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 1kba_1_A DATA FIRST_RESID 1 DATA SEQUENCE RTcLISPSST PQTcPNGQDI cFLKAQcDKF cSIRGPVIEQ GcVATcPQFR DATA SEQUENCE SNYRSLLccT TDNcNH 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 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.298 176.300 -0.004 0.000 0.893 1 R CA 0.000 56.101 56.100 0.002 0.000 0.921 1 R CB 0.000 30.303 30.300 0.005 0.000 0.687 2 T N -0.830 113.719 114.554 -0.008 0.000 2.887 2 T HA 0.806 5.158 4.350 0.003 0.000 0.288 2 T C -0.495 174.192 174.700 -0.021 0.000 1.021 2 T CA -0.651 61.439 62.100 -0.016 0.000 1.000 2 T CB 1.677 70.534 68.868 -0.018 0.000 1.034 2 T HN 0.610 nan 8.240 nan 0.000 0.467 3 c N 1.621 120.200 118.600 -0.036 0.000 3.171 3 c HA 0.621 5.193 4.570 0.003 0.000 0.308 3 c C -0.377 173.674 174.090 -0.066 0.000 1.334 3 c CA -1.140 55.158 56.329 -0.053 0.000 1.473 3 c CB 1.690 44.151 42.510 -0.082 0.000 1.866 3 c HN 0.839 nan 8.230 nan 0.000 0.465 4 L N 2.335 123.516 121.223 -0.070 0.000 2.453 4 L HA 0.528 4.870 4.340 0.003 0.000 0.261 4 L C 0.054 176.858 176.870 -0.109 0.000 1.179 4 L CA 0.446 55.243 54.840 -0.071 0.000 0.813 4 L CB 0.740 42.774 42.059 -0.043 0.000 1.110 4 L HN 0.754 nan 8.230 nan 0.000 0.466 5 I N -1.607 118.911 120.570 -0.086 0.000 2.433 5 I HA 0.427 4.599 4.170 0.003 0.000 0.292 5 I C 1.112 177.187 176.117 -0.070 0.000 1.001 5 I CA -0.539 60.705 61.300 -0.094 0.000 1.119 5 I CB 1.751 39.708 38.000 -0.073 0.000 1.289 5 I HN 0.637 nan 8.210 nan 0.000 0.438 6 S N 5.042 120.696 115.700 -0.077 0.000 1.736 6 S HA -0.254 4.218 4.470 0.003 0.000 0.536 6 S C -0.970 173.615 174.600 -0.025 0.000 0.915 6 S CA 1.865 60.038 58.200 -0.044 0.000 3.375 6 S CB -2.613 60.573 63.200 -0.024 0.000 2.348 6 S HN 0.809 nan 8.310 nan 0.000 0.574 7 P HA -0.160 nan 4.420 nan 0.000 0.212 7 P C 1.900 179.193 177.300 -0.011 0.000 1.174 7 P CA 2.443 65.537 63.100 -0.009 0.000 0.934 7 P CB -0.352 31.343 31.700 -0.008 0.000 0.791 8 S N -3.097 112.594 115.700 -0.015 0.000 2.528 8 S HA 0.104 4.576 4.470 0.003 0.000 0.219 8 S C 0.772 175.360 174.600 -0.019 0.000 0.985 8 S CA 0.326 58.517 58.200 -0.015 0.000 0.914 8 S CB -1.087 62.103 63.200 -0.017 0.000 0.776 8 S HN 0.048 nan 8.310 nan 0.000 0.526 9 S N 1.961 117.646 115.700 -0.025 0.000 3.484 9 S HA -0.114 4.357 4.470 0.003 0.000 0.384 9 S C 0.302 174.882 174.600 -0.032 0.000 0.932 9 S CA 0.746 58.928 58.200 -0.028 0.000 1.293 9 S CB -1.961 61.230 63.200 -0.015 0.000 0.919 9 S HN 1.121 nan 8.310 nan 0.000 0.540 10 T N -1.292 113.240 114.554 -0.037 0.000 2.807 10 T HA 0.867 5.218 4.350 0.003 0.000 0.277 10 T C -3.407 171.269 174.700 -0.041 0.000 1.006 10 T CA -2.276 59.802 62.100 -0.036 0.000 1.006 10 T CB 2.112 70.962 68.868 -0.030 0.000 1.274 10 T HN 0.024 nan 8.240 nan 0.000 0.569 11 P HA 0.466 nan 4.420 nan 0.000 0.290 11 P C -1.410 175.870 177.300 -0.033 0.000 1.275 11 P CA -0.473 62.605 63.100 -0.037 0.000 0.841 11 P CB 0.969 32.648 31.700 -0.034 0.000 1.042 12 Q N -0.186 119.593 119.800 -0.035 0.000 2.418 12 Q HA 0.581 4.923 4.340 0.003 0.000 0.282 12 Q C -1.599 174.385 176.000 -0.027 0.000 1.044 12 Q CA -0.719 55.066 55.803 -0.030 0.000 0.813 12 Q CB 1.227 29.945 28.738 -0.034 0.000 1.428 12 Q HN 0.174 nan 8.270 nan 0.000 0.402 13 T N 2.071 116.614 114.554 -0.019 0.000 2.733 13 T HA 0.373 4.724 4.350 0.003 0.000 0.294 13 T C 0.096 174.790 174.700 -0.009 0.000 0.956 13 T CA -0.437 61.655 62.100 -0.013 0.000 0.987 13 T CB 0.078 68.940 68.868 -0.010 0.000 0.920 13 T HN 0.668 nan 8.240 nan 0.000 0.470 14 c N 5.453 124.049 118.600 -0.007 0.000 2.758 14 c HA 0.312 4.883 4.570 0.003 0.000 0.371 14 c C -1.385 172.708 174.090 0.004 0.000 1.342 14 c CA -0.710 55.619 56.329 -0.000 0.000 2.257 14 c CB -0.726 41.787 42.510 0.005 0.000 2.621 14 c HN 0.630 nan 8.230 nan 0.000 0.730 15 P HA 0.327 nan 4.420 nan 0.000 0.292 15 P C -1.141 176.167 177.300 0.012 0.000 1.304 15 P CA -0.723 62.383 63.100 0.010 0.000 0.848 15 P CB 0.451 32.158 31.700 0.011 0.000 1.260 16 N N -0.686 118.021 118.700 0.011 0.000 2.458 16 N HA 0.271 5.013 4.740 0.003 0.000 0.258 16 N C 0.912 176.432 175.510 0.016 0.000 1.219 16 N CA 0.624 53.681 53.050 0.012 0.000 0.902 16 N CB -0.043 38.450 38.487 0.010 0.000 1.076 16 N HN 0.642 nan 8.380 nan 0.000 0.455 17 G N 1.517 110.328 108.800 0.018 0.000 2.349 17 G HA2 -0.282 3.680 3.960 0.003 0.000 0.213 17 G HA3 -0.282 3.680 3.960 0.003 0.000 0.213 17 G C -0.203 174.714 174.900 0.029 0.000 1.044 17 G CA -0.143 44.970 45.100 0.022 0.000 0.633 17 G HN 0.650 nan 8.290 nan 0.000 0.506 18 Q N 2.045 121.863 119.800 0.031 0.000 2.681 18 Q HA 0.304 4.646 4.340 0.003 0.000 0.222 18 Q C 0.469 176.489 176.000 0.033 0.000 1.258 18 Q CA 0.276 56.104 55.803 0.041 0.000 1.014 18 Q CB 0.446 29.208 28.738 0.041 0.000 1.384 18 Q HN 0.748 nan 8.270 nan 0.000 0.570 19 D N 0.878 121.300 120.400 0.035 0.000 2.354 19 D HA 0.028 4.670 4.640 0.003 0.000 0.209 19 D C 0.413 176.734 176.300 0.036 0.000 1.015 19 D CA 0.234 54.252 54.000 0.029 0.000 0.867 19 D CB 0.698 41.513 40.800 0.025 0.000 0.933 19 D HN 0.324 nan 8.370 nan 0.000 0.520 20 I N 0.987 121.589 120.570 0.053 0.000 2.509 20 I HA 0.238 4.409 4.170 0.003 0.000 0.293 20 I C -0.294 175.877 176.117 0.090 0.000 1.020 20 I CA -0.915 60.427 61.300 0.069 0.000 1.088 20 I CB 2.416 40.467 38.000 0.084 0.000 1.267 20 I HN -0.105 nan 8.210 nan 0.000 0.430 21 c N 5.211 123.852 118.600 0.068 0.000 2.364 21 c HA 0.754 5.326 4.570 0.003 0.000 0.356 21 c C -0.212 173.945 174.090 0.112 0.000 1.201 21 c CA -0.491 55.854 56.329 0.027 0.000 2.227 21 c CB 0.439 42.940 42.510 -0.015 0.000 2.387 21 c HN 0.665 nan 8.230 nan 0.000 0.546 22 F N 0.780 120.727 119.950 -0.004 0.000 2.643 22 F HA 0.850 5.378 4.527 0.002 0.000 0.314 22 F C -1.461 174.325 175.800 -0.023 0.000 1.096 22 F CA -1.581 56.410 58.000 -0.016 0.000 0.953 22 F CB 1.107 40.093 39.000 -0.024 0.000 1.345 22 F HN 0.390 nan 8.300 nan 0.000 0.468 23 L N 2.905 124.293 121.223 0.275 0.000 2.404 23 L HA 0.575 4.916 4.340 0.003 0.000 0.272 23 L C -1.312 175.675 176.870 0.196 0.000 0.980 23 L CA -0.438 54.491 54.840 0.150 0.000 0.836 23 L CB 1.627 43.712 42.059 0.044 0.000 1.238 23 L HN 0.875 nan 8.230 nan 0.000 0.408 24 K N 4.633 125.148 120.400 0.193 0.000 2.463 24 K HA 0.861 5.182 4.320 0.003 0.000 0.255 24 K C -1.422 175.140 176.600 -0.063 0.000 0.942 24 K CA -0.517 55.747 56.287 -0.038 0.000 0.814 24 K CB 1.829 34.202 32.500 -0.211 0.000 1.122 24 K HN 0.706 nan 8.250 nan 0.000 0.425 25 A N 5.149 127.918 122.820 -0.085 0.000 2.341 25 A HA 0.241 4.563 4.320 0.003 0.000 0.326 25 A C -0.663 176.948 177.584 0.045 0.000 1.402 25 A CA -0.600 51.436 52.037 -0.001 0.000 0.957 25 A CB 0.398 19.419 19.000 0.035 0.000 1.151 25 A HN 0.834 nan 8.150 nan 0.000 0.533 26 Q N 1.167 121.021 119.800 0.089 0.000 2.351 26 Q HA 0.616 4.957 4.340 0.003 0.000 0.273 26 Q C -1.236 174.834 176.000 0.116 0.000 1.077 26 Q CA -0.703 55.221 55.803 0.202 0.000 0.843 26 Q CB 1.697 30.677 28.738 0.404 0.000 1.367 26 Q HN 0.514 nan 8.270 nan 0.000 0.449 27 c N 3.200 121.855 118.600 0.093 0.000 2.307 27 c HA 0.401 4.972 4.570 0.003 0.000 0.340 27 c C -0.215 173.904 174.090 0.048 0.000 1.275 27 c CA -0.531 55.835 56.329 0.062 0.000 1.811 27 c CB 0.049 42.587 42.510 0.048 0.000 2.372 27 c HN 0.930 nan 8.230 nan 0.000 0.531 28 D N 1.988 122.426 120.400 0.062 0.000 2.466 28 D HA 0.132 4.774 4.640 0.003 0.000 0.262 28 D C 0.869 177.248 176.300 0.132 0.000 1.177 28 D CA -0.930 53.105 54.000 0.058 0.000 1.035 28 D CB 0.414 41.224 40.800 0.017 0.000 1.105 28 D HN 0.563 nan 8.370 nan 0.000 0.551 29 K N -0.883 119.633 120.400 0.193 0.000 2.442 29 K HA -0.120 4.202 4.320 0.003 0.000 0.199 29 K C -0.045 176.861 176.600 0.510 0.000 1.044 29 K CA 0.913 57.391 56.287 0.318 0.000 0.941 29 K CB -0.175 32.553 32.500 0.379 0.000 0.759 29 K HN 0.277 nan 8.250 nan 0.000 0.472 30 F N -0.168 119.784 119.950 0.002 0.000 2.855 30 F HA 0.228 4.756 4.527 0.003 0.000 0.317 30 F C 1.473 177.278 175.800 0.008 0.000 1.169 30 F CA -1.512 56.490 58.000 0.005 0.000 1.299 30 F CB -0.923 38.080 39.000 0.005 0.000 0.962 30 F HN 0.064 nan 8.300 nan 0.000 0.506 31 c N 0.553 119.254 118.600 0.168 0.000 2.393 31 c HA -0.233 4.339 4.570 0.003 0.000 0.276 31 c C 3.092 177.228 174.090 0.077 0.000 1.215 31 c CA 2.394 58.785 56.329 0.103 0.000 1.743 31 c CB -1.069 41.485 42.510 0.072 0.000 2.044 31 c HN 0.665 nan 8.230 nan 0.000 0.464 32 S N 0.366 116.094 115.700 0.048 0.000 2.441 32 S HA -0.182 4.290 4.470 0.003 0.000 0.242 32 S C 1.242 175.855 174.600 0.022 0.000 1.018 32 S CA 2.321 60.534 58.200 0.022 0.000 0.988 32 S CB -0.592 62.607 63.200 -0.002 0.000 0.778 32 S HN 0.648 nan 8.310 nan 0.000 0.498 33 I N -0.237 120.357 120.570 0.040 0.000 3.883 33 I HA 0.322 4.494 4.170 0.003 0.000 0.305 33 I C 2.625 178.783 176.117 0.067 0.000 1.247 33 I CA 0.054 61.379 61.300 0.041 0.000 1.350 33 I CB -0.031 37.984 38.000 0.026 0.000 1.194 33 I HN 0.024 nan 8.210 nan 0.000 0.441 34 R N 0.967 121.530 120.500 0.104 0.000 2.048 34 R HA 0.475 4.816 4.340 0.003 0.000 0.224 34 R C 0.635 176.975 176.300 0.067 0.000 1.163 34 R CA 0.973 57.130 56.100 0.094 0.000 0.956 34 R CB -0.161 30.210 30.300 0.119 0.000 0.849 34 R HN 0.384 nan 8.270 nan 0.000 0.435 35 G N -0.331 108.512 108.800 0.072 0.000 2.355 35 G HA2 -0.070 3.892 3.960 0.003 0.000 0.619 35 G HA3 -0.070 3.892 3.960 0.003 0.000 0.619 35 G C -2.947 171.989 174.900 0.060 0.000 1.337 35 G CA -1.123 44.011 45.100 0.057 0.000 0.993 35 G HN 0.040 nan 8.290 nan 0.000 0.599 36 P HA 0.470 nan 4.420 nan 0.000 0.272 36 P C -0.179 177.150 177.300 0.049 0.000 1.230 36 P CA -0.346 62.788 63.100 0.058 0.000 0.788 36 P CB 1.234 32.969 31.700 0.058 0.000 0.949 37 V N 3.574 123.519 119.914 0.051 0.000 2.333 37 V HA 0.161 4.283 4.120 0.003 0.000 0.274 37 V C 0.580 176.700 176.094 0.043 0.000 1.028 37 V CA -0.337 61.989 62.300 0.042 0.000 0.851 37 V CB 0.190 32.038 31.823 0.042 0.000 1.000 37 V HN 0.362 nan 8.190 nan 0.000 0.456 38 I N 4.818 125.409 120.570 0.035 0.000 2.532 38 I HA 0.413 4.585 4.170 0.003 0.000 0.292 38 I C 0.273 176.415 176.117 0.041 0.000 1.014 38 I CA 0.334 61.654 61.300 0.034 0.000 1.340 38 I CB 1.223 39.238 38.000 0.025 0.000 1.422 38 I HN 0.752 nan 8.210 nan 0.000 0.528 39 E N 5.761 125.999 120.200 0.063 0.000 2.334 39 E HA 0.443 4.795 4.350 0.003 0.000 0.280 39 E C -1.816 174.815 176.600 0.051 0.000 0.899 39 E CA -0.755 55.697 56.400 0.086 0.000 0.813 39 E CB 0.966 30.761 29.700 0.158 0.000 1.318 39 E HN 0.607 nan 8.360 nan 0.000 0.399 40 Q N 2.214 121.920 119.800 -0.156 0.000 2.399 40 Q HA 0.934 5.276 4.340 0.003 0.000 0.276 40 Q C 0.014 175.659 176.000 -0.593 0.000 1.098 40 Q CA -0.705 54.821 55.803 -0.462 0.000 0.827 40 Q CB 2.503 31.096 28.738 -0.242 0.000 1.386 40 Q HN 0.706 nan 8.270 nan 0.000 0.443 41 G N -0.529 107.749 108.800 -0.871 0.000 2.367 41 G HA2 0.145 4.106 3.960 0.003 0.000 0.272 41 G HA3 0.145 4.106 3.960 0.003 0.000 0.272 41 G C -1.432 173.202 174.900 -0.443 0.000 1.271 41 G CA -0.830 43.967 45.100 -0.504 0.000 0.893 41 G HN 0.687 nan 8.290 nan 0.000 0.485 42 c N 0.829 119.328 118.600 -0.168 0.000 2.281 42 c HA 0.679 5.251 4.570 0.003 0.000 0.336 42 c C 0.978 175.148 174.090 0.134 0.000 1.217 42 c CA -0.314 56.003 56.329 -0.020 0.000 1.730 42 c CB -0.588 41.919 42.510 -0.004 0.000 2.338 42 c HN 0.689 nan 8.230 nan 0.000 0.521 43 V N 3.843 123.904 119.914 0.245 0.000 3.093 43 V HA 0.785 4.907 4.120 0.003 0.000 0.320 43 V C 0.749 176.923 176.094 0.132 0.000 1.093 43 V CA 0.148 62.607 62.300 0.265 0.000 1.016 43 V CB 2.042 34.084 31.823 0.365 0.000 1.096 43 V HN 0.886 nan 8.190 nan 0.000 0.452 44 A N 2.259 125.133 122.820 0.089 0.000 2.197 44 A HA 0.453 4.774 4.320 0.003 0.000 0.210 44 A C 0.775 178.386 177.584 0.045 0.000 1.180 44 A CA 0.924 52.995 52.037 0.057 0.000 0.846 44 A CB -0.092 18.933 19.000 0.043 0.000 0.884 44 A HN 0.921 nan 8.150 nan 0.000 0.487 45 T N -2.730 111.850 114.554 0.043 0.000 2.838 45 T HA 0.419 4.770 4.350 0.003 0.000 0.292 45 T C -0.864 173.847 174.700 0.018 0.000 1.113 45 T CA -0.577 61.538 62.100 0.026 0.000 1.008 45 T CB 1.118 69.993 68.868 0.012 0.000 1.259 45 T HN 0.187 nan 8.240 nan 0.000 0.520 46 c N 3.531 122.135 118.600 0.007 0.000 2.255 46 c HA 0.612 5.183 4.570 0.003 0.000 0.326 46 c C -2.310 171.759 174.090 -0.034 0.000 1.258 46 c CA -1.887 54.435 56.329 -0.012 0.000 1.676 46 c CB -0.714 41.805 42.510 0.014 0.000 2.314 46 c HN 0.652 nan 8.230 nan 0.000 0.509 47 P HA 0.087 nan 4.420 nan 0.000 0.263 47 P C -0.594 176.736 177.300 0.049 0.000 1.195 47 P CA 0.374 63.433 63.100 -0.067 0.000 0.762 47 P CB 0.355 31.943 31.700 -0.187 0.000 0.799 48 Q N 1.742 121.582 119.800 0.067 0.000 2.304 48 Q HA 0.036 4.377 4.340 0.003 0.000 0.301 48 Q C -0.316 175.807 176.000 0.205 0.000 1.063 48 Q CA 0.270 56.142 55.803 0.114 0.000 0.947 48 Q CB -0.215 28.559 28.738 0.061 0.000 1.201 48 Q HN 0.432 nan 8.270 nan 0.000 0.389 49 F N 3.449 123.453 119.950 0.089 0.000 2.516 49 F HA 0.013 4.542 4.527 0.002 0.000 0.351 49 F C 0.683 176.469 175.800 -0.024 0.000 1.208 49 F CA 0.169 58.257 58.000 0.148 0.000 1.073 49 F CB 0.073 39.140 39.000 0.111 0.000 1.203 49 F HN 0.304 nan 8.300 nan 0.000 0.602 50 R N 2.911 123.048 120.500 -0.606 0.000 2.491 50 R HA 0.033 4.374 4.340 0.003 0.000 0.283 50 R C 1.717 177.504 176.300 -0.855 0.000 1.072 50 R CA 0.134 55.768 56.100 -0.777 0.000 1.048 50 R CB 0.971 30.647 30.300 -1.041 0.000 0.983 50 R HN 0.658 nan 8.270 nan 0.000 0.450 51 S N 1.987 117.414 115.700 -0.454 0.000 2.423 51 S HA -0.180 4.292 4.470 0.003 0.000 0.238 51 S C 1.344 175.756 174.600 -0.312 0.000 1.028 51 S CA 1.848 59.868 58.200 -0.300 0.000 1.000 51 S CB -0.251 62.859 63.200 -0.151 0.000 0.797 51 S HN 0.745 nan 8.310 nan 0.000 0.487 52 N N 0.224 118.690 118.700 -0.389 0.000 2.575 52 N HA -0.056 4.686 4.740 0.003 0.000 0.192 52 N C -0.560 174.823 175.510 -0.212 0.000 1.200 52 N CA 0.345 53.232 53.050 -0.271 0.000 0.897 52 N CB -0.580 37.759 38.487 -0.247 0.000 0.990 52 N HN 0.330 nan 8.380 nan 0.000 0.449 53 Y N -0.233 119.884 120.300 -0.305 0.000 2.376 53 Y HA 0.428 4.979 4.550 0.002 0.000 0.325 53 Y C 1.532 177.368 175.900 -0.106 0.000 1.199 53 Y CA -1.442 56.508 58.100 -0.250 0.000 1.206 53 Y CB 1.144 39.376 38.460 -0.380 0.000 1.229 53 Y HN -0.113 nan 8.280 nan 0.000 0.480 54 R N 0.943 121.544 120.500 0.168 0.000 2.280 54 R HA 0.230 4.572 4.340 0.003 0.000 0.195 54 R C -0.975 175.451 176.300 0.210 0.000 0.935 54 R CA 0.734 56.924 56.100 0.151 0.000 1.033 54 R CB 0.155 30.518 30.300 0.104 0.000 0.964 54 R HN 0.744 nan 8.270 nan 0.000 0.489 55 S N -2.008 113.845 115.700 0.256 0.000 2.785 55 S HA 0.168 4.640 4.470 0.003 0.000 0.286 55 S C -1.475 173.243 174.600 0.196 0.000 0.918 55 S CA -1.174 57.216 58.200 0.316 0.000 0.866 55 S CB -0.113 63.185 63.200 0.164 0.000 1.087 55 S HN 0.047 nan 8.310 nan 0.000 0.472 56 L N 1.762 123.161 121.223 0.293 0.000 2.354 56 L HA 0.868 5.210 4.340 0.003 0.000 0.269 56 L C -1.713 175.203 176.870 0.075 0.000 1.005 56 L CA -1.127 53.795 54.840 0.137 0.000 0.819 56 L CB 1.752 43.976 42.059 0.274 0.000 1.311 56 L HN 0.858 nan 8.230 nan 0.000 0.423 57 L N 3.524 124.785 121.223 0.064 0.000 2.528 57 L HA 0.472 4.814 4.340 0.003 0.000 0.267 57 L C -1.577 175.344 176.870 0.085 0.000 0.961 57 L CA -0.143 54.724 54.840 0.046 0.000 0.866 57 L CB 1.392 43.473 42.059 0.036 0.000 1.248 57 L HN 0.563 nan 8.230 nan 0.000 0.404 58 c N 4.608 123.244 118.600 0.060 0.000 2.381 58 c HA 0.827 5.399 4.570 0.003 0.000 0.328 58 c C -0.363 173.757 174.090 0.050 0.000 1.190 58 c CA -0.881 55.498 56.329 0.083 0.000 1.369 58 c CB 0.176 42.724 42.510 0.063 0.000 2.029 58 c HN 0.989 nan 8.230 nan 0.000 0.448 59 c N 2.212 120.845 118.600 0.055 0.000 2.608 59 c HA 0.830 5.401 4.570 0.003 0.000 0.325 59 c C 0.225 174.337 174.090 0.036 0.000 1.147 59 c CA -0.452 55.897 56.329 0.034 0.000 1.359 59 c CB 0.447 42.970 42.510 0.022 0.000 1.912 59 c HN 0.859 nan 8.230 nan 0.000 0.466 60 T N 0.565 115.136 114.554 0.029 0.000 2.997 60 T HA 0.632 4.983 4.350 0.003 0.000 0.311 60 T C -0.052 174.661 174.700 0.022 0.000 1.079 60 T CA 0.002 62.117 62.100 0.026 0.000 0.982 60 T CB -0.169 68.712 68.868 0.021 0.000 1.032 60 T HN 1.046 nan 8.240 nan 0.000 0.581 61 T N 2.197 116.765 114.554 0.023 0.000 3.033 61 T HA 0.178 4.529 4.350 0.003 0.000 0.362 61 T C -1.591 173.122 174.700 0.022 0.000 1.723 61 T CA -0.985 61.128 62.100 0.022 0.000 1.110 61 T CB 1.404 70.289 68.868 0.028 0.000 1.515 61 T HN 0.572 nan 8.240 nan 0.000 0.484 62 D N 2.434 122.844 120.400 0.015 0.000 2.389 62 D HA 0.168 4.809 4.640 0.003 0.000 0.247 62 D C 0.834 177.142 176.300 0.013 0.000 1.128 62 D CA 0.195 54.200 54.000 0.008 0.000 0.884 62 D CB 0.354 41.152 40.800 -0.002 0.000 1.194 62 D HN 0.709 nan 8.370 nan 0.000 0.441 63 N N 0.277 118.981 118.700 0.006 0.000 2.693 63 N HA -0.247 4.495 4.740 0.003 0.000 0.249 63 N C 1.216 176.779 175.510 0.089 0.000 1.119 63 N CA 0.458 53.515 53.050 0.012 0.000 0.717 63 N CB -1.431 37.042 38.487 -0.024 0.000 1.071 63 N HN 0.637 nan 8.380 nan 0.000 0.555 64 c N -0.109 118.543 118.600 0.086 0.000 2.468 64 c HA 0.007 4.579 4.570 0.003 0.000 0.277 64 c C 1.458 175.626 174.090 0.130 0.000 1.400 64 c CA 0.224 56.634 56.329 0.134 0.000 1.770 64 c CB -0.976 41.573 42.510 0.065 0.000 1.905 64 c HN 0.503 nan 8.230 nan 0.000 0.519 65 N N 2.960 121.703 118.700 0.071 0.000 2.892 65 N HA 0.042 4.784 4.740 0.003 0.000 0.300 65 N C -0.001 175.552 175.510 0.071 0.000 1.211 65 N CA 0.567 53.633 53.050 0.027 0.000 1.158 65 N CB -0.980 37.486 38.487 -0.034 0.000 1.455 65 N HN 0.899 nan 8.380 nan 0.000 0.524 66 H N 0.000 119.058 119.070 -0.019 0.000 2.539 66 H HA 0.000 4.557 4.556 0.002 0.000 0.296 66 H CA 0.000 56.038 56.048 -0.017 0.000 1.023 66 H CB 0.000 29.751 29.762 -0.018 0.000 1.292 66 H HN 0.000 nan 8.280 nan 0.000 0.496