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 1oay_1_M DATA FIRST_RESID 2 DATA SEQUENCE AVVTQESALT TSPGETVTLT cRSSTXAVTX XXXANWVQEK PRHLFTGLIX DATA SEQUENCE XXNNRXXXVP ARFSGSLIGN KAALTITGAQ TEDEAIYFcA XXXXXXXVFG DATA SEQUENCE GGT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.580 177.584 -0.006 0.000 1.274 2 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 2 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 3 V N 2.249 122.164 119.914 0.001 0.000 2.530 3 V HA 0.336 4.456 4.120 -0.000 0.000 0.282 3 V C 0.394 176.491 176.094 0.005 0.000 1.048 3 V CA -0.335 61.971 62.300 0.009 0.000 0.997 3 V CB 1.538 33.370 31.823 0.014 0.000 0.987 3 V HN 0.676 nan 8.190 nan 0.000 0.477 4 V N 4.697 124.617 119.914 0.011 0.000 2.288 4 V HA 0.220 4.340 4.120 -0.000 0.000 0.266 4 V C 0.559 176.664 176.094 0.018 0.000 1.048 4 V CA -0.192 62.110 62.300 0.002 0.000 0.842 4 V CB 1.003 32.820 31.823 -0.010 0.000 1.064 4 V HN 0.986 nan 8.190 nan 0.000 0.472 5 T N 5.708 120.271 114.554 0.015 0.000 2.910 5 T HA 0.484 4.834 4.350 -0.000 0.000 0.293 5 T C -0.004 174.711 174.700 0.024 0.000 1.015 5 T CA -0.101 62.013 62.100 0.023 0.000 1.094 5 T CB 1.108 69.989 68.868 0.021 0.000 0.968 5 T HN 0.762 nan 8.240 nan 0.000 0.521 6 Q N 0.907 120.727 119.800 0.034 0.000 3.019 6 Q HA 0.433 4.773 4.340 -0.000 0.000 0.337 6 Q C -0.840 175.186 176.000 0.043 0.000 0.900 6 Q CA -1.121 54.707 55.803 0.043 0.000 0.800 6 Q CB 1.229 29.994 28.738 0.044 0.000 1.437 6 Q HN 0.549 nan 8.270 nan 0.000 0.505 7 E N -0.050 120.180 120.200 0.050 0.000 2.312 7 E HA 0.492 4.841 4.350 -0.000 0.000 0.259 7 E C -0.235 176.385 176.600 0.032 0.000 1.122 7 E CA 0.098 56.522 56.400 0.039 0.000 0.922 7 E CB 1.441 31.164 29.700 0.039 0.000 1.109 7 E HN 0.569 nan 8.360 nan 0.000 0.442 8 S N -0.628 115.083 115.700 0.018 0.000 7.342 8 S HA 0.061 4.530 4.470 -0.000 0.000 0.051 8 S C -1.540 173.068 174.600 0.012 0.000 1.526 8 S CA 0.129 58.338 58.200 0.015 0.000 0.928 8 S CB -1.143 62.067 63.200 0.016 0.000 0.745 8 S HN 1.020 nan 8.310 nan 0.000 0.537 9 A N 1.875 124.703 122.820 0.013 0.000 2.604 9 A HA 0.644 4.963 4.320 -0.000 0.000 0.285 9 A C -0.500 177.090 177.584 0.011 0.000 1.095 9 A CA -0.453 51.591 52.037 0.011 0.000 0.842 9 A CB 0.515 19.520 19.000 0.009 0.000 1.385 9 A HN 0.478 nan 8.150 nan 0.000 0.404 10 L N 0.891 122.121 121.223 0.012 0.000 2.671 10 L HA 0.635 4.975 4.340 -0.000 0.000 0.188 10 L C 0.419 177.292 176.870 0.005 0.000 1.165 10 L CA 0.010 54.855 54.840 0.008 0.000 0.926 10 L CB 0.761 42.825 42.059 0.007 0.000 1.664 10 L HN 0.727 nan 8.230 nan 0.000 0.512 11 T N -0.903 113.651 114.554 0.000 0.000 3.291 11 T HA 0.413 4.763 4.350 -0.000 0.000 0.344 11 T C -0.783 173.913 174.700 -0.007 0.000 1.293 11 T CA -0.519 61.580 62.100 -0.001 0.000 1.108 11 T CB 1.862 70.729 68.868 -0.001 0.000 1.231 11 T HN 0.607 nan 8.240 nan 0.000 0.474 12 T N 0.715 115.264 114.554 -0.008 0.000 2.739 12 T HA 0.737 5.086 4.350 -0.000 0.000 0.303 12 T C -1.199 173.493 174.700 -0.012 0.000 1.389 12 T CA -0.360 61.732 62.100 -0.014 0.000 1.001 12 T CB 2.002 70.855 68.868 -0.024 0.000 1.436 12 T HN 0.559 nan 8.240 nan 0.000 0.500 13 S N 0.788 116.477 115.700 -0.017 0.000 2.715 13 S HA 0.797 5.267 4.470 -0.000 0.000 0.307 13 S C -2.686 171.901 174.600 -0.021 0.000 1.119 13 S CA -1.290 56.900 58.200 -0.016 0.000 0.937 13 S CB 1.476 64.667 63.200 -0.015 0.000 1.150 13 S HN 0.524 nan 8.310 nan 0.000 0.521 14 P HA 0.323 nan 4.420 nan 0.000 0.271 14 P C 0.639 177.921 177.300 -0.029 0.000 1.220 14 P CA 0.619 63.705 63.100 -0.024 0.000 0.768 14 P CB 0.406 32.097 31.700 -0.016 0.000 0.848 15 G N 1.691 110.467 108.800 -0.040 0.000 2.284 15 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.230 15 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.230 15 G C 0.244 175.117 174.900 -0.046 0.000 1.021 15 G CA -0.329 44.746 45.100 -0.041 0.000 0.619 15 G HN 0.518 nan 8.290 nan 0.000 0.510 16 E N 1.125 121.299 120.200 -0.044 0.000 2.371 16 E HA 0.496 4.846 4.350 -0.000 0.000 0.257 16 E C -0.031 176.533 176.600 -0.061 0.000 1.134 16 E CA 0.280 56.653 56.400 -0.046 0.000 0.919 16 E CB 0.574 30.252 29.700 -0.037 0.000 1.025 16 E HN 0.233 nan 8.360 nan 0.000 0.438 17 T N 0.616 115.134 114.554 -0.061 0.000 2.795 17 T HA 0.381 4.731 4.350 -0.000 0.000 0.282 17 T C -0.530 174.127 174.700 -0.072 0.000 0.980 17 T CA -0.540 61.514 62.100 -0.076 0.000 1.012 17 T CB 1.220 70.045 68.868 -0.071 0.000 0.936 17 T HN 0.169 nan 8.240 nan 0.000 0.457 18 V N 3.873 123.733 119.914 -0.090 0.000 2.531 18 V HA 0.582 4.702 4.120 -0.000 0.000 0.301 18 V C -0.459 175.573 176.094 -0.102 0.000 1.034 18 V CA -0.331 61.920 62.300 -0.081 0.000 0.865 18 V CB 2.048 33.826 31.823 -0.074 0.000 0.995 18 V HN 0.999 nan 8.190 nan 0.000 0.424 19 T N 7.903 122.410 114.554 -0.079 0.000 2.867 19 T HA 0.719 5.069 4.350 -0.000 0.000 0.282 19 T C -0.631 174.030 174.700 -0.064 0.000 1.000 19 T CA -0.226 61.823 62.100 -0.086 0.000 1.042 19 T CB 1.341 70.174 68.868 -0.059 0.000 0.973 19 T HN 0.424 nan 8.240 nan 0.000 0.465 20 L N 2.458 123.631 121.223 -0.083 0.000 2.303 20 L HA 0.764 5.104 4.340 -0.000 0.000 0.266 20 L C 0.767 177.703 176.870 0.111 0.000 1.011 20 L CA -0.542 54.300 54.840 0.002 0.000 0.818 20 L CB 2.129 44.161 42.059 -0.045 0.000 1.326 20 L HN 0.870 nan 8.230 nan 0.000 0.435 21 T N -2.710 111.974 114.554 0.217 0.000 2.888 21 T HA 0.734 5.084 4.350 -0.000 0.000 0.288 21 T C -1.075 173.799 174.700 0.289 0.000 1.063 21 T CA -0.825 61.419 62.100 0.239 0.000 1.010 21 T CB 1.701 70.642 68.868 0.122 0.000 1.214 21 T HN 0.680 nan 8.240 nan 0.000 0.533 22 c N 1.214 119.923 118.600 0.182 0.000 2.924 22 c HA 0.687 5.257 4.570 -0.000 0.000 0.400 22 c C -0.839 173.259 174.090 0.013 0.000 1.032 22 c CA -0.565 55.783 56.329 0.032 0.000 1.236 22 c CB 0.443 42.861 42.510 -0.152 0.000 1.660 22 c HN 1.136 nan 8.230 nan 0.000 0.510 23 R N 3.786 124.284 120.500 -0.002 0.000 2.343 23 R HA 0.571 4.911 4.340 -0.000 0.000 0.320 23 R C -0.191 176.107 176.300 -0.004 0.000 0.956 23 R CA -0.004 56.099 56.100 0.006 0.000 0.836 23 R CB 1.618 31.929 30.300 0.017 0.000 1.151 23 R HN 0.775 nan 8.270 nan 0.000 0.450 24 S N 1.424 117.119 115.700 -0.008 0.000 2.549 24 S HA 0.004 4.474 4.470 -0.000 0.000 0.279 24 S C 1.410 176.007 174.600 -0.004 0.000 1.321 24 S CA -0.136 58.056 58.200 -0.013 0.000 1.054 24 S CB 1.018 64.208 63.200 -0.016 0.000 0.899 24 S HN 0.765 nan 8.310 nan 0.000 0.497 25 S N 3.492 119.189 115.700 -0.005 0.000 2.383 25 S HA -0.044 4.426 4.470 -0.000 0.000 0.227 25 S C 1.144 175.744 174.600 -0.001 0.000 1.026 25 S CA 0.998 59.197 58.200 -0.001 0.000 0.981 25 S CB -1.039 62.160 63.200 -0.001 0.000 0.818 25 S HN 0.902 nan 8.310 nan 0.000 0.472 29 V N 1.760 121.681 119.914 0.011 0.000 2.546 29 V HA 0.643 4.763 4.120 -0.000 0.000 0.284 29 V C 0.569 176.673 176.094 0.017 0.000 1.050 29 V CA 0.208 62.515 62.300 0.011 0.000 0.981 29 V CB 1.262 33.096 31.823 0.019 0.000 0.990 29 V HN 1.024 nan 8.190 nan 0.000 0.474 36 N N -0.246 118.390 118.700 -0.107 0.000 2.362 36 N HA 0.722 5.462 4.740 -0.000 0.000 0.299 36 N C -1.814 173.590 175.510 -0.176 0.000 1.170 36 N CA -0.194 52.847 53.050 -0.015 0.000 0.825 36 N CB 1.560 40.029 38.487 -0.030 0.000 1.299 36 N HN 0.608 nan 8.380 nan 0.000 0.502 37 W N 0.989 122.355 121.300 0.111 0.000 2.900 37 W HA 0.473 5.133 4.660 -0.000 0.000 0.336 37 W C -0.588 176.050 176.519 0.198 0.000 1.064 37 W CA -0.472 56.969 57.345 0.160 0.000 1.237 37 W CB 1.120 30.652 29.460 0.120 0.000 1.391 37 W HN -0.012 nan 8.180 nan 0.000 0.468 38 V N 2.334 122.534 119.914 0.476 0.000 2.994 38 V HA 0.568 4.688 4.120 -0.000 0.000 0.318 38 V C -0.634 175.691 176.094 0.386 0.000 1.085 38 V CA -1.072 61.479 62.300 0.417 0.000 0.998 38 V CB 2.038 34.155 31.823 0.490 0.000 1.063 38 V HN 0.484 nan 8.190 nan 0.000 0.447 39 Q N 1.740 121.646 119.800 0.175 0.000 2.350 39 Q HA 0.315 4.655 4.340 -0.000 0.000 0.255 39 Q C -1.022 174.836 176.000 -0.237 0.000 0.951 39 Q CA -0.305 55.364 55.803 -0.223 0.000 0.751 39 Q CB 1.510 30.033 28.738 -0.357 0.000 1.296 39 Q HN 0.849 nan 8.270 nan 0.000 0.453 40 E N 4.634 124.616 120.200 -0.363 0.000 1.993 40 E HA 0.172 4.522 4.350 -0.000 0.000 0.271 40 E C -0.593 175.732 176.600 -0.457 0.000 1.008 40 E CA -0.529 55.478 56.400 -0.655 0.000 0.814 40 E CB 0.601 29.818 29.700 -0.805 0.000 1.098 40 E HN 0.332 nan 8.360 nan 0.000 0.407 41 K N 3.623 123.808 120.400 -0.359 0.000 2.230 41 K HA 0.232 4.552 4.320 -0.000 0.000 0.253 41 K C -2.263 174.202 176.600 -0.225 0.000 1.008 41 K CA -1.756 54.390 56.287 -0.236 0.000 0.910 41 K CB -0.068 32.340 32.500 -0.153 0.000 0.994 41 K HN 0.409 nan 8.250 nan 0.000 0.495 42 P HA 0.034 nan 4.420 nan 0.000 0.270 42 P C -0.259 176.948 177.300 -0.155 0.000 1.227 42 P CA 0.183 63.188 63.100 -0.159 0.000 0.788 42 P CB 0.328 31.959 31.700 -0.115 0.000 0.926 43 R N 0.183 120.558 120.500 -0.208 0.000 3.654 43 R HA -0.218 4.122 4.340 -0.000 0.000 0.302 43 R C -0.356 175.878 176.300 -0.110 0.000 1.166 43 R CA 0.823 56.809 56.100 -0.191 0.000 0.810 43 R CB -2.795 27.456 30.300 -0.082 0.000 1.323 43 R HN 0.782 nan 8.270 nan 0.000 0.478 44 H N -2.933 116.126 119.070 -0.018 0.000 2.820 44 H HA -0.221 4.335 4.556 -0.000 0.000 0.295 44 H C -0.645 174.743 175.328 0.100 0.000 1.187 44 H CA 0.627 56.709 56.048 0.057 0.000 1.144 44 H CB -0.538 29.301 29.762 0.129 0.000 1.354 44 H HN -0.008 nan 8.280 nan 0.000 0.395 45 L N 0.636 121.876 121.223 0.029 0.000 2.326 45 L HA 0.427 4.766 4.340 -0.000 0.000 0.278 45 L C 0.326 177.139 176.870 -0.094 0.000 1.092 45 L CA 0.405 55.272 54.840 0.044 0.000 0.810 45 L CB 0.290 42.340 42.059 -0.015 0.000 1.153 45 L HN 0.106 nan 8.230 nan 0.000 0.439 46 F N 0.579 120.535 119.950 0.010 0.000 2.654 46 F HA 0.759 5.286 4.527 -0.000 0.000 0.334 46 F C 0.122 175.917 175.800 -0.008 0.000 1.078 46 F CA -0.537 57.465 58.000 0.004 0.000 0.986 46 F CB 2.389 41.392 39.000 0.004 0.000 1.362 46 F HN 0.225 nan 8.300 nan 0.000 0.498 47 T N 0.326 115.008 114.554 0.212 0.000 3.933 47 T HA 0.423 4.773 4.350 -0.000 0.000 0.379 47 T C -0.444 174.318 174.700 0.103 0.000 1.232 47 T CA -0.859 61.303 62.100 0.103 0.000 1.122 47 T CB 1.133 70.012 68.868 0.019 0.000 1.239 47 T HN 0.929 nan 8.240 nan 0.000 0.475 48 G N 1.553 110.411 108.800 0.098 0.000 2.569 48 G HA2 0.579 4.539 3.960 -0.000 0.000 0.249 48 G HA3 0.579 4.539 3.960 -0.000 0.000 0.249 48 G C 0.340 175.272 174.900 0.055 0.000 1.216 48 G CA -0.232 44.930 45.100 0.103 0.000 0.845 48 G HN 0.673 nan 8.290 nan 0.000 0.568 49 L N 0.463 121.733 121.223 0.078 0.000 3.147 49 L HA 0.431 4.771 4.340 -0.000 0.000 0.166 49 L C 0.738 177.650 176.870 0.070 0.000 1.146 49 L CA -0.179 54.668 54.840 0.012 0.000 0.858 49 L CB -0.102 41.916 42.059 -0.069 0.000 1.500 49 L HN 0.351 nan 8.230 nan 0.000 0.547 55 N N 1.688 120.430 118.700 0.070 0.000 2.589 55 N HA 0.235 4.974 4.740 -0.000 0.000 0.232 55 N C -0.150 175.398 175.510 0.064 0.000 1.015 55 N CA -0.643 52.441 53.050 0.058 0.000 0.931 55 N CB 1.064 39.582 38.487 0.053 0.000 1.150 55 N HN 0.349 nan 8.380 nan 0.000 0.512 61 P HA 0.285 nan 4.420 nan 0.000 0.270 61 P C 0.997 178.403 177.300 0.176 0.000 1.221 61 P CA 0.366 63.587 63.100 0.202 0.000 0.788 61 P CB 0.765 32.603 31.700 0.229 0.000 0.904 62 A N 1.992 124.860 122.820 0.080 0.000 2.015 62 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 62 A C 2.034 179.618 177.584 -0.000 0.000 1.163 62 A CA 1.431 53.492 52.037 0.042 0.000 0.646 62 A CB -0.783 18.226 19.000 0.014 0.000 0.806 62 A HN 0.698 nan 8.150 nan 0.000 0.448 63 R N -1.273 119.187 120.500 -0.068 0.000 2.105 63 R HA -0.085 4.255 4.340 -0.000 0.000 0.239 63 R C -0.198 175.947 176.300 -0.258 0.000 1.135 63 R CA 0.968 56.946 56.100 -0.204 0.000 0.967 63 R CB -0.806 29.296 30.300 -0.329 0.000 0.861 63 R HN 0.360 nan 8.270 nan 0.000 0.442 64 F N 3.001 122.924 119.950 -0.046 0.000 2.487 64 F HA 0.107 4.634 4.527 -0.000 0.000 0.364 64 F C 0.368 176.114 175.800 -0.090 0.000 1.126 64 F CA -0.096 57.859 58.000 -0.076 0.000 1.135 64 F CB 0.762 39.745 39.000 -0.028 0.000 1.127 64 F HN 0.145 nan 8.300 nan 0.000 0.559 65 S N 1.966 117.670 115.700 0.006 0.000 2.548 65 S HA 0.897 5.367 4.470 -0.000 0.000 0.286 65 S C -0.378 174.152 174.600 -0.117 0.000 1.098 65 S CA -0.904 57.273 58.200 -0.039 0.000 0.930 65 S CB 1.859 65.028 63.200 -0.052 0.000 1.070 65 S HN 0.713 nan 8.310 nan 0.000 0.480 66 G N 0.454 109.203 108.800 -0.085 0.000 2.420 66 G HA2 0.740 4.700 3.960 -0.000 0.000 0.331 66 G HA3 0.740 4.700 3.960 -0.000 0.000 0.331 66 G C -0.469 174.409 174.900 -0.035 0.000 1.168 66 G CA -0.374 44.665 45.100 -0.102 0.000 0.936 66 G HN 1.545 nan 8.290 nan 0.000 0.479 67 S N -0.179 115.513 115.700 -0.014 0.000 2.757 67 S HA 0.716 5.185 4.470 -0.000 0.000 0.285 67 S C -1.480 173.150 174.600 0.050 0.000 1.196 67 S CA -0.884 57.324 58.200 0.014 0.000 0.856 67 S CB 0.966 64.160 63.200 -0.011 0.000 1.212 67 S HN 0.614 nan 8.310 nan 0.000 0.516 68 L N 0.879 122.127 121.223 0.041 0.000 2.385 68 L HA 0.619 4.959 4.340 -0.000 0.000 0.273 68 L C -1.280 175.612 176.870 0.036 0.000 0.990 68 L CA -0.669 54.202 54.840 0.052 0.000 0.821 68 L CB 1.769 43.856 42.059 0.047 0.000 1.279 68 L HN 0.641 nan 8.230 nan 0.000 0.412 69 I N 3.080 123.676 120.570 0.042 0.000 2.555 69 I HA 0.399 4.569 4.170 -0.000 0.000 0.275 69 I C 0.946 177.081 176.117 0.030 0.000 1.082 69 I CA -0.135 61.183 61.300 0.030 0.000 1.167 69 I CB 1.030 39.047 38.000 0.028 0.000 1.312 69 I HN 0.938 nan 8.210 nan 0.000 0.493 70 G N 5.512 114.327 108.800 0.024 0.000 4.026 70 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.309 70 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.309 70 G C 0.522 175.437 174.900 0.024 0.000 1.411 70 G CA 0.643 45.755 45.100 0.021 0.000 1.037 70 G HN 0.744 nan 8.290 nan 0.000 0.687 71 N N 0.600 119.317 118.700 0.027 0.000 2.387 71 N HA 0.286 5.026 4.740 -0.000 0.000 0.259 71 N C -0.394 175.137 175.510 0.035 0.000 1.369 71 N CA 0.089 53.155 53.050 0.027 0.000 0.867 71 N CB 0.911 39.410 38.487 0.020 0.000 1.341 71 N HN 0.653 nan 8.380 nan 0.000 0.495 72 K N 0.815 121.244 120.400 0.050 0.000 2.637 72 K HA 0.517 4.837 4.320 -0.000 0.000 0.248 72 K C -0.833 175.833 176.600 0.110 0.000 0.971 72 K CA -0.473 55.856 56.287 0.069 0.000 0.858 72 K CB 2.496 35.036 32.500 0.067 0.000 1.170 72 K HN 0.248 nan 8.250 nan 0.000 0.443 73 A N 2.124 125.029 122.820 0.141 0.000 2.520 73 A HA 0.579 4.899 4.320 -0.000 0.000 0.235 73 A C -0.181 177.647 177.584 0.406 0.000 1.065 73 A CA 0.250 52.431 52.037 0.240 0.000 0.764 73 A CB 0.321 19.474 19.000 0.255 0.000 1.002 73 A HN 0.750 nan 8.150 nan 0.000 0.502 74 A N 0.562 123.586 122.820 0.340 0.000 2.485 74 A HA 0.760 5.080 4.320 -0.000 0.000 0.292 74 A C -1.092 176.259 177.584 -0.388 0.000 1.147 74 A CA -0.468 51.642 52.037 0.122 0.000 0.750 74 A CB 1.422 20.430 19.000 0.014 0.000 1.331 74 A HN 1.842 nan 8.150 nan 0.000 0.419 75 L N 0.891 121.677 121.223 -0.728 0.000 2.534 75 L HA 0.439 4.779 4.340 -0.000 0.000 0.259 75 L C -0.614 175.966 176.870 -0.483 0.000 1.108 75 L CA 0.307 54.587 54.840 -0.933 0.000 0.905 75 L CB 1.332 42.297 42.059 -1.822 0.000 1.138 75 L HN 0.600 nan 8.230 nan 0.000 0.475 76 T N 5.187 119.559 114.554 -0.303 0.000 2.794 76 T HA 0.466 4.816 4.350 -0.000 0.000 0.296 76 T C 0.378 174.942 174.700 -0.227 0.000 0.949 76 T CA 0.347 62.317 62.100 -0.216 0.000 1.101 76 T CB 0.406 69.184 68.868 -0.150 0.000 0.905 76 T HN 0.380 nan 8.240 nan 0.000 0.516 77 I N 3.857 124.278 120.570 -0.248 0.000 2.361 77 I HA 0.158 4.328 4.170 -0.000 0.000 0.282 77 I C 0.490 176.452 176.117 -0.257 0.000 1.075 77 I CA -0.562 60.535 61.300 -0.338 0.000 1.205 77 I CB 0.348 38.118 38.000 -0.384 0.000 1.406 77 I HN 0.540 nan 8.210 nan 0.000 0.481 78 T N 4.062 118.483 114.554 -0.223 0.000 2.738 78 T HA 0.360 4.709 4.350 -0.000 0.000 0.293 78 T C 0.894 175.499 174.700 -0.158 0.000 0.913 78 T CA -0.197 61.809 62.100 -0.157 0.000 1.103 78 T CB 0.672 69.469 68.868 -0.119 0.000 0.880 78 T HN 0.955 nan 8.240 nan 0.000 0.526 79 G N 2.568 111.291 108.800 -0.128 0.000 2.546 79 G HA2 0.092 4.051 3.960 -0.000 0.000 0.285 79 G HA3 0.092 4.051 3.960 -0.000 0.000 0.285 79 G C 0.148 174.967 174.900 -0.135 0.000 1.105 79 G CA -0.529 44.505 45.100 -0.110 0.000 1.189 79 G HN 1.165 nan 8.290 nan 0.000 0.534 80 A N 0.861 123.603 122.820 -0.130 0.000 2.425 80 A HA 0.685 5.004 4.320 -0.000 0.000 0.242 80 A C 0.622 178.163 177.584 -0.072 0.000 1.077 80 A CA 0.228 52.188 52.037 -0.128 0.000 0.781 80 A CB 0.520 19.462 19.000 -0.096 0.000 1.020 80 A HN 0.646 nan 8.150 nan 0.000 0.494 81 Q N -0.127 119.645 119.800 -0.046 0.000 2.385 81 Q HA 0.383 4.722 4.340 -0.000 0.000 0.262 81 Q C 0.999 177.009 176.000 0.016 0.000 1.050 81 Q CA -0.478 55.319 55.803 -0.011 0.000 0.903 81 Q CB 0.567 29.305 28.738 0.001 0.000 1.325 81 Q HN 0.758 nan 8.270 nan 0.000 0.485 82 T N 1.089 115.653 114.554 0.017 0.000 2.777 82 T HA -0.139 4.211 4.350 -0.000 0.000 0.266 82 T C 1.357 176.077 174.700 0.034 0.000 1.040 82 T CA 1.759 63.872 62.100 0.021 0.000 1.141 82 T CB 0.032 68.907 68.868 0.012 0.000 0.868 82 T HN 0.624 nan 8.240 nan 0.000 0.444 83 E N 1.336 121.561 120.200 0.042 0.000 2.347 83 E HA -0.158 4.192 4.350 -0.000 0.000 0.196 83 E C 1.012 177.664 176.600 0.086 0.000 1.008 83 E CA 1.059 57.489 56.400 0.049 0.000 0.852 83 E CB -0.333 29.397 29.700 0.050 0.000 0.783 83 E HN 0.338 nan 8.360 nan 0.000 0.505 84 D N 2.003 122.485 120.400 0.137 0.000 2.218 84 D HA -0.139 4.501 4.640 -0.000 0.000 0.204 84 D C 0.661 177.104 176.300 0.239 0.000 0.976 84 D CA 0.875 55.037 54.000 0.271 0.000 0.853 84 D CB -0.295 40.662 40.800 0.261 0.000 0.939 84 D HN 0.501 nan 8.370 nan 0.000 0.481 85 E N 0.355 120.633 120.200 0.130 0.000 2.568 85 E HA 0.154 4.504 4.350 -0.000 0.000 0.262 85 E C -0.723 175.846 176.600 -0.051 0.000 0.961 85 E CA 0.068 56.518 56.400 0.084 0.000 0.945 85 E CB 0.325 30.045 29.700 0.034 0.000 0.924 85 E HN 0.092 nan 8.360 nan 0.000 0.467 86 A N 4.176 126.932 122.820 -0.106 0.000 2.574 86 A HA 0.234 4.554 4.320 -0.000 0.000 0.298 86 A C -0.803 176.644 177.584 -0.228 0.000 0.987 86 A CA -0.815 51.046 52.037 -0.293 0.000 0.678 86 A CB 0.381 19.043 19.000 -0.564 0.000 1.296 86 A HN 0.624 nan 8.150 nan 0.000 0.420 87 I N 2.974 123.410 120.570 -0.224 0.000 2.472 87 I HA 0.076 4.246 4.170 -0.000 0.000 0.305 87 I C -0.414 175.527 176.117 -0.293 0.000 1.196 87 I CA 0.263 61.426 61.300 -0.228 0.000 1.613 87 I CB -0.912 36.944 38.000 -0.240 0.000 1.501 87 I HN 0.509 nan 8.210 nan 0.000 0.754 88 Y N 4.733 124.940 120.300 -0.155 0.000 2.578 88 Y HA 0.189 4.739 4.550 -0.000 0.000 0.339 88 Y C 0.304 176.091 175.900 -0.189 0.000 1.231 88 Y CA 0.526 58.620 58.100 -0.010 0.000 1.461 88 Y CB 0.344 38.896 38.460 0.153 0.000 1.323 88 Y HN 0.249 nan 8.280 nan 0.000 0.590 89 F N 0.241 120.389 119.950 0.330 0.000 2.613 89 F HA 0.696 5.223 4.527 -0.000 0.000 0.342 89 F C -0.391 175.471 175.800 0.102 0.000 1.066 89 F CA -1.051 57.084 58.000 0.225 0.000 1.002 89 F CB 1.740 40.889 39.000 0.248 0.000 1.319 89 F HN 0.587 nan 8.300 nan 0.000 0.495 90 c N 0.583 119.282 118.600 0.164 0.000 2.931 90 c HA 0.928 5.498 4.570 -0.000 0.000 0.370 90 c C -0.780 173.186 174.090 -0.207 0.000 1.071 90 c CA -0.744 55.398 56.329 -0.310 0.000 1.266 90 c CB 0.323 42.198 42.510 -1.057 0.000 1.691 90 c HN 1.135 nan 8.230 nan 0.000 0.511 100 F N 1.701 121.621 119.950 -0.049 0.000 2.375 100 F HA 0.802 5.329 4.527 -0.000 0.000 0.317 100 F C 1.443 177.257 175.800 0.023 0.000 1.124 100 F CA 0.516 58.488 58.000 -0.046 0.000 1.050 100 F CB 1.136 40.068 39.000 -0.114 0.000 1.314 100 F HN 0.648 nan 8.300 nan 0.000 0.511 101 G N -0.247 108.798 108.800 0.409 0.000 2.606 101 G HA2 0.362 4.322 3.960 -0.000 0.000 0.252 101 G HA3 0.362 4.322 3.960 -0.000 0.000 0.252 101 G C 0.822 175.990 174.900 0.448 0.000 1.206 101 G CA -0.155 45.170 45.100 0.375 0.000 0.861 101 G HN 0.889 nan 8.290 nan 0.000 0.561 102 G N -1.049 107.919 108.800 0.281 0.000 2.551 102 G HA2 0.462 4.421 3.960 -0.000 0.000 0.216 102 G HA3 0.462 4.421 3.960 -0.000 0.000 0.216 102 G C 1.010 176.063 174.900 0.254 0.000 1.137 102 G CA 0.894 46.136 45.100 0.237 0.000 0.798 102 G HN 2.010 nan 8.290 nan 0.000 0.536 103 G N -1.791 107.040 108.800 0.052 0.000 2.767 103 G HA2 0.278 4.237 3.960 -0.000 0.000 0.686 103 G HA3 0.278 4.237 3.960 -0.000 0.000 0.686 103 G C -0.461 174.349 174.900 -0.151 0.000 1.213 103 G CA -0.177 44.709 45.100 -0.357 0.000 0.803 103 G HN 0.848 nan 8.290 nan 0.000 0.603 104 T N 0.000 114.442 114.554 -0.187 0.000 3.816 104 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 104 T CA 0.000 62.059 62.100 -0.068 0.000 1.349 104 T CB 0.000 68.853 68.868 -0.025 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658