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 2zjp_1_U DATA FIRST_RESID 8 DATA SEQUENCE TGKKNLVVNS VIRRGKARAD GGVGRKTTGI TKRVQRANLH KKAIRENGQV DATA SEQUENCE KTVWLSANAL RTLSKGPYKG IE 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 8 T HA 0.000 nan 4.350 nan 0.000 0.000 8 T C 0.000 174.696 174.700 -0.006 0.000 0.000 8 T CA 0.000 62.044 62.100 -0.093 0.000 0.000 8 T CB 0.000 68.781 68.868 -0.145 0.000 0.000 9 G N 2.475 111.297 108.800 0.037 0.000 2.601 9 G HA2 0.525 4.485 3.960 -0.000 0.000 0.317 9 G HA3 0.525 4.485 3.960 -0.000 0.000 0.317 9 G C 0.646 175.582 174.900 0.060 0.000 1.246 9 G CA -0.341 44.809 45.100 0.083 0.000 1.012 9 G HN 0.884 nan 8.290 nan 0.000 0.494 10 K N -0.051 120.392 120.400 0.073 0.000 1.974 10 K HA -0.068 4.252 4.320 -0.000 0.000 0.226 10 K C 0.373 176.986 176.600 0.022 0.000 1.039 10 K CA 1.045 57.365 56.287 0.054 0.000 1.022 10 K CB -0.327 32.205 32.500 0.054 0.000 0.746 10 K HN 0.312 nan 8.250 nan 0.000 0.445 11 K N 2.179 122.581 120.400 0.004 0.000 2.349 11 K HA 0.077 4.396 4.320 -0.000 0.000 0.289 11 K C -0.827 175.754 176.600 -0.033 0.000 1.064 11 K CA -0.134 56.142 56.287 -0.019 0.000 0.947 11 K CB 0.289 32.765 32.500 -0.041 0.000 1.007 11 K HN 0.474 nan 8.250 nan 0.000 0.478 12 N N 0.675 119.358 118.700 -0.029 0.000 4.790 12 N HA -0.202 4.538 4.740 -0.000 0.000 0.352 12 N C -0.878 174.613 175.510 -0.031 0.000 1.812 12 N CA 0.000 53.030 53.050 -0.033 0.000 2.823 12 N CB -0.426 38.033 38.487 -0.047 0.000 0.434 12 N HN 0.381 nan 8.380 nan 0.000 0.755 13 L N 0.844 122.052 121.223 -0.025 0.000 2.488 13 L HA 0.742 5.082 4.340 -0.000 0.000 0.249 13 L C 0.871 177.735 176.870 -0.010 0.000 1.151 13 L CA 0.071 54.902 54.840 -0.017 0.000 0.806 13 L CB 1.183 43.234 42.059 -0.015 0.000 1.261 13 L HN 0.600 nan 8.230 nan 0.000 0.484 14 V N -2.145 117.788 119.914 0.032 0.000 6.185 14 V HA 0.438 4.558 4.120 -0.000 0.000 0.073 14 V C 1.341 177.505 176.094 0.116 0.000 0.962 14 V CA 0.269 62.624 62.300 0.091 0.000 1.197 14 V CB -0.563 31.339 31.823 0.132 0.000 2.307 14 V HN 1.320 nan 8.190 nan 0.000 0.411 15 V N -0.467 119.564 119.914 0.195 0.000 0.685 15 V HA -0.434 3.686 4.120 -0.000 0.000 0.092 15 V C 0.674 176.777 176.094 0.016 0.000 0.867 15 V CA 1.425 63.742 62.300 0.030 0.000 3.115 15 V CB -2.726 29.075 31.823 -0.037 0.000 0.242 15 V HN 1.274 nan 8.190 nan 0.000 0.183 16 N N 2.187 120.885 118.700 -0.003 0.000 1.361 16 N HA -0.061 4.679 4.740 -0.000 0.000 0.405 16 N C 0.061 175.573 175.510 0.003 0.000 1.165 16 N CA 1.449 54.496 53.050 -0.005 0.000 0.746 16 N CB -0.173 38.312 38.487 -0.004 0.000 0.945 16 N HN 0.936 nan 8.380 nan 0.000 0.560 17 S N 0.022 115.720 115.700 -0.003 0.000 2.971 17 S HA 0.769 5.239 4.470 -0.000 0.000 0.320 17 S C -0.101 174.498 174.600 -0.001 0.000 1.111 17 S CA -0.693 57.508 58.200 0.002 0.000 0.870 17 S CB 1.706 64.907 63.200 0.002 0.000 1.331 17 S HN 0.443 nan 8.310 nan 0.000 0.635 18 V N -0.474 119.440 119.914 0.000 0.000 3.141 18 V HA 0.691 4.811 4.120 -0.000 0.000 0.312 18 V C -0.069 176.025 176.094 -0.001 0.000 1.157 18 V CA -1.467 60.832 62.300 -0.001 0.000 1.041 18 V CB 0.887 32.710 31.823 0.001 0.000 1.071 18 V HN 1.009 nan 8.190 nan 0.000 0.441 19 I N -0.573 119.996 120.570 -0.002 0.000 3.003 19 I HA 0.308 4.478 4.170 -0.000 0.000 0.294 19 I C 0.173 176.290 176.117 -0.001 0.000 1.237 19 I CA 0.057 61.356 61.300 -0.002 0.000 1.417 19 I CB 0.134 38.133 38.000 -0.002 0.000 1.340 19 I HN 0.952 nan 8.210 nan 0.000 0.594 20 R N 4.867 125.367 120.500 -0.001 0.000 2.562 20 R HA 0.552 4.892 4.340 -0.000 0.000 0.298 20 R C -0.950 175.350 176.300 -0.000 0.000 0.961 20 R CA -0.809 55.291 56.100 -0.000 0.000 0.881 20 R CB 1.443 31.743 30.300 -0.000 0.000 1.159 20 R HN 0.796 nan 8.270 nan 0.000 0.450 21 R N 1.376 121.877 120.500 0.000 0.000 2.720 21 R HA 0.578 4.918 4.340 -0.000 0.000 0.272 21 R C -0.562 175.738 176.300 0.001 0.000 0.991 21 R CA -0.941 55.159 56.100 0.000 0.000 1.010 21 R CB 2.159 32.459 30.300 0.001 0.000 1.141 21 R HN 0.800 nan 8.270 nan 0.000 0.494 22 G N 2.062 110.862 108.800 0.000 0.000 2.107 22 G HA2 0.129 4.089 3.960 -0.000 0.000 0.297 22 G HA3 0.129 4.089 3.960 -0.000 0.000 0.297 22 G C -0.652 174.249 174.900 0.000 0.000 1.543 22 G CA -0.741 44.359 45.100 0.001 0.000 1.115 22 G HN 0.554 nan 8.290 nan 0.000 0.550 23 K N 0.951 121.351 120.400 0.001 0.000 2.583 23 K HA 0.893 5.213 4.320 -0.000 0.000 0.266 23 K C 0.209 176.809 176.600 0.000 0.000 1.037 23 K CA -0.265 56.022 56.287 0.000 0.000 0.996 23 K CB 1.176 33.676 32.500 0.001 0.000 1.307 23 K HN 0.925 nan 8.250 nan 0.000 0.502 24 A N -0.686 122.135 122.820 0.000 0.000 2.602 24 A HA 0.499 4.818 4.320 -0.000 0.000 0.290 24 A C -0.783 176.801 177.584 0.000 0.000 1.114 24 A CA -0.801 51.236 52.037 0.000 0.000 0.683 24 A CB 1.203 20.203 19.000 0.000 0.000 1.281 24 A HN 0.789 nan 8.150 nan 0.000 0.416 25 R N -1.314 119.187 120.500 0.000 0.000 3.758 25 R HA -0.199 4.141 4.340 -0.000 0.000 0.299 25 R C 0.612 176.912 176.300 0.001 0.000 1.182 25 R CA 0.613 56.714 56.100 0.000 0.000 0.809 25 R CB -2.206 28.094 30.300 0.000 0.000 1.249 25 R HN 1.878 nan 8.270 nan 0.000 0.497 26 A N 2.224 125.044 122.820 0.001 0.000 2.558 26 A HA 0.135 4.455 4.320 -0.000 0.000 0.262 26 A C 0.280 177.864 177.584 0.001 0.000 1.049 26 A CA 1.133 53.171 52.037 0.001 0.000 0.804 26 A CB -0.307 18.693 19.000 0.001 0.000 0.957 26 A HN 0.476 nan 8.150 nan 0.000 0.520 27 D N -0.127 120.273 120.400 0.001 0.000 11.016 27 D HA 0.160 4.800 4.640 -0.000 0.000 0.361 27 D C 0.355 176.655 176.300 0.001 0.000 3.114 27 D CA 1.601 55.601 54.000 0.001 0.000 2.623 27 D CB -0.740 40.061 40.800 0.001 0.000 1.149 27 D HN 1.284 nan 8.370 nan 0.000 0.935 28 G N -1.456 107.345 108.800 0.001 0.000 2.634 28 G HA2 0.657 4.617 3.960 -0.000 0.000 0.309 28 G HA3 0.657 4.617 3.960 -0.000 0.000 0.309 28 G C -0.059 174.842 174.900 0.001 0.000 1.299 28 G CA -0.318 44.782 45.100 0.001 0.000 0.798 28 G HN 0.996 nan 8.290 nan 0.000 0.490 29 G N -0.350 108.450 108.800 0.001 0.000 2.326 29 G HA2 0.450 4.410 3.960 -0.000 0.000 0.286 29 G HA3 0.450 4.410 3.960 -0.000 0.000 0.286 29 G C 1.172 176.073 174.900 0.000 0.000 0.927 29 G CA 1.189 46.289 45.100 0.000 0.000 1.553 29 G HN 1.672 nan 8.290 nan 0.000 0.415 30 V N 1.098 121.012 119.914 0.001 0.000 0.922 30 V HA -0.242 3.877 4.120 -0.000 0.000 0.044 30 V C 1.333 177.428 176.094 0.001 0.000 2.417 30 V CA 2.379 64.680 62.300 0.001 0.000 3.362 30 V CB -1.616 30.207 31.823 0.000 0.000 1.327 30 V HN 2.096 nan 8.190 nan 0.000 1.064 31 G N -0.342 108.458 108.800 0.000 0.000 1.885 31 G HA2 0.481 4.441 3.960 -0.000 0.000 0.309 31 G HA3 0.481 4.441 3.960 -0.000 0.000 0.309 31 G C 0.021 174.921 174.900 0.000 0.000 1.751 31 G CA -0.008 45.093 45.100 0.000 0.000 0.949 31 G HN 0.445 nan 8.290 nan 0.000 0.564 32 R N 2.210 122.710 120.500 0.000 0.000 1.728 32 R HA 0.042 4.382 4.340 -0.000 0.000 0.114 32 R C 0.795 177.096 176.300 0.000 0.000 0.568 32 R CA 0.829 56.929 56.100 0.000 0.000 1.747 32 R CB -0.410 29.890 30.300 0.000 0.000 0.506 32 R HN 0.346 nan 8.270 nan 0.000 0.707 33 K N -0.592 119.808 120.400 0.000 0.000 2.329 33 K HA 0.222 4.542 4.320 -0.000 0.000 0.198 33 K C 0.857 177.458 176.600 0.000 0.000 1.085 33 K CA 0.900 57.187 56.287 0.000 0.000 0.961 33 K CB 0.369 32.869 32.500 0.000 0.000 0.971 33 K HN 0.704 nan 8.250 nan 0.000 0.502 34 T N -1.273 113.281 114.554 0.000 0.000 2.665 34 T HA 0.017 4.367 4.350 -0.000 0.000 0.235 34 T C -1.570 173.131 174.700 0.000 0.000 2.269 34 T CA -0.497 61.603 62.100 0.000 0.000 0.954 34 T CB 0.086 68.954 68.868 0.000 0.000 2.381 34 T HN -0.040 nan 8.240 nan 0.000 0.353 35 T N 1.025 115.579 114.554 0.000 0.000 2.797 35 T HA 0.645 4.995 4.350 -0.000 0.000 0.279 35 T C 0.023 174.723 174.700 0.000 0.000 0.991 35 T CA 0.056 62.156 62.100 0.000 0.000 0.979 35 T CB 1.112 69.980 68.868 0.000 0.000 0.943 35 T HN 0.908 nan 8.240 nan 0.000 0.444 36 G N 3.555 112.355 108.800 0.000 0.000 2.603 36 G HA2 0.560 4.520 3.960 -0.000 0.000 0.324 36 G HA3 0.560 4.520 3.960 -0.000 0.000 0.324 36 G C -0.067 174.833 174.900 0.000 0.000 1.178 36 G CA -0.524 44.576 45.100 0.000 0.000 1.023 36 G HN 0.744 nan 8.290 nan 0.000 0.482 37 I N 1.932 122.502 120.570 -0.000 0.000 2.696 37 I HA 0.208 4.378 4.170 -0.000 0.000 0.284 37 I C 1.464 177.581 176.117 -0.000 0.000 1.129 37 I CA 0.157 61.457 61.300 -0.000 0.000 1.410 37 I CB 1.550 39.550 38.000 -0.000 0.000 1.399 37 I HN 0.596 nan 8.210 nan 0.000 0.579 38 T N 0.191 114.744 114.554 -0.000 0.000 3.092 38 T HA 0.208 4.558 4.350 -0.000 0.000 0.273 38 T C 0.893 175.592 174.700 -0.001 0.000 0.898 38 T CA -0.444 61.656 62.100 -0.000 0.000 0.868 38 T CB 0.346 69.214 68.868 -0.000 0.000 1.228 38 T HN 0.430 nan 8.240 nan 0.000 0.555 39 K N 1.421 121.821 120.400 -0.000 0.000 3.383 39 K HA 0.496 4.816 4.320 -0.000 0.000 0.164 39 K C -0.213 176.386 176.600 -0.001 0.000 1.145 39 K CA -0.714 55.572 56.287 -0.001 0.000 1.507 39 K CB 0.043 32.542 32.500 -0.000 0.000 2.086 39 K HN 0.164 nan 8.250 nan 0.000 0.502 40 R N 0.177 120.677 120.500 -0.001 0.000 1.761 40 R HA -0.161 4.179 4.340 -0.000 0.000 0.392 40 R C -0.523 175.776 176.300 -0.002 0.000 1.218 40 R CA 0.287 56.386 56.100 -0.001 0.000 0.940 40 R CB -1.303 28.996 30.300 -0.001 0.000 2.917 40 R HN 0.450 nan 8.270 nan 0.000 0.491 41 V N 0.055 119.967 119.914 -0.002 0.000 6.587 41 V HA 0.684 4.804 4.120 -0.000 0.000 0.139 41 V C -0.524 175.568 176.094 -0.003 0.000 1.337 41 V CA 0.095 62.393 62.300 -0.003 0.000 1.043 41 V CB 1.206 33.027 31.823 -0.003 0.000 2.178 41 V HN 0.637 nan 8.190 nan 0.000 0.334 42 Q N -0.566 119.232 119.800 -0.004 0.000 2.518 42 Q HA 0.665 5.005 4.340 -0.000 0.000 0.254 42 Q C -1.400 174.596 176.000 -0.006 0.000 0.962 42 Q CA -0.390 55.410 55.803 -0.005 0.000 0.982 42 Q CB 2.709 31.443 28.738 -0.006 0.000 1.516 42 Q HN 0.717 nan 8.270 nan 0.000 0.426 43 R N 0.554 121.050 120.500 -0.007 0.000 2.885 43 R HA 0.969 5.309 4.340 -0.000 0.000 0.260 43 R C -1.393 174.900 176.300 -0.011 0.000 1.107 43 R CA -0.865 55.229 56.100 -0.009 0.000 0.978 43 R CB 1.900 32.196 30.300 -0.007 0.000 1.227 43 R HN 0.525 nan 8.270 nan 0.000 0.473 44 A N 0.611 123.421 122.820 -0.016 0.000 2.566 44 A HA 0.669 4.989 4.320 -0.000 0.000 0.292 44 A C -1.552 176.014 177.584 -0.030 0.000 1.112 44 A CA -0.841 51.182 52.037 -0.023 0.000 0.707 44 A CB 1.717 20.696 19.000 -0.034 0.000 1.302 44 A HN 0.612 nan 8.150 nan 0.000 0.409 45 N N -0.327 118.350 118.700 -0.039 0.000 2.265 45 N HA 0.798 5.538 4.740 -0.000 0.000 0.300 45 N C -0.951 174.443 175.510 -0.194 0.000 1.148 45 N CA -0.304 52.712 53.050 -0.057 0.000 0.772 45 N CB 1.827 40.325 38.487 0.018 0.000 1.434 45 N HN 0.610 nan 8.380 nan 0.000 0.481 46 L N 0.026 121.051 121.223 -0.330 0.000 2.218 46 L HA 0.578 4.918 4.340 -0.000 0.000 0.243 46 L C 0.116 176.389 176.870 -0.994 0.000 1.132 46 L CA -0.743 53.645 54.840 -0.753 0.000 1.052 46 L CB 1.292 43.152 42.059 -0.332 0.000 1.599 46 L HN 0.543 nan 8.230 nan 0.000 0.468 47 H N -0.838 118.294 119.070 0.103 0.000 5.309 47 H HA 0.498 5.054 4.556 -0.000 0.000 0.131 47 H C -0.989 174.457 175.328 0.196 0.000 1.314 47 H CA -0.470 55.656 56.048 0.131 0.000 0.183 47 H CB 1.496 31.336 29.762 0.129 0.000 1.677 47 H HN 0.294 nan 8.280 nan 0.000 0.200 48 K N 0.281 120.943 120.400 0.438 0.000 2.886 48 K HA 0.322 4.642 4.320 -0.000 0.000 0.291 48 K C -1.686 175.027 176.600 0.189 0.000 1.057 48 K CA -0.473 55.977 56.287 0.272 0.000 0.797 48 K CB 2.672 35.234 32.500 0.104 0.000 1.490 48 K HN 0.574 nan 8.250 nan 0.000 0.365 49 K N -0.029 120.250 120.400 -0.202 0.000 2.578 49 K HA 0.841 5.161 4.320 -0.000 0.000 0.287 49 K C -1.919 174.504 176.600 -0.294 0.000 1.010 49 K CA -0.938 55.163 56.287 -0.309 0.000 0.889 49 K CB 1.951 33.914 32.500 -0.894 0.000 1.514 49 K HN 0.639 nan 8.250 nan 0.000 0.424 50 A N 1.000 123.693 122.820 -0.211 0.000 2.610 50 A HA 0.598 4.918 4.320 -0.000 0.000 0.291 50 A C -1.407 176.109 177.584 -0.114 0.000 1.086 50 A CA -1.033 50.913 52.037 -0.151 0.000 0.677 50 A CB 0.984 19.933 19.000 -0.085 0.000 1.278 50 A HN 0.638 nan 8.150 nan 0.000 0.414 51 I N 1.771 122.288 120.570 -0.088 0.000 2.371 51 I HA 0.403 4.573 4.170 -0.000 0.000 0.290 51 I C 0.514 176.614 176.117 -0.027 0.000 1.028 51 I CA -0.369 60.898 61.300 -0.055 0.000 1.345 51 I CB 0.582 38.553 38.000 -0.049 0.000 1.407 51 I HN 0.571 nan 8.210 nan 0.000 0.501 52 R N 5.190 125.684 120.500 -0.011 0.000 3.176 52 R HA 0.679 5.019 4.340 -0.000 0.000 0.247 52 R C -1.004 175.301 176.300 0.008 0.000 1.382 52 R CA -0.855 55.246 56.100 0.001 0.000 1.040 52 R CB 1.394 31.700 30.300 0.011 0.000 1.426 52 R HN 0.765 nan 8.270 nan 0.000 0.485 53 E N 0.188 120.396 120.200 0.014 0.000 2.382 53 E HA 0.285 4.635 4.350 -0.000 0.000 0.280 53 E C -1.461 175.149 176.600 0.017 0.000 1.161 53 E CA -0.875 55.535 56.400 0.016 0.000 0.905 53 E CB 1.162 30.868 29.700 0.010 0.000 1.268 53 E HN 0.397 nan 8.360 nan 0.000 0.426 54 N N -0.697 118.014 118.700 0.018 0.000 2.591 54 N HA 0.366 5.106 4.740 -0.000 0.000 0.263 54 N C 0.629 176.148 175.510 0.015 0.000 1.308 54 N CA 0.534 53.593 53.050 0.016 0.000 0.837 54 N CB 1.863 40.363 38.487 0.022 0.000 1.548 54 N HN 0.957 nan 8.380 nan 0.000 0.493 55 G N 0.937 109.744 108.800 0.012 0.000 2.412 55 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.252 55 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.252 55 G C 0.125 175.030 174.900 0.008 0.000 1.038 55 G CA 1.993 47.099 45.100 0.010 0.000 0.628 55 G HN 1.234 nan 8.290 nan 0.000 0.531 56 Q N -3.689 116.116 119.800 0.009 0.000 2.911 56 Q HA 0.241 4.581 4.340 -0.000 0.000 0.325 56 Q C -0.583 175.422 176.000 0.008 0.000 0.787 56 Q CA -0.465 55.342 55.803 0.007 0.000 1.011 56 Q CB -0.146 28.596 28.738 0.006 0.000 1.276 56 Q HN 0.869 nan 8.270 nan 0.000 0.490 57 V N 1.591 121.509 119.914 0.006 0.000 2.673 57 V HA 0.261 4.381 4.120 -0.000 0.000 0.303 57 V C 0.234 176.334 176.094 0.010 0.000 1.046 57 V CA 0.977 63.281 62.300 0.006 0.000 1.126 57 V CB 0.420 32.245 31.823 0.004 0.000 0.934 57 V HN 0.628 nan 8.190 nan 0.000 0.487 58 K N 1.622 122.028 120.400 0.010 0.000 1.994 58 K HA 0.537 4.857 4.320 -0.000 0.000 0.249 58 K C 0.376 176.981 176.600 0.009 0.000 0.688 58 K CA 0.026 56.322 56.287 0.015 0.000 0.534 58 K CB 1.633 34.147 32.500 0.023 0.000 1.597 58 K HN 0.659 nan 8.250 nan 0.000 0.464 59 T N -2.808 111.755 114.554 0.015 0.000 3.714 59 T HA 0.150 4.500 4.350 -0.000 0.000 0.244 59 T C 0.450 175.154 174.700 0.007 0.000 0.900 59 T CA 0.571 62.669 62.100 -0.002 0.000 1.114 59 T CB -0.919 67.942 68.868 -0.011 0.000 1.072 59 T HN 1.020 nan 8.240 nan 0.000 0.379 60 V N -1.133 118.815 119.914 0.057 0.000 3.910 60 V HA -0.182 3.938 4.120 -0.000 0.000 0.546 60 V C -0.487 175.681 176.094 0.122 0.000 0.926 60 V CA -0.092 62.293 62.300 0.142 0.000 2.140 60 V CB -1.129 30.771 31.823 0.130 0.000 2.457 60 V HN 0.771 nan 8.190 nan 0.000 0.525 61 W N 1.564 122.876 121.300 0.021 0.000 2.335 61 W HA 0.736 5.396 4.660 -0.000 0.000 0.307 61 W C 0.058 176.591 176.519 0.023 0.000 1.117 61 W CA -0.377 56.985 57.345 0.028 0.000 1.228 61 W CB 1.228 30.712 29.460 0.040 0.000 1.240 61 W HN 0.801 nan 8.180 nan 0.000 0.468 62 L N 4.638 125.947 121.223 0.143 0.000 2.282 62 L HA 0.493 4.833 4.340 -0.000 0.000 0.288 62 L C 0.444 177.384 176.870 0.116 0.000 1.033 62 L CA -0.317 54.583 54.840 0.100 0.000 0.807 62 L CB 0.921 43.001 42.059 0.035 0.000 1.209 62 L HN 0.376 nan 8.230 nan 0.000 0.423 63 S N 3.605 119.356 115.700 0.084 0.000 2.562 63 S HA 0.612 5.082 4.470 -0.000 0.000 0.275 63 S C 1.236 175.846 174.600 0.016 0.000 1.281 63 S CA -0.250 57.972 58.200 0.038 0.000 1.045 63 S CB 1.418 64.576 63.200 -0.069 0.000 0.962 63 S HN 0.941 nan 8.310 nan 0.000 0.503 64 A N 3.843 126.677 122.820 0.024 0.000 1.870 64 A HA -0.291 4.029 4.320 -0.000 0.000 0.219 64 A C 1.913 179.497 177.584 -0.000 0.000 1.286 64 A CA 2.551 54.600 52.037 0.019 0.000 0.682 64 A CB -1.972 17.044 19.000 0.028 0.000 0.844 64 A HN 0.918 nan 8.150 nan 0.000 0.460 65 N N 0.004 118.691 118.700 -0.021 0.000 2.396 65 N HA -0.107 4.633 4.740 -0.000 0.000 0.191 65 N C 1.355 176.850 175.510 -0.024 0.000 1.015 65 N CA 1.690 54.724 53.050 -0.028 0.000 0.893 65 N CB -0.290 38.167 38.487 -0.050 0.000 0.956 65 N HN 0.608 nan 8.380 nan 0.000 0.445 66 A N -0.269 122.541 122.820 -0.017 0.000 1.993 66 A HA 0.201 4.521 4.320 -0.000 0.000 0.207 66 A C 1.894 179.491 177.584 0.022 0.000 1.224 66 A CA 0.031 52.066 52.037 -0.003 0.000 0.749 66 A CB -0.363 18.636 19.000 -0.002 0.000 0.884 66 A HN 0.227 nan 8.150 nan 0.000 0.467 67 L N 0.068 121.303 121.223 0.022 0.000 2.265 67 L HA -0.007 4.333 4.340 -0.000 0.000 0.215 67 L C 2.058 178.944 176.870 0.027 0.000 1.117 67 L CA 2.338 57.193 54.840 0.025 0.000 0.782 67 L CB -0.500 41.570 42.059 0.019 0.000 0.914 67 L HN 0.424 nan 8.230 nan 0.000 0.441 68 R N -1.012 119.502 120.500 0.024 0.000 2.052 68 R HA -0.047 4.293 4.340 -0.000 0.000 0.224 68 R C 1.956 178.282 176.300 0.043 0.000 1.149 68 R CA 1.422 57.538 56.100 0.026 0.000 0.962 68 R CB -0.524 29.786 30.300 0.017 0.000 0.856 68 R HN 0.353 nan 8.270 nan 0.000 0.433 69 T N 1.396 115.974 114.554 0.041 0.000 2.996 69 T HA -0.083 4.267 4.350 -0.000 0.000 0.271 69 T C 1.486 176.278 174.700 0.153 0.000 1.126 69 T CA 0.867 63.009 62.100 0.070 0.000 1.103 69 T CB 0.029 68.893 68.868 -0.007 0.000 0.870 69 T HN 0.192 nan 8.240 nan 0.000 0.528 70 L N 0.502 121.790 121.223 0.109 0.000 2.316 70 L HA 0.013 4.353 4.340 -0.000 0.000 0.207 70 L C 2.730 179.643 176.870 0.071 0.000 1.070 70 L CA 0.700 55.611 54.840 0.119 0.000 0.820 70 L CB -0.279 41.831 42.059 0.085 0.000 0.992 70 L HN 0.323 nan 8.230 nan 0.000 0.466 71 S N 0.260 115.990 115.700 0.050 0.000 2.372 71 S HA -0.211 4.259 4.470 -0.000 0.000 0.227 71 S C 1.624 176.240 174.600 0.026 0.000 1.044 71 S CA 0.958 59.176 58.200 0.030 0.000 1.050 71 S CB -0.357 62.857 63.200 0.024 0.000 0.901 71 S HN 0.262 nan 8.310 nan 0.000 0.447 72 K N 2.082 122.506 120.400 0.039 0.000 2.916 72 K HA 0.309 4.629 4.320 -0.000 0.000 0.183 72 K C 1.345 177.951 176.600 0.009 0.000 1.138 72 K CA 0.587 56.891 56.287 0.028 0.000 1.346 72 K CB -1.415 31.113 32.500 0.047 0.000 1.866 72 K HN 0.399 nan 8.250 nan 0.000 0.503 73 G N 4.115 112.915 108.800 0.001 0.000 2.343 73 G HA2 0.194 4.154 3.960 -0.000 0.000 0.254 73 G HA3 0.194 4.154 3.960 -0.000 0.000 0.254 73 G C -2.304 172.487 174.900 -0.181 0.000 1.277 73 G CA -0.641 44.381 45.100 -0.130 0.000 0.909 73 G HN 0.162 nan 8.290 nan 0.000 0.502 74 P HA 0.210 nan 4.420 nan 0.000 0.293 74 P C -1.429 175.725 177.300 -0.243 0.000 1.300 74 P CA -0.461 62.573 63.100 -0.110 0.000 0.792 74 P CB 0.922 32.585 31.700 -0.062 0.000 0.925 75 Y N 3.180 123.482 120.300 0.002 0.000 2.491 75 Y HA 0.254 4.804 4.550 -0.000 0.000 0.334 75 Y C 1.573 177.475 175.900 0.004 0.000 0.969 75 Y CA -0.210 57.892 58.100 0.002 0.000 1.241 75 Y CB 1.076 39.538 38.460 0.002 0.000 1.105 75 Y HN 0.482 nan 8.280 nan 0.000 0.503 76 K N 0.253 120.705 120.400 0.086 0.000 3.553 76 K HA -0.225 4.095 4.320 -0.000 0.000 0.280 76 K C 0.725 177.353 176.600 0.047 0.000 1.061 76 K CA 1.459 57.782 56.287 0.059 0.000 1.101 76 K CB -1.102 31.442 32.500 0.072 0.000 1.421 76 K HN 0.844 nan 8.250 nan 0.000 0.440 77 G N 0.120 108.956 108.800 0.060 0.000 2.511 77 G HA2 0.678 4.638 3.960 -0.000 0.000 0.318 77 G HA3 0.678 4.638 3.960 -0.000 0.000 0.318 77 G C -1.421 173.499 174.900 0.033 0.000 1.210 77 G CA -0.523 44.605 45.100 0.046 0.000 0.969 77 G HN 0.054 nan 8.290 nan 0.000 0.484 78 I N 0.625 121.208 120.570 0.023 0.000 2.582 78 I HA 0.360 4.530 4.170 -0.000 0.000 0.292 78 I C 0.139 176.264 176.117 0.014 0.000 1.066 78 I CA -0.765 60.542 61.300 0.013 0.000 1.053 78 I CB 1.925 39.926 38.000 0.002 0.000 1.241 78 I HN 0.539 nan 8.210 nan 0.000 0.421 79 E N 0.000 120.208 120.200 0.013 0.000 2.725 79 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 79 E CA 0.000 56.406 56.400 0.010 0.000 0.976 79 E CB 0.000 29.706 29.700 0.010 0.000 0.812 79 E HN 0.000 nan 8.360 nan 0.000 0.440