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 1yi5_1_G DATA FIRST_RESID 1 DATA SEQUENCE IRcFITPDIT SKDcPNGHVc YTKTWcDAFc SIRGKRVDLG cAATcPTVKT DATA SEQUENCE GVDIQccSTD NcNPFPTR 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.074 176.117 -0.072 0.000 1.063 1 I CA 0.000 61.267 61.300 -0.054 0.000 1.566 1 I CB 0.000 37.982 38.000 -0.030 0.000 1.214 2 R N 5.953 126.399 120.500 -0.090 0.000 2.296 2 R HA 0.512 4.852 4.340 -0.000 0.000 0.323 2 R C -1.218 174.978 176.300 -0.174 0.000 1.067 2 R CA -0.113 55.907 56.100 -0.134 0.000 0.946 2 R CB 0.627 30.834 30.300 -0.155 0.000 0.991 2 R HN 0.535 nan 8.270 nan 0.000 0.448 3 c N 3.628 122.124 118.600 -0.174 0.000 2.634 3 c HA 0.421 4.991 4.570 -0.000 0.000 0.313 3 c C -0.319 173.659 174.090 -0.187 0.000 1.198 3 c CA -1.058 55.169 56.329 -0.170 0.000 1.605 3 c CB 0.966 43.423 42.510 -0.089 0.000 2.196 3 c HN 0.633 nan 8.230 nan 0.000 0.486 4 F N 2.644 122.556 119.950 -0.063 0.000 2.494 4 F HA 0.336 4.863 4.527 -0.000 0.000 0.369 4 F C 0.718 176.461 175.800 -0.096 0.000 1.098 4 F CA 0.277 58.237 58.000 -0.067 0.000 1.154 4 F CB 0.021 38.994 39.000 -0.045 0.000 1.103 4 F HN 0.269 nan 8.300 nan 0.000 0.549 5 I N 2.446 123.070 120.570 0.090 0.000 2.566 5 I HA 0.249 4.419 4.170 -0.000 0.000 0.303 5 I C 0.499 176.624 176.117 0.014 0.000 0.983 5 I CA -0.407 60.898 61.300 0.008 0.000 1.235 5 I CB 1.696 39.687 38.000 -0.015 0.000 1.386 5 I HN 0.373 nan 8.210 nan 0.000 0.494 6 T N 4.973 119.522 114.554 -0.008 0.000 2.888 6 T HA 0.414 4.764 4.350 -0.000 0.000 0.284 6 T C -1.991 172.711 174.700 0.003 0.000 1.017 6 T CA -1.102 60.993 62.100 -0.008 0.000 1.022 6 T CB 1.637 70.513 68.868 0.013 0.000 1.013 6 T HN 0.460 nan 8.240 nan 0.000 0.465 7 P HA 0.306 nan 4.420 nan 0.000 0.254 7 P C -0.807 176.454 177.300 -0.065 0.000 1.494 7 P CA -0.321 62.760 63.100 -0.033 0.000 0.961 7 P CB 0.176 31.865 31.700 -0.019 0.000 1.493 8 D N 0.168 120.539 120.400 -0.049 0.000 2.283 8 D HA 0.148 4.788 4.640 -0.000 0.000 0.248 8 D C 1.571 177.824 176.300 -0.079 0.000 1.072 8 D CA -0.536 53.434 54.000 -0.050 0.000 0.929 8 D CB 1.490 42.280 40.800 -0.016 0.000 1.182 8 D HN -0.049 nan 8.370 nan 0.000 0.433 9 I N -0.225 120.289 120.570 -0.094 0.000 2.676 9 I HA -0.114 4.056 4.170 -0.000 0.000 0.259 9 I C 1.577 177.706 176.117 0.021 0.000 1.194 9 I CA 0.917 62.130 61.300 -0.145 0.000 1.473 9 I CB -0.145 37.776 38.000 -0.133 0.000 1.096 9 I HN 0.279 nan 8.210 nan 0.000 0.443 10 T N -0.474 114.152 114.554 0.119 0.000 2.948 10 T HA 0.515 4.865 4.350 -0.000 0.000 0.285 10 T C 0.137 174.957 174.700 0.201 0.000 1.019 10 T CA -0.643 61.584 62.100 0.212 0.000 1.013 10 T CB 1.033 69.945 68.868 0.075 0.000 1.117 10 T HN 0.206 nan 8.240 nan 0.000 0.533 11 S N 2.331 118.011 115.700 -0.033 0.000 2.578 11 S HA 0.745 5.215 4.470 -0.000 0.000 0.283 11 S C -0.890 173.612 174.600 -0.164 0.000 1.195 11 S CA -0.830 57.181 58.200 -0.316 0.000 1.050 11 S CB 0.818 63.609 63.200 -0.681 0.000 1.012 11 S HN 0.748 nan 8.310 nan 0.000 0.511 12 K N 1.339 121.648 120.400 -0.153 0.000 2.480 12 K HA 0.435 4.755 4.320 -0.000 0.000 0.258 12 K C -1.776 174.767 176.600 -0.095 0.000 0.990 12 K CA -0.695 55.535 56.287 -0.094 0.000 0.857 12 K CB 1.117 33.582 32.500 -0.059 0.000 1.384 12 K HN 0.676 nan 8.250 nan 0.000 0.446 13 D N 0.962 121.320 120.400 -0.070 0.000 2.411 13 D HA 0.216 4.856 4.640 -0.000 0.000 0.225 13 D C -0.938 175.328 176.300 -0.057 0.000 1.156 13 D CA -0.249 53.712 54.000 -0.066 0.000 0.874 13 D CB 0.118 40.886 40.800 -0.053 0.000 1.034 13 D HN 0.381 nan 8.370 nan 0.000 0.502 14 c N 6.752 125.313 118.600 -0.064 0.000 2.203 14 c HA 0.423 4.993 4.570 -0.000 0.000 0.325 14 c C -2.178 171.869 174.090 -0.072 0.000 1.156 14 c CA -2.020 54.272 56.329 -0.061 0.000 1.597 14 c CB -0.036 42.439 42.510 -0.058 0.000 2.148 14 c HN 0.507 nan 8.230 nan 0.000 0.472 15 P HA 0.015 nan 4.420 nan 0.000 0.265 15 P C 0.172 177.400 177.300 -0.120 0.000 1.222 15 P CA 0.560 63.615 63.100 -0.075 0.000 0.767 15 P CB 0.160 31.828 31.700 -0.054 0.000 0.801 16 N N 1.892 120.491 118.700 -0.168 0.000 2.885 16 N HA -0.181 4.559 4.740 -0.000 0.000 0.290 16 N C 0.595 175.842 175.510 -0.438 0.000 1.013 16 N CA 1.210 54.044 53.050 -0.360 0.000 0.851 16 N CB -0.675 37.556 38.487 -0.427 0.000 0.945 16 N HN 0.565 nan 8.380 nan 0.000 0.600 17 G N 0.281 108.940 108.800 -0.235 0.000 2.365 17 G HA2 0.087 4.047 3.960 -0.000 0.000 0.293 17 G HA3 0.087 4.047 3.960 -0.000 0.000 0.293 17 G C 0.946 175.767 174.900 -0.131 0.000 1.128 17 G CA -0.478 44.535 45.100 -0.145 0.000 0.971 17 G HN 0.547 nan 8.290 nan 0.000 0.422 18 H N 1.070 120.162 119.070 0.037 0.000 2.567 18 H HA -0.021 4.535 4.556 -0.000 0.000 0.276 18 H C 0.899 176.253 175.328 0.043 0.000 1.016 18 H CA 0.975 57.043 56.048 0.033 0.000 1.186 18 H CB 0.063 29.842 29.762 0.029 0.000 1.351 18 H HN 0.410 nan 8.280 nan 0.000 0.605 19 V N -1.745 118.259 119.914 0.149 0.000 2.841 19 V HA 0.362 4.482 4.120 -0.000 0.000 0.310 19 V C -0.090 176.078 176.094 0.123 0.000 1.090 19 V CA -1.319 61.066 62.300 0.141 0.000 0.930 19 V CB 1.703 33.630 31.823 0.173 0.000 1.014 19 V HN 0.003 nan 8.190 nan 0.000 0.425 20 c N 5.516 124.173 118.600 0.094 0.000 2.369 20 c HA 0.811 5.381 4.570 -0.000 0.000 0.358 20 c C -0.167 174.002 174.090 0.132 0.000 1.274 20 c CA -0.512 55.851 56.329 0.056 0.000 1.935 20 c CB -0.650 41.882 42.510 0.036 0.000 2.431 20 c HN 1.024 nan 8.230 nan 0.000 0.545 21 Y N -0.189 120.159 120.300 0.079 0.000 2.524 21 Y HA 0.768 5.318 4.550 -0.000 0.000 0.344 21 Y C -0.263 175.691 175.900 0.091 0.000 1.012 21 Y CA -1.337 56.812 58.100 0.080 0.000 1.068 21 Y CB 1.063 39.569 38.460 0.076 0.000 1.249 21 Y HN 0.454 nan 8.280 nan 0.000 0.468 22 T N 3.597 118.356 114.554 0.341 0.000 3.209 22 T HA 0.290 4.640 4.350 -0.000 0.000 0.366 22 T C -0.802 174.051 174.700 0.256 0.000 1.293 22 T CA -0.899 61.341 62.100 0.234 0.000 1.417 22 T CB -0.146 68.798 68.868 0.126 0.000 1.013 22 T HN 0.553 nan 8.240 nan 0.000 0.572 23 K N 2.619 123.231 120.400 0.354 0.000 2.401 23 K HA 0.441 4.761 4.320 -0.000 0.000 0.278 23 K C 0.258 176.980 176.600 0.205 0.000 1.018 23 K CA -0.181 56.293 56.287 0.311 0.000 0.981 23 K CB 0.418 33.182 32.500 0.441 0.000 0.933 23 K HN 0.570 nan 8.250 nan 0.000 0.477 24 T N 0.077 114.751 114.554 0.201 0.000 3.109 24 T HA 0.545 4.895 4.350 -0.000 0.000 0.311 24 T C -1.356 173.461 174.700 0.195 0.000 1.011 24 T CA -1.136 61.001 62.100 0.062 0.000 1.026 24 T CB 0.281 69.153 68.868 0.006 0.000 1.047 24 T HN 0.782 nan 8.240 nan 0.000 0.448 25 W N 0.967 122.286 121.300 0.031 0.000 3.217 25 W HA 0.730 5.390 4.660 -0.000 0.000 0.323 25 W C -1.515 175.021 176.519 0.029 0.000 1.216 25 W CA -1.630 55.731 57.345 0.027 0.000 1.194 25 W CB 0.703 30.180 29.460 0.028 0.000 1.397 25 W HN 0.824 nan 8.180 nan 0.000 0.537 26 c N 5.828 124.589 118.600 0.268 0.000 2.325 26 c HA 0.388 4.958 4.570 -0.000 0.000 0.347 26 c C 0.676 174.937 174.090 0.285 0.000 1.263 26 c CA -0.026 56.406 56.329 0.172 0.000 1.806 26 c CB -1.398 41.175 42.510 0.105 0.000 2.405 26 c HN 0.761 nan 8.230 nan 0.000 0.537 27 D N 4.357 124.909 120.400 0.254 0.000 2.509 27 D HA 0.321 4.961 4.640 -0.000 0.000 0.275 27 D C 0.951 177.355 176.300 0.174 0.000 1.189 27 D CA 0.149 54.309 54.000 0.267 0.000 1.098 27 D CB 0.859 41.851 40.800 0.321 0.000 1.177 27 D HN 0.440 nan 8.370 nan 0.000 0.599 28 A N -0.697 122.229 122.820 0.177 0.000 1.903 28 A HA 0.033 4.353 4.320 -0.000 0.000 0.213 28 A C 1.743 179.434 177.584 0.178 0.000 1.185 28 A CA 0.283 52.410 52.037 0.150 0.000 0.628 28 A CB -0.960 18.124 19.000 0.140 0.000 0.830 28 A HN 0.418 nan 8.150 nan 0.000 0.446 29 F N -0.051 119.921 119.950 0.037 0.000 2.738 29 F HA -0.025 4.502 4.527 -0.000 0.000 0.301 29 F C 1.756 177.557 175.800 0.001 0.000 1.269 29 F CA 0.249 58.259 58.000 0.018 0.000 1.441 29 F CB -0.297 38.714 39.000 0.019 0.000 1.101 29 F HN 0.385 nan 8.300 nan 0.000 0.545 30 c N -1.995 116.632 118.600 0.045 0.000 2.563 30 c HA 0.123 4.693 4.570 -0.000 0.000 0.346 30 c C 2.779 176.843 174.090 -0.043 0.000 1.334 30 c CA 0.844 57.180 56.329 0.012 0.000 1.938 30 c CB -0.893 41.647 42.510 0.050 0.000 2.445 30 c HN 0.317 nan 8.230 nan 0.000 0.541 31 S N 1.132 116.805 115.700 -0.046 0.000 2.423 31 S HA -0.022 4.448 4.470 -0.000 0.000 0.231 31 S C 1.339 175.890 174.600 -0.082 0.000 1.014 31 S CA 1.709 59.878 58.200 -0.051 0.000 0.965 31 S CB -0.281 62.897 63.200 -0.037 0.000 0.785 31 S HN 0.663 nan 8.310 nan 0.000 0.495 32 I N 0.674 121.163 120.570 -0.133 0.000 2.315 32 I HA 0.024 4.194 4.170 -0.000 0.000 0.233 32 I C 2.219 178.252 176.117 -0.139 0.000 1.067 32 I CA 1.040 62.248 61.300 -0.153 0.000 1.376 32 I CB -0.162 37.700 38.000 -0.229 0.000 1.143 32 I HN -0.038 nan 8.210 nan 0.000 0.421 33 R N 0.680 121.071 120.500 -0.182 0.000 2.317 33 R HA 0.368 4.708 4.340 -0.000 0.000 0.208 33 R C 0.274 176.533 176.300 -0.068 0.000 0.914 33 R CA 0.391 56.419 56.100 -0.120 0.000 1.060 33 R CB 0.428 30.645 30.300 -0.137 0.000 1.015 33 R HN 0.567 nan 8.270 nan 0.000 0.498 34 G N 1.082 109.839 108.800 -0.072 0.000 2.434 34 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.671 34 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.671 34 G C -1.244 173.610 174.900 -0.077 0.000 1.280 34 G CA -1.088 43.967 45.100 -0.075 0.000 0.975 34 G HN 0.016 nan 8.290 nan 0.000 0.510 35 K N 0.105 120.441 120.400 -0.107 0.000 2.469 35 K HA 0.151 4.471 4.320 -0.000 0.000 0.274 35 K C 1.030 177.467 176.600 -0.271 0.000 0.983 35 K CA -0.042 56.148 56.287 -0.163 0.000 0.974 35 K CB 0.642 33.057 32.500 -0.142 0.000 0.913 35 K HN 0.571 nan 8.250 nan 0.000 0.493 36 R N 1.246 121.437 120.500 -0.515 0.000 2.594 36 R HA 0.122 4.462 4.340 -0.000 0.000 0.272 36 R C -0.595 175.298 176.300 -0.678 0.000 1.074 36 R CA -0.229 55.464 56.100 -0.678 0.000 1.105 36 R CB 0.750 30.340 30.300 -1.182 0.000 1.008 36 R HN 0.443 nan 8.270 nan 0.000 0.472 37 V N 1.890 121.570 119.914 -0.390 0.000 2.525 37 V HA 0.354 4.474 4.120 -0.000 0.000 0.299 37 V C -1.456 174.596 176.094 -0.070 0.000 1.034 37 V CA -0.753 61.422 62.300 -0.208 0.000 0.863 37 V CB 1.847 33.617 31.823 -0.088 0.000 0.999 37 V HN 0.835 nan 8.190 nan 0.000 0.423 38 D N 5.384 125.799 120.400 0.026 0.000 2.392 38 D HA 0.575 5.215 4.640 -0.000 0.000 0.228 38 D C -0.186 176.216 176.300 0.170 0.000 1.074 38 D CA -0.270 53.819 54.000 0.148 0.000 0.838 38 D CB 1.200 42.168 40.800 0.281 0.000 1.067 38 D HN 0.727 nan 8.370 nan 0.000 0.511 39 L N 2.930 124.183 121.223 0.049 0.000 2.431 39 L HA 0.883 5.223 4.340 -0.000 0.000 0.260 39 L C 1.144 177.825 176.870 -0.315 0.000 1.098 39 L CA -0.431 54.350 54.840 -0.098 0.000 0.800 39 L CB 1.452 43.509 42.059 -0.003 0.000 1.210 39 L HN 0.593 nan 8.230 nan 0.000 0.465 40 G N -0.879 107.554 108.800 -0.612 0.000 2.327 40 G HA2 0.331 4.291 3.960 -0.000 0.000 0.291 40 G HA3 0.331 4.291 3.960 -0.000 0.000 0.291 40 G C -1.701 172.834 174.900 -0.608 0.000 1.290 40 G CA -0.167 44.591 45.100 -0.569 0.000 0.857 40 G HN 0.955 nan 8.290 nan 0.000 0.520 41 c N -0.950 117.498 118.600 -0.253 0.000 2.848 41 c HA 1.133 5.703 4.570 -0.000 0.000 0.317 41 c C 0.358 174.546 174.090 0.163 0.000 1.260 41 c CA 0.363 56.670 56.329 -0.035 0.000 1.656 41 c CB 1.061 43.553 42.510 -0.031 0.000 2.174 41 c HN 2.682 nan 8.230 nan 0.000 0.479 42 A N 0.432 123.370 122.820 0.196 0.000 2.586 42 A HA 0.840 5.160 4.320 -0.000 0.000 0.290 42 A C 0.471 178.136 177.584 0.135 0.000 1.086 42 A CA 0.088 52.242 52.037 0.197 0.000 0.665 42 A CB 0.315 19.481 19.000 0.276 0.000 1.279 42 A HN 2.407 nan 8.150 nan 0.000 0.423 43 A N -0.130 122.760 122.820 0.117 0.000 1.855 43 A HA 0.375 4.695 4.320 -0.000 0.000 0.215 43 A C 1.326 179.034 177.584 0.207 0.000 1.191 43 A CA 2.631 54.758 52.037 0.150 0.000 0.613 43 A CB -0.731 18.340 19.000 0.119 0.000 0.829 43 A HN 2.182 nan 8.150 nan 0.000 0.442 44 T N -5.354 109.277 114.554 0.128 0.000 2.887 44 T HA 0.429 4.779 4.350 -0.000 0.000 0.292 44 T C -0.330 174.411 174.700 0.068 0.000 1.087 44 T CA -0.502 61.653 62.100 0.091 0.000 1.009 44 T CB 0.812 69.708 68.868 0.047 0.000 1.203 44 T HN 0.353 nan 8.240 nan 0.000 0.518 45 c N 3.533 122.163 118.600 0.050 0.000 2.648 45 c HA 0.497 5.067 4.570 -0.000 0.000 0.419 45 c C -1.606 172.471 174.090 -0.022 0.000 1.352 45 c CA -0.878 55.469 56.329 0.030 0.000 1.816 45 c CB -0.681 41.849 42.510 0.034 0.000 2.598 45 c HN 0.776 nan 8.230 nan 0.000 0.598 46 P HA 0.255 nan 4.420 nan 0.000 0.274 46 P C -0.324 176.929 177.300 -0.078 0.000 1.256 46 P CA -0.099 62.927 63.100 -0.123 0.000 0.795 46 P CB 0.173 31.711 31.700 -0.270 0.000 1.038 47 T N -0.144 114.366 114.554 -0.074 0.000 2.900 47 T HA 0.271 4.621 4.350 -0.000 0.000 0.307 47 T C 0.118 174.783 174.700 -0.057 0.000 1.065 47 T CA -0.328 61.740 62.100 -0.054 0.000 1.105 47 T CB 0.136 68.974 68.868 -0.050 0.000 0.979 47 T HN 0.205 nan 8.240 nan 0.000 0.544 48 V N 1.983 121.872 119.914 -0.040 0.000 2.334 48 V HA 0.393 4.513 4.120 -0.000 0.000 0.281 48 V C 0.084 176.155 176.094 -0.039 0.000 1.016 48 V CA -1.204 61.077 62.300 -0.032 0.000 0.832 48 V CB 0.644 32.459 31.823 -0.013 0.000 0.999 48 V HN 0.699 nan 8.190 nan 0.000 0.439 49 K N 1.674 122.041 120.400 -0.055 0.000 2.258 49 K HA 0.344 4.664 4.320 -0.000 0.000 0.264 49 K C 0.475 177.049 176.600 -0.043 0.000 1.007 49 K CA -0.158 56.089 56.287 -0.067 0.000 0.941 49 K CB 0.635 33.064 32.500 -0.118 0.000 0.966 49 K HN 0.676 nan 8.250 nan 0.000 0.480 50 T N 1.125 115.655 114.554 -0.039 0.000 2.799 50 T HA 0.295 4.645 4.350 -0.000 0.000 0.296 50 T C 1.128 175.822 174.700 -0.010 0.000 0.947 50 T CA 1.197 63.285 62.100 -0.020 0.000 1.141 50 T CB -0.188 68.669 68.868 -0.019 0.000 0.891 50 T HN 0.771 nan 8.240 nan 0.000 0.533 51 G N 3.903 112.709 108.800 0.010 0.000 2.358 51 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.224 51 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.224 51 G C 0.420 175.356 174.900 0.061 0.000 1.073 51 G CA -0.063 45.056 45.100 0.031 0.000 0.635 51 G HN 0.847 nan 8.290 nan 0.000 0.509 52 V N 1.863 121.807 119.914 0.049 0.000 2.814 52 V HA 0.377 4.497 4.120 -0.000 0.000 0.307 52 V C 0.087 176.239 176.094 0.096 0.000 1.089 52 V CA 1.101 63.460 62.300 0.099 0.000 1.212 52 V CB 1.442 33.287 31.823 0.037 0.000 0.912 52 V HN 0.445 nan 8.190 nan 0.000 0.497 53 D N 3.530 124.011 120.400 0.136 0.000 2.502 53 D HA 0.538 5.178 4.640 -0.000 0.000 0.249 53 D C -0.728 175.637 176.300 0.108 0.000 1.092 53 D CA -0.273 53.787 54.000 0.100 0.000 0.839 53 D CB 1.704 42.558 40.800 0.090 0.000 1.264 53 D HN 0.318 nan 8.370 nan 0.000 0.511 54 I N 1.696 122.316 120.570 0.084 0.000 2.863 54 I HA 0.476 4.646 4.170 -0.000 0.000 0.311 54 I C -1.160 175.009 176.117 0.087 0.000 1.026 54 I CA -0.518 60.838 61.300 0.092 0.000 1.077 54 I CB 1.825 39.864 38.000 0.066 0.000 1.262 54 I HN 0.303 nan 8.210 nan 0.000 0.461 55 Q N 3.917 123.784 119.800 0.111 0.000 2.567 55 Q HA 0.375 4.715 4.340 -0.000 0.000 0.233 55 Q C -1.752 174.323 176.000 0.126 0.000 0.833 55 Q CA -0.370 55.492 55.803 0.099 0.000 0.844 55 Q CB 1.325 30.113 28.738 0.083 0.000 1.423 55 Q HN 0.740 nan 8.270 nan 0.000 0.442 56 c N 1.493 120.159 118.600 0.110 0.000 2.335 56 c HA 0.915 5.485 4.570 -0.000 0.000 0.363 56 c C 0.360 174.506 174.090 0.094 0.000 1.198 56 c CA -0.340 56.062 56.329 0.122 0.000 2.279 56 c CB 0.046 42.619 42.510 0.105 0.000 2.334 56 c HN 0.996 nan 8.230 nan 0.000 0.559 57 c N -0.346 118.310 118.600 0.094 0.000 3.211 57 c HA 0.717 5.287 4.570 -0.000 0.000 0.350 57 c C 0.009 174.140 174.090 0.068 0.000 1.413 57 c CA -0.543 55.829 56.329 0.073 0.000 1.203 57 c CB 0.700 43.251 42.510 0.068 0.000 1.506 57 c HN 0.729 nan 8.230 nan 0.000 0.448 58 S N -0.903 114.829 115.700 0.055 0.000 2.993 58 S HA 0.235 4.705 4.470 -0.000 0.000 0.257 58 S C 0.062 174.682 174.600 0.033 0.000 0.997 58 S CA 0.075 58.304 58.200 0.049 0.000 1.191 58 S CB 0.485 63.716 63.200 0.052 0.000 1.143 58 S HN 0.934 nan 8.310 nan 0.000 0.655 59 T N 3.431 118.004 114.554 0.031 0.000 2.817 59 T HA 0.136 4.486 4.350 -0.000 0.000 0.293 59 T C -0.202 174.502 174.700 0.007 0.000 0.964 59 T CA -0.156 61.956 62.100 0.021 0.000 1.085 59 T CB 0.413 69.299 68.868 0.029 0.000 0.921 59 T HN 0.160 nan 8.240 nan 0.000 0.502 60 D N 4.516 124.909 120.400 -0.011 0.000 2.536 60 D HA -0.080 4.560 4.640 -0.000 0.000 0.260 60 D C 0.026 176.291 176.300 -0.059 0.000 1.270 60 D CA 0.634 54.606 54.000 -0.045 0.000 0.934 60 D CB 0.002 40.773 40.800 -0.048 0.000 1.129 60 D HN 0.490 nan 8.370 nan 0.000 0.533 61 N N 1.267 119.906 118.700 -0.102 0.000 2.522 61 N HA -0.182 4.558 4.740 -0.000 0.000 0.281 61 N C 0.421 175.983 175.510 0.086 0.000 1.267 61 N CA 0.538 53.533 53.050 -0.092 0.000 0.675 61 N CB -1.375 36.992 38.487 -0.200 0.000 0.890 61 N HN 0.616 nan 8.380 nan 0.000 0.542 62 c N -0.966 117.699 118.600 0.107 0.000 3.525 62 c HA 0.360 4.930 4.570 -0.000 0.000 0.289 62 c C 1.140 175.307 174.090 0.128 0.000 1.496 62 c CA -0.149 56.245 56.329 0.108 0.000 1.804 62 c CB -0.512 42.039 42.510 0.069 0.000 2.708 62 c HN 0.754 nan 8.230 nan 0.000 0.642 63 N N 0.699 119.511 118.700 0.187 0.000 2.299 63 N HA 0.205 4.945 4.740 -0.000 0.000 0.246 63 N C -2.431 173.169 175.510 0.151 0.000 1.254 63 N CA -0.549 52.592 53.050 0.151 0.000 0.879 63 N CB -0.093 38.468 38.487 0.124 0.000 1.214 63 N HN 0.354 nan 8.380 nan 0.000 0.510 64 P HA 0.052 nan 4.420 nan 0.000 0.281 64 P C -0.249 177.054 177.300 0.006 0.000 1.274 64 P CA -0.284 62.761 63.100 -0.093 0.000 0.794 64 P CB 0.495 32.095 31.700 -0.167 0.000 1.201 65 F N 1.151 120.932 119.950 -0.282 0.000 2.495 65 F HA 0.205 4.732 4.527 0.000 0.000 0.365 65 F C -1.141 174.587 175.800 -0.120 0.000 1.090 65 F CA -1.579 56.312 58.000 -0.182 0.000 1.235 65 F CB -0.920 37.959 39.000 -0.201 0.000 1.119 65 F HN 0.224 nan 8.300 nan 0.000 0.562 66 P HA 0.444 nan 4.420 nan 0.000 0.312 66 P C -0.239 176.867 177.300 -0.323 0.000 1.308 66 P CA -0.199 62.747 63.100 -0.257 0.000 0.743 66 P CB 0.755 32.311 31.700 -0.240 0.000 1.364 67 T N -3.966 110.460 114.554 -0.212 0.000 3.057 67 T HA 0.487 4.837 4.350 -0.000 0.000 0.254 67 T C 0.909 175.523 174.700 -0.144 0.000 0.965 67 T CA 0.609 62.613 62.100 -0.159 0.000 0.978 67 T CB 0.086 68.911 68.868 -0.071 0.000 1.169 67 T HN 0.793 nan 8.240 nan 0.000 0.489 68 R N 0.000 120.424 120.500 -0.126 0.000 0.000 68 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 68 R CA 0.000 56.034 56.100 -0.111 0.000 0.000 68 R CB 0.000 30.253 30.300 -0.078 0.000 0.000 68 R HN 0.000 nan 8.270 nan 0.000 0.000