 0.000 1.058 35 Y CB 1.457 39.976 38.460 0.097 0.000 1.220 35 Y HN 0.538 nan 8.280 nan 0.000 0.455 39 I N 3.531 124.119 120.570 0.030 0.000 2.353 39 I HA 0.358 4.528 4.170 -0.000 0.000 0.293 39 I C -1.898 174.236 176.117 0.029 0.000 0.992 39 I CA -2.033 59.282 61.300 0.025 0.000 1.268 39 I CB 0.976 38.988 38.000 0.020 0.000 1.387 39 I HN -0.072 nan 8.210 nan 0.000 0.478 43 V N -0.715 119.133 119.914 -0.109 0.000 2.588 43 V HA 0.978 5.098 4.120 -0.000 0.000 0.304 43 V C -0.755 175.278 176.094 -0.101 0.000 1.042 43 V CA -0.740 61.474 62.300 -0.144 0.000 0.877 43 V CB 1.872 33.568 31.823 -0.211 0.000 0.996 43 V HN 0.713 nan 8.190 nan 0.000 0.425 44 R N 2.387 122.835 120.500 -0.087 0.000 2.774 44 R HA 0.673 5.013 4.340 -0.000 0.000 0.272 44 R C -0.107 176.173 176.300 -0.035 0.000 1.000 44 R CA -1.007 55.062 56.100 -0.052 0.000 0.906 44 R CB 1.862 32.137 30.300 -0.042 0.000 1.227 44 R HN 0.474 nan 8.270 nan 0.000 0.468 45 K N 0.220 120.615 120.400 -0.009 0.000 2.062 45 K HA 0.067 4.387 4.320 -0.000 0.000 0.205 45 K C 0.457 177.074 176.600 0.029 0.000 1.051 45 K CA 1.769 58.060 56.287 0.007 0.000 0.941 45 K CB 0.150 32.662 32.500 0.020 0.000 0.719 45 K HN 0.609 nan 8.250 nan 0.000 0.440 46 T N -2.095 112.488 114.554 0.050 0.000 2.669 46 T HA 0.310 4.660 4.350 -0.000 0.000 0.283 46 T C -0.034 174.677 174.700 0.018 0.000 1.019 46 T CA -0.684 61.462 62.100 0.077 0.000 1.039 46 T CB 1.067 70.055 68.868 0.200 0.000 1.374 46 T HN -0.055 nan 8.240 nan 0.000 0.523 47 K N -0.287 120.073 120.400 -0.067 0.000 2.366 47 K HA 0.179 4.499 4.320 -0.000 0.000 0.198 47 K C 0.025 176.425 176.600 -0.334 0.000 1.044 47 K CA 0.755 56.885 56.287 -0.262 0.000 0.973 47 K CB -0.012 32.224 32.500 -0.440 0.000 0.767 47 K HN 0.334 nan 8.250 nan 0.000 0.475 51 K N 2.340 122.684 120.400 -0.093 0.000 2.473 51 K HA -0.001 4.319 4.320 -0.000 0.000 0.277 51 K C 0.559 177.121 176.600 -0.063 0.000 1.052 51 K CA 1.034 57.210 56.287 -0.184 0.000 1.114 51 K CB 0.383 32.582 32.500 -0.502 0.000 0.869 51 K HN 0.425 nan 8.250 nan 0.000 0.481 52 S N 2.566 118.249 115.700 -0.028 0.000 2.503 52 S HA 0.232 4.702 4.470 -0.000 0.000 0.215 52 S C 0.457 175.087 174.600 0.050 0.000 1.003 52 S CA 0.586 58.802 58.200 0.026 0.000 0.910 52 S CB 0.162 63.355 63.200 -0.011 0.000 0.790 52 S HN 0.935 nan 8.310 nan 0.000 0.514 53 G N -0.763 108.047 108.800 0.017 0.000 2.327 53 G HA2 0.358 4.318 3.960 -0.000 0.000 0.291 53 G HA3 0.358 4.318 3.960 -0.000 0.000 0.291 53 G C -1.480 173.423 174.900 0.005 0.000 1.290 53 G CA -0.348 44.779 45.100 0.044 0.000 0.857 53 G HN 0.178 nan 8.290 nan 0.000 0.520 54 T N -0.056 114.518 114.554 0.033 0.000 2.887 54 T HA 0.888 5.238 4.350 -0.000 0.000 0.288 54 T C 0.023 174.751 174.700 0.046 0.000 1.021 54 T CA 0.451 62.563 62.100 0.020 0.000 1.000 54 T CB 1.562 70.451 68.868 0.035 0.000 1.034 54 T HN 1.830 nan 8.240 nan 0.000 0.467 55 A N 2.098 124.934 122.820 0.027 0.000 2.588 55 A HA 0.842 5.162 4.320 -0.000 0.000 0.290 55 A C -1.668 175.955 177.584 0.064 0.000 1.136 55 A CA -0.902 51.188 52.037 0.088 0.000 0.681 55 A CB 1.516 20.580 19.000 0.107 0.000 1.282 55 A HN 0.736 nan 8.150 nan 0.000 0.421 56 E N 0.200 120.472 120.200 0.120 0.000 2.281 56 E HA 0.443 4.793 4.350 -0.000 0.000 0.266 56 E C -1.348 175.326 176.600 0.122 0.000 0.893 56 E CA -0.711 55.742 56.400 0.089 0.000 0.798 56 E CB 2.229 31.971 29.700 0.071 0.000 1.245 56 E HN 0.425 nan 8.360 nan 0.000 0.410 57 V N 4.149 124.118 119.914 0.092 0.000 2.540 57 V HA -0.094 4.026 4.120 -0.000 0.000 0.297 57 V C 0.954 177.092 176.094 0.072 0.000 1.024 57 V CA 0.515 62.873 62.300 0.098 0.000 1.105 57 V CB 0.815 32.669 31.823 0.051 0.000 0.938 57 V HN 0.753 nan 8.190 nan 0.000 0.482 58 Q N 3.225 123.065 119.800 0.066 0.000 2.396 58 Q HA 0.226 4.566 4.340 -0.000 0.000 0.220 58 Q C 0.631 176.641 176.000 0.018 0.000 0.900 58 Q CA 0.549 56.372 55.803 0.033 0.000 0.925 58 Q CB 0.730 29.479 28.738 0.019 0.000 1.065 58 Q HN 0.757 nan 8.270 nan 0.000 0.535 59 K N -0.035 120.379 120.400 0.022 0.000 2.527 59 K HA 0.569 4.889 4.320 -0.000 0.000 0.260 59 K C -2.027 174.583 176.600 0.018 0.000 0.937 59 K CA -0.564 55.728 56.287 0.008 0.000 0.826 59 K CB 1.927 34.427 32.500 0.000 0.000 1.359 59 K HN 0.036 nan 8.250 nan 0.000 0.434 60 L N 3.566 124.787 121.223 -0.003 0.000 2.464 60 L HA 0.467 4.806 4.340 -0.000 0.000 0.266 60 L C -1.851 174.992 176.870 -0.045 0.000 0.965 60 L CA -0.134 54.712 54.840 0.011 0.000 0.833 60 L CB 1.841 43.914 42.059 0.024 0.000 1.296 60 L HN 0.814 nan 8.230 nan 0.000 0.405 61 Q N 3.237 123.062 119.800 0.042 0.000 2.389 61 Q HA 0.520 4.859 4.340 -0.000 0.000 0.277 61 Q C -2.034 174.148 176.000 0.302 0.000 1.082 61 Q CA -0.893 54.942 55.803 0.054 0.000 0.810 61 Q CB 2.188 30.971 28.738 0.074 0.000 1.374 61 Q HN 0.474 nan 8.270 nan 0.000 0.422 62 W N 1.173 122.544 121.300 0.118 0.000 2.573 62 W HA 0.635 5.295 4.660 -0.000 0.000 0.326 62 W C -0.433 176.193 176.519 0.178 0.000 1.049 62 W CA -0.567 56.898 57.345 0.200 0.000 1.220 62 W CB 1.832 31.347 29.460 0.091 0.000 1.373 62 W HN 0.921 nan 8.180 nan 0.000 0.507 63 E N 1.283 121.768 120.200 0.475 0.000 2.597 63 E HA 0.162 4.512 4.350 -0.000 0.000 0.310 63 E C -1.063 175.680 176.600 0.239 0.000 0.970 63 E CA -0.355 56.224 56.400 0.299 0.000 0.819 63 E CB 0.843 30.659 29.700 0.193 0.000 1.267 63 E HN 0.533 nan 8.360 nan 0.000 0.411 64 E N 2.802 123.126 120.200 0.206 0.000 2.273 64 E HA -0.279 4.071 4.350 -0.000 0.000 0.177 64 E C 0.690 177.288 176.600 -0.003 0.000 1.511 64 E CA 0.837 57.300 56.400 0.106 0.000 0.675 64 E CB -1.426 28.313 29.700 0.065 0.000 1.094 64 E HN 1.063 nan 8.360 nan 0.000 0.348 65 G N 0.506 109.236 108.800 -0.117 0.000 2.216 65 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.269 65 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.269 65 G C 0.339 174.913 174.900 -0.543 0.000 0.981 65 G CA 1.303 46.054 45.100 -0.582 0.000 0.658 65 G HN 0.416 nan 8.290 nan 0.000 0.539 66 R N -0.941 119.423 120.500 -0.227 0.000 2.892 66 R HA 0.725 5.065 4.340 -0.000 0.000 0.265 66 R C -0.669 175.682 176.300 0.086 0.000 1.025 66 R CA -0.118 55.926 56.100 -0.094 0.000 0.982 66 R CB 1.805 32.100 30.300 -0.008 0.000 1.185 66 R HN 0.164 nan 8.270 nan 0.000 0.484 67 T N 1.189 115.833 114.554 0.149 0.000 2.881 67 T HA 0.533 4.882 4.350 -0.000 0.000 0.290 67 T C -1.072 173.783 174.700 0.259 0.000 1.000 67 T CA -0.720 61.589 62.100 0.347 0.000 0.978 67 T CB 0.916 70.069 68.868 0.475 0.000 0.997 67 T HN 0.535 nan 8.240 nan 0.000 0.443 68 I N 7.507 128.223 120.570 0.243 0.000 2.447 68 I HA 0.632 4.802 4.170 -0.000 0.000 0.287 68 I C -0.850 175.348 176.117 0.135 0.000 1.023 68 I CA -1.439 59.956 61.300 0.159 0.000 1.083 68 I CB 0.993 39.065 38.000 0.120 0.000 1.245 68 I HN 0.782 nan 8.210 nan 0.000 0.434 69 I N 3.581 124.210 120.570 0.097 0.000 2.607 69 I HA 0.613 4.782 4.170 -0.000 0.000 0.305 69 I C -0.795 175.375 176.117 0.089 0.000 0.995 69 I CA -0.429 60.908 61.300 0.063 0.000 1.148 69 I CB 2.143 40.102 38.000 -0.069 0.000 1.323 69 I HN 0.402 nan 8.210 nan 0.000 0.461 70 T N 4.720 119.315 114.554 0.070 0.000 2.833 70 T HA 0.494 4.844 4.350 -0.000 0.000 0.297 70 T C -0.900 173.844 174.700 0.074 0.000 1.015 70 T CA -0.354 61.758 62.100 0.020 0.000 0.963 70 T CB 0.315 69.175 68.868 -0.014 0.000 0.955 70 T HN 0.591 nan 8.240 nan 0.000 0.449 71 Y N 0.415 120.734 120.300 0.033 0.000 2.549 71 Y HA 0.749 5.299 4.550 -0.000 0.000 0.339 71 Y C -0.244 175.714 175.900 0.097 0.000 1.053 71 Y CA -1.616 56.509 58.100 0.042 0.000 1.105 71 Y CB 1.385 39.856 38.460 0.017 0.000 1.258 71 Y HN 0.336 nan 8.280 nan 0.000 0.478 72 K N 3.234 123.772 120.400 0.230 0.000 2.263 72 K HA 0.396 4.716 4.320 -0.000 0.000 0.272 72 K C -1.614 175.151 176.600 0.275 0.000 1.033 72 K CA -0.819 55.560 56.287 0.155 0.000 0.884 72 K CB 0.925 33.474 32.500 0.082 0.000 1.107 72 K HN 0.847 nan 8.250 nan 0.000 0.460 73 L N 5.274 126.700 121.223 0.339 0.000 2.369 73 L HA 0.095 4.435 4.340 -0.000 0.000 0.279 73 L C 1.106 178.091 176.870 0.193 0.000 1.108 73 L CA 0.774 55.815 54.840 0.335 0.000 0.852 73 L CB 0.960 43.290 42.059 0.451 0.000 1.169 73 L HN 0.850 nan 8.230 nan 0.000 0.452 74 T N -0.768 113.871 114.554 0.142 0.000 3.060 74 T HA 0.310 4.659 4.350 -0.000 0.000 0.249 74 T C 0.327 175.076 174.700 0.083 0.000 1.079 74 T CA 0.387 62.544 62.100 0.096 0.000 1.013 74 T CB -0.211 68.702 68.868 0.075 0.000 0.975 74 T HN 0.680 nan 8.240 nan 0.000 0.518 75 S N -0.037 115.718 115.700 0.092 0.000 2.622 75 S HA 0.605 5.075 4.470 -0.000 0.000 0.275 75 S C -1.909 172.742 174.600 0.086 0.000 1.112 75 S CA -1.192 57.056 58.200 0.080 0.000 0.837 75 S CB 0.824 64.066 63.200 0.070 0.000 1.082 75 S HN 0.098 nan 8.310 nan 0.000 0.456 76 L N 2.061 123.332 121.223 0.080 0.000 2.331 76 L HA 0.665 5.005 4.340 -0.000 0.000 0.275 76 L C 1.017 177.951 176.870 0.107 0.000 1.022 76 L CA -0.369 54.522 54.840 0.084 0.000 0.812 76 L CB 1.240 43.337 42.059 0.063 0.000 1.257 76 L HN 1.044 nan 8.230 nan 0.000 0.435 77 H N 0.423 119.500 119.070 0.012 0.000 2.591 77 H HA 0.254 4.810 4.556 -0.000 0.000 0.333 77 H C 0.273 175.607 175.328 0.010 0.000 1.222 77 H CA 0.889 56.943 56.048 0.010 0.000 1.819 77 H CB 0.362 30.127 29.762 0.006 0.000 1.581 77 H HN 0.532 nan 8.280 nan 0.000 0.682 78 S N 1.362 117.045 115.700 -0.028 0.000 4.183 78 S HA 0.148 4.618 4.470 -0.000 0.000 0.195 78 S C -0.483 174.112 174.600 -0.009 0.000 1.421 78 S CA -0.176 57.978 58.200 -0.077 0.000 0.920 78 S CB -0.569 62.642 63.200 0.019 0.000 1.525 78 S HN 0.381 nan 8.310 nan 0.000 0.447 79 V N 4.035 123.939 119.914 -0.016 0.000 2.364 79 V HA 0.164 4.284 4.120 -0.000 0.000 0.252 79 V C 0.388 176.480 176.094 -0.003 0.000 1.075 79 V CA -0.493 61.809 62.300 0.004 0.000 1.033 79 V CB -0.513 31.316 31.823 0.010 0.000 1.116 79 V HN 0.649 nan 8.190 nan 0.000 0.488 80 N N 4.595 123.297 118.700 0.003 0.000 2.340 80 N HA 0.242 4.982 4.740 -0.000 0.000 0.236 80 N C 0.137 175.648 175.510 0.002 0.000 1.296 80 N CA -0.088 52.963 53.050 0.001 0.000 0.896 80 N CB 0.560 39.050 38.487 0.006 0.000 1.127 80 N HN 0.735 nan 8.380 nan 0.000 0.442 81 L N 0.000 121.223 121.223 0.001 0.000 2.949 81 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 81 L CA 0.000 54.841 54.840 0.002 0.000 0.813 81 L CB 0.000 42.059 42.059 0.001 0.000 0.961 81 L HN 0.000 nan 8.230 nan 0.000 0.502