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_I DATA FIRST_RESID 1 DATA SEQUENCE IRcFITPDIT SKDcPNGHVc YTKTWcDAFc SIRGKRVDLG cAATcPTVKT DATA SEQUENCE GVDIQccSTD NcNPFPT 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 0.000 176.067 176.117 -0.083 0.000 1.063 1 I CA 0.000 61.258 61.300 -0.070 0.000 1.566 1 I CB 0.000 37.971 38.000 -0.047 0.000 1.214 2 R N 5.931 126.375 120.500 -0.093 0.000 2.296 2 R HA 0.526 4.866 4.340 -0.000 0.000 0.323 2 R C -1.241 174.964 176.300 -0.158 0.000 1.067 2 R CA -0.049 55.973 56.100 -0.129 0.000 0.946 2 R CB 0.531 30.742 30.300 -0.148 0.000 0.991 2 R HN 0.526 nan 8.270 nan 0.000 0.448 3 c N 3.634 122.138 118.600 -0.159 0.000 2.712 3 c HA 0.395 4.965 4.570 -0.000 0.000 0.308 3 c C -0.405 173.600 174.090 -0.142 0.000 1.201 3 c CA -1.136 55.106 56.329 -0.144 0.000 1.554 3 c CB 1.010 43.465 42.510 -0.091 0.000 2.117 3 c HN 0.652 nan 8.230 nan 0.000 0.480 4 F N 2.566 122.471 119.950 -0.074 0.000 2.519 4 F HA 0.304 4.831 4.527 -0.000 0.000 0.375 4 F C 0.736 176.471 175.800 -0.109 0.000 1.084 4 F CA 0.421 58.375 58.000 -0.078 0.000 1.147 4 F CB 0.060 39.025 39.000 -0.058 0.000 1.088 4 F HN 0.295 nan 8.300 nan 0.000 0.555 5 I N 2.555 123.169 120.570 0.073 0.000 2.566 5 I HA 0.222 4.392 4.170 -0.000 0.000 0.303 5 I C 0.461 176.578 176.117 -0.001 0.000 0.983 5 I CA -0.334 60.964 61.300 -0.003 0.000 1.235 5 I CB 1.700 39.682 38.000 -0.031 0.000 1.386 5 I HN 0.386 nan 8.210 nan 0.000 0.494 6 T N 5.386 119.928 114.554 -0.020 0.000 2.888 6 T HA 0.410 4.760 4.350 -0.000 0.000 0.284 6 T C -1.931 172.763 174.700 -0.009 0.000 1.017 6 T CA -1.067 61.014 62.100 -0.032 0.000 1.022 6 T CB 1.626 70.485 68.868 -0.015 0.000 1.013 6 T HN 0.465 nan 8.240 nan 0.000 0.465 7 P HA 0.305 nan 4.420 nan 0.000 0.254 7 P C -0.777 176.479 177.300 -0.074 0.000 1.494 7 P CA -0.301 62.767 63.100 -0.052 0.000 0.961 7 P CB 0.238 31.920 31.700 -0.029 0.000 1.493 8 D N 0.235 120.604 120.400 -0.053 0.000 2.283 8 D HA 0.131 4.771 4.640 -0.000 0.000 0.248 8 D C 1.597 177.864 176.300 -0.055 0.000 1.072 8 D CA -0.473 53.503 54.000 -0.040 0.000 0.929 8 D CB 1.296 42.089 40.800 -0.012 0.000 1.182 8 D HN -0.066 nan 8.370 nan 0.000 0.433 9 I N -0.315 120.230 120.570 -0.042 0.000 2.676 9 I HA -0.098 4.072 4.170 -0.000 0.000 0.259 9 I C 1.583 177.777 176.117 0.130 0.000 1.194 9 I CA 0.789 62.063 61.300 -0.042 0.000 1.473 9 I CB -0.474 37.513 38.000 -0.020 0.000 1.096 9 I HN 0.302 nan 8.210 nan 0.000 0.443 10 T N -0.371 114.268 114.554 0.142 0.000 2.936 10 T HA 0.554 4.904 4.350 -0.000 0.000 0.282 10 T C 0.220 174.974 174.700 0.091 0.000 1.003 10 T CA -0.517 61.677 62.100 0.157 0.000 1.005 10 T CB 1.160 70.057 68.868 0.047 0.000 1.097 10 T HN 0.228 nan 8.240 nan 0.000 0.532 11 S N 2.140 117.760 115.700 -0.133 0.000 2.554 11 S HA 0.702 5.172 4.470 -0.000 0.000 0.278 11 S C -0.783 173.713 174.600 -0.173 0.000 1.242 11 S CA -0.849 57.152 58.200 -0.332 0.000 1.051 11 S CB 0.640 63.490 63.200 -0.584 0.000 0.986 11 S HN 0.827 nan 8.310 nan 0.000 0.502 12 K N 1.610 121.918 120.400 -0.152 0.000 2.480 12 K HA 0.432 4.752 4.320 -0.000 0.000 0.258 12 K C -1.783 174.757 176.600 -0.100 0.000 0.990 12 K CA -0.710 55.517 56.287 -0.100 0.000 0.857 12 K CB 1.047 33.506 32.500 -0.068 0.000 1.384 12 K HN 0.643 nan 8.250 nan 0.000 0.446 13 D N 0.988 121.341 120.400 -0.078 0.000 2.411 13 D HA 0.213 4.853 4.640 -0.000 0.000 0.225 13 D C -0.921 175.339 176.300 -0.067 0.000 1.156 13 D CA -0.214 53.742 54.000 -0.073 0.000 0.874 13 D CB 0.093 40.857 40.800 -0.059 0.000 1.034 13 D HN 0.377 nan 8.370 nan 0.000 0.502 14 c N 6.649 125.204 118.600 -0.076 0.000 2.206 14 c HA 0.414 4.984 4.570 -0.000 0.000 0.324 14 c C -2.183 171.855 174.090 -0.086 0.000 1.120 14 c CA -2.106 54.178 56.329 -0.075 0.000 1.546 14 c CB -0.127 42.336 42.510 -0.078 0.000 2.023 14 c HN 0.490 nan 8.230 nan 0.000 0.448 15 P HA -0.005 nan 4.420 nan 0.000 0.261 15 P C 0.338 177.557 177.300 -0.135 0.000 1.203 15 P CA 0.611 63.657 63.100 -0.089 0.000 0.767 15 P CB 0.179 31.840 31.700 -0.064 0.000 0.785 16 N N 2.163 120.741 118.700 -0.203 0.000 2.885 16 N HA -0.177 4.563 4.740 -0.000 0.000 0.290 16 N C 0.501 175.771 175.510 -0.399 0.000 1.013 16 N CA 1.167 53.961 53.050 -0.426 0.000 0.851 16 N CB -0.495 37.615 38.487 -0.630 0.000 0.945 16 N HN 0.560 nan 8.380 nan 0.000 0.600 17 G N 0.522 109.196 108.800 -0.210 0.000 2.394 17 G HA2 0.065 4.025 3.960 -0.000 0.000 0.298 17 G HA3 0.065 4.025 3.960 -0.000 0.000 0.298 17 G C 0.912 175.754 174.900 -0.097 0.000 1.087 17 G CA -0.433 44.605 45.100 -0.103 0.000 1.035 17 G HN 0.564 nan 8.290 nan 0.000 0.420 18 H N 1.107 120.192 119.070 0.024 0.000 2.563 18 H HA -0.007 4.549 4.556 -0.000 0.000 0.272 18 H C 0.842 176.189 175.328 0.031 0.000 1.005 18 H CA 0.911 56.972 56.048 0.023 0.000 1.171 18 H CB 0.159 29.934 29.762 0.023 0.000 1.351 18 H HN 0.408 nan 8.280 nan 0.000 0.602 19 V N -1.601 118.392 119.914 0.131 0.000 2.841 19 V HA 0.353 4.473 4.120 -0.000 0.000 0.310 19 V C -0.070 176.065 176.094 0.069 0.000 1.090 19 V CA -1.332 61.038 62.300 0.116 0.000 0.930 19 V CB 1.704 33.621 31.823 0.157 0.000 1.014 19 V HN 0.020 nan 8.190 nan 0.000 0.425 20 c N 5.349 123.982 118.600 0.055 0.000 2.307 20 c HA 0.825 5.395 4.570 -0.000 0.000 0.340 20 c C -0.196 173.951 174.090 0.095 0.000 1.275 20 c CA -0.596 55.739 56.329 0.011 0.000 1.811 20 c CB -0.784 41.742 42.510 0.026 0.000 2.372 20 c HN 1.008 nan 8.230 nan 0.000 0.531 21 Y N -0.284 120.063 120.300 0.079 0.000 2.562 21 Y HA 0.787 5.337 4.550 -0.000 0.000 0.343 21 Y C -0.270 175.687 175.900 0.096 0.000 1.025 21 Y CA -1.634 56.514 58.100 0.080 0.000 1.082 21 Y CB 0.900 39.401 38.460 0.069 0.000 1.264 21 Y HN 0.466 nan 8.280 nan 0.000 0.478 22 T N 3.464 118.260 114.554 0.403 0.000 3.209 22 T HA 0.299 4.649 4.350 -0.000 0.000 0.366 22 T C -0.850 174.015 174.700 0.276 0.000 1.293 22 T CA -0.938 61.343 62.100 0.303 0.000 1.417 22 T CB -0.202 68.780 68.868 0.190 0.000 1.013 22 T HN 0.558 nan 8.240 nan 0.000 0.572 23 K N 2.484 123.084 120.400 0.333 0.000 2.401 23 K HA 0.459 4.779 4.320 -0.000 0.000 0.278 23 K C 0.186 177.002 176.600 0.359 0.000 1.018 23 K CA -0.306 56.159 56.287 0.296 0.000 0.981 23 K CB 0.356 33.039 32.500 0.306 0.000 0.933 23 K HN 0.532 nan 8.250 nan 0.000 0.477 24 T N 0.085 114.855 114.554 0.361 0.000 3.109 24 T HA 0.551 4.901 4.350 -0.000 0.000 0.311 24 T C -1.317 173.607 174.700 0.373 0.000 1.011 24 T CA -1.148 61.111 62.100 0.266 0.000 1.026 24 T CB 0.210 69.154 68.868 0.128 0.000 1.047 24 T HN 0.831 nan 8.240 nan 0.000 0.448 25 W N 0.497 121.822 121.300 0.042 0.000 3.217 25 W HA 0.724 5.384 4.660 -0.000 0.000 0.323 25 W C -1.665 174.877 176.519 0.038 0.000 1.216 25 W CA -1.310 56.055 57.345 0.032 0.000 1.194 25 W CB 0.702 30.177 29.460 0.026 0.000 1.397 25 W HN 0.757 nan 8.180 nan 0.000 0.537 26 c N 5.079 123.767 118.600 0.146 0.000 2.285 26 c HA 0.350 4.920 4.570 -0.000 0.000 0.335 26 c C 0.715 174.890 174.090 0.142 0.000 1.267 26 c CA -0.011 56.343 56.329 0.043 0.000 1.762 26 c CB -1.025 41.511 42.510 0.042 0.000 2.365 26 c HN 0.725 nan 8.230 nan 0.000 0.527 27 D N 3.509 123.954 120.400 0.075 0.000 2.466 27 D HA 0.328 4.968 4.640 -0.000 0.000 0.271 27 D C 0.930 177.298 176.300 0.114 0.000 1.193 27 D CA 0.004 54.096 54.000 0.153 0.000 1.103 27 D CB 0.666 41.569 40.800 0.172 0.000 1.184 27 D HN 0.397 nan 8.370 nan 0.000 0.593 28 A N -0.712 122.188 122.820 0.133 0.000 1.903 28 A HA 0.035 4.355 4.320 -0.000 0.000 0.213 28 A C 1.716 179.399 177.584 0.165 0.000 1.185 28 A CA 0.299 52.413 52.037 0.127 0.000 0.628 28 A CB -0.938 18.137 19.000 0.123 0.000 0.830 28 A HN 0.396 nan 8.150 nan 0.000 0.446 29 F N -0.358 119.590 119.950 -0.004 0.000 2.772 29 F HA -0.019 4.508 4.527 -0.000 0.000 0.301 29 F C 1.749 177.526 175.800 -0.038 0.000 1.250 29 F CA -0.098 57.891 58.000 -0.019 0.000 1.441 29 F CB -0.434 38.553 39.000 -0.022 0.000 1.112 29 F HN 0.353 nan 8.300 nan 0.000 0.563 30 c N -2.121 116.493 118.600 0.024 0.000 2.689 30 c HA 0.115 4.685 4.570 -0.000 0.000 0.336 30 c C 2.864 176.915 174.090 -0.064 0.000 1.304 30 c CA 0.748 57.061 56.329 -0.025 0.000 1.860 30 c CB -0.885 41.619 42.510 -0.009 0.000 2.405 30 c HN 0.361 nan 8.230 nan 0.000 0.557 31 S N 0.777 116.442 115.700 -0.058 0.000 2.423 31 S HA -0.019 4.451 4.470 -0.000 0.000 0.231 31 S C 1.347 175.894 174.600 -0.088 0.000 1.014 31 S CA 1.395 59.560 58.200 -0.059 0.000 0.965 31 S CB -0.240 62.935 63.200 -0.041 0.000 0.785 31 S HN 0.605 nan 8.310 nan 0.000 0.495 32 I N 0.573 121.063 120.570 -0.132 0.000 2.315 32 I HA 0.007 4.177 4.170 -0.000 0.000 0.233 32 I C 2.259 178.287 176.117 -0.149 0.000 1.067 32 I CA 0.978 62.186 61.300 -0.153 0.000 1.376 32 I CB -0.179 37.688 38.000 -0.223 0.000 1.143 32 I HN -0.011 nan 8.210 nan 0.000 0.421 33 R N 0.825 121.209 120.500 -0.193 0.000 2.300 33 R HA 0.353 4.693 4.340 -0.000 0.000 0.199 33 R C 0.392 176.631 176.300 -0.102 0.000 0.920 33 R CA 0.439 56.447 56.100 -0.152 0.000 1.046 33 R CB 0.371 30.552 30.300 -0.198 0.000 0.984 33 R HN 0.557 nan 8.270 nan 0.000 0.493 34 G N 1.226 109.966 108.800 -0.100 0.000 2.408 34 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.682 34 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.682 34 G C -1.259 173.576 174.900 -0.107 0.000 1.303 34 G CA -1.089 43.953 45.100 -0.096 0.000 0.966 34 G HN 0.020 nan 8.290 nan 0.000 0.560 35 K N 0.057 120.383 120.400 -0.124 0.000 2.469 35 K HA 0.173 4.493 4.320 -0.000 0.000 0.274 35 K C 1.002 177.418 176.600 -0.306 0.000 0.983 35 K CA 0.021 56.189 56.287 -0.198 0.000 0.974 35 K CB 0.603 33.023 32.500 -0.134 0.000 0.913 35 K HN 0.548 nan 8.250 nan 0.000 0.493 36 R N 1.117 121.238 120.500 -0.632 0.000 2.543 36 R HA 0.127 4.467 4.340 -0.000 0.000 0.277 36 R C -0.580 175.323 176.300 -0.661 0.000 1.074 36 R CA -0.235 55.398 56.100 -0.778 0.000 1.076 36 R CB 0.775 30.239 30.300 -1.393 0.000 0.993 36 R HN 0.451 nan 8.270 nan 0.000 0.459 37 V N 1.412 121.168 119.914 -0.263 0.000 2.525 37 V HA 0.380 4.500 4.120 -0.000 0.000 0.299 37 V C -1.428 174.736 176.094 0.115 0.000 1.034 37 V CA -0.804 61.497 62.300 0.003 0.000 0.863 37 V CB 1.911 33.819 31.823 0.141 0.000 0.999 37 V HN 0.773 nan 8.190 nan 0.000 0.423 38 D N 5.368 125.940 120.400 0.287 0.000 2.392 38 D HA 0.566 5.206 4.640 -0.000 0.000 0.228 38 D C -0.135 176.356 176.300 0.317 0.000 1.074 38 D CA -0.212 53.965 54.000 0.297 0.000 0.838 38 D CB 1.141 42.179 40.800 0.397 0.000 1.067 38 D HN 0.736 nan 8.370 nan 0.000 0.511 39 L N 2.681 124.001 121.223 0.162 0.000 2.416 39 L HA 0.896 5.236 4.340 -0.000 0.000 0.262 39 L C 1.138 177.931 176.870 -0.128 0.000 1.093 39 L CA -0.601 54.277 54.840 0.064 0.000 0.801 39 L CB 1.388 43.462 42.059 0.026 0.000 1.191 39 L HN 0.550 nan 8.230 nan 0.000 0.459 40 G N -0.721 107.810 108.800 -0.448 0.000 2.327 40 G HA2 0.360 4.320 3.960 -0.000 0.000 0.291 40 G HA3 0.360 4.320 3.960 -0.000 0.000 0.291 40 G C -1.599 172.858 174.900 -0.739 0.000 1.290 40 G CA -0.268 44.491 45.100 -0.569 0.000 0.857 40 G HN 0.924 nan 8.290 nan 0.000 0.520 41 c N -1.241 117.086 118.600 -0.455 0.000 2.719 41 c HA 1.115 5.685 4.570 -0.000 0.000 0.327 41 c C 0.432 174.487 174.090 -0.058 0.000 1.238 41 c CA 0.020 56.203 56.329 -0.243 0.000 1.727 41 c CB 0.931 43.368 42.510 -0.121 0.000 2.256 41 c HN 2.569 nan 8.230 nan 0.000 0.489 42 A N 0.160 123.023 122.820 0.071 0.000 2.586 42 A HA 0.841 5.161 4.320 -0.000 0.000 0.290 42 A C 0.486 178.144 177.584 0.124 0.000 1.086 42 A CA 0.059 52.189 52.037 0.155 0.000 0.665 42 A CB 0.239 19.429 19.000 0.317 0.000 1.279 42 A HN 2.311 nan 8.150 nan 0.000 0.423 43 A N -0.165 122.726 122.820 0.118 0.000 1.877 43 A HA 0.377 4.697 4.320 -0.000 0.000 0.216 43 A C 1.295 178.984 177.584 0.175 0.000 1.186 43 A CA 2.635 54.756 52.037 0.140 0.000 0.620 43 A CB -0.702 18.365 19.000 0.111 0.000 0.822 43 A HN 2.169 nan 8.150 nan 0.000 0.443 44 T N -5.435 109.194 114.554 0.126 0.000 2.838 44 T HA 0.416 4.766 4.350 -0.000 0.000 0.292 44 T C -0.352 174.404 174.700 0.094 0.000 1.113 44 T CA -0.476 61.683 62.100 0.098 0.000 1.008 44 T CB 0.744 69.642 68.868 0.051 0.000 1.259 44 T HN 0.337 nan 8.240 nan 0.000 0.520 45 c N 3.508 122.150 118.600 0.071 0.000 2.634 45 c HA 0.472 5.042 4.570 -0.000 0.000 0.418 45 c C -1.563 172.531 174.090 0.005 0.000 1.373 45 c CA -0.781 55.582 56.329 0.056 0.000 1.756 45 c CB -0.744 41.793 42.510 0.044 0.000 2.589 45 c HN 0.763 nan 8.230 nan 0.000 0.602 46 P HA 0.261 nan 4.420 nan 0.000 0.274 46 P C -0.344 176.908 177.300 -0.081 0.000 1.256 46 P CA -0.124 62.914 63.100 -0.104 0.000 0.795 46 P CB 0.137 31.683 31.700 -0.257 0.000 1.038 47 T N -0.312 114.192 114.554 -0.084 0.000 2.900 47 T HA 0.258 4.608 4.350 -0.000 0.000 0.307 47 T C 0.136 174.785 174.700 -0.086 0.000 1.065 47 T CA -0.355 61.703 62.100 -0.070 0.000 1.105 47 T CB 0.119 68.948 68.868 -0.065 0.000 0.979 47 T HN 0.170 nan 8.240 nan 0.000 0.544 48 V N 2.645 122.520 119.914 -0.065 0.000 2.334 48 V HA 0.345 4.465 4.120 -0.000 0.000 0.281 48 V C 0.347 176.403 176.094 -0.065 0.000 1.016 48 V CA -1.045 61.218 62.300 -0.062 0.000 0.832 48 V CB 0.784 32.586 31.823 -0.035 0.000 0.999 48 V HN 0.719 nan 8.190 nan 0.000 0.439 49 K N 1.749 122.096 120.400 -0.089 0.000 2.258 49 K HA 0.326 4.646 4.320 -0.000 0.000 0.264 49 K C 0.394 176.960 176.600 -0.056 0.000 1.007 49 K CA -0.247 55.988 56.287 -0.087 0.000 0.941 49 K CB 0.740 33.158 32.500 -0.136 0.000 0.966 49 K HN 0.647 nan 8.250 nan 0.000 0.480 50 T N 1.069 115.597 114.554 -0.042 0.000 2.779 50 T HA 0.262 4.612 4.350 -0.000 0.000 0.296 50 T C 1.017 175.714 174.700 -0.005 0.000 0.938 50 T CA 1.169 63.258 62.100 -0.019 0.000 1.119 50 T CB 0.263 69.122 68.868 -0.015 0.000 0.891 50 T HN 0.818 nan 8.240 nan 0.000 0.526 51 G N 3.714 112.521 108.800 0.012 0.000 2.358 51 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.224 51 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.224 51 G C 0.440 175.377 174.900 0.061 0.000 1.073 51 G CA -0.070 45.052 45.100 0.037 0.000 0.635 51 G HN 0.804 nan 8.290 nan 0.000 0.509 52 V N 2.009 121.946 119.914 0.039 0.000 2.814 52 V HA 0.398 4.518 4.120 -0.000 0.000 0.307 52 V C 0.195 176.331 176.094 0.070 0.000 1.089 52 V CA 1.294 63.632 62.300 0.064 0.000 1.212 52 V CB 1.494 33.291 31.823 -0.043 0.000 0.912 52 V HN 0.520 nan 8.190 nan 0.000 0.497 53 D N 4.141 124.611 120.400 0.117 0.000 2.502 53 D HA 0.517 5.157 4.640 -0.000 0.000 0.249 53 D C -0.827 175.534 176.300 0.102 0.000 1.092 53 D CA -0.359 53.698 54.000 0.096 0.000 0.839 53 D CB 1.587 42.448 40.800 0.101 0.000 1.264 53 D HN 0.348 nan 8.370 nan 0.000 0.511 54 I N 1.920 122.534 120.570 0.073 0.000 2.910 54 I HA 0.500 4.670 4.170 -0.000 0.000 0.310 54 I C -1.377 174.790 176.117 0.084 0.000 1.043 54 I CA -0.449 60.896 61.300 0.075 0.000 1.053 54 I CB 1.849 39.871 38.000 0.036 0.000 1.242 54 I HN 0.410 nan 8.210 nan 0.000 0.452 55 Q N 5.089 124.954 119.800 0.109 0.000 2.567 55 Q HA 0.347 4.687 4.340 -0.000 0.000 0.233 55 Q C -1.935 174.143 176.000 0.131 0.000 0.833 55 Q CA -0.453 55.413 55.803 0.105 0.000 0.844 55 Q CB 1.277 30.075 28.738 0.100 0.000 1.423 55 Q HN 0.784 nan 8.270 nan 0.000 0.442 56 c N 1.901 120.568 118.600 0.112 0.000 2.382 56 c HA 0.897 5.467 4.570 -0.000 0.000 0.363 56 c C 0.527 174.676 174.090 0.097 0.000 1.213 56 c CA -0.290 56.113 56.329 0.123 0.000 2.363 56 c CB 0.132 42.706 42.510 0.106 0.000 2.397 56 c HN 0.974 nan 8.230 nan 0.000 0.573 57 c N -0.194 118.463 118.600 0.095 0.000 3.216 57 c HA 0.732 5.302 4.570 -0.000 0.000 0.346 57 c C 0.043 174.174 174.090 0.069 0.000 1.384 57 c CA -0.533 55.841 56.329 0.075 0.000 1.208 57 c CB 0.748 43.302 42.510 0.074 0.000 1.483 57 c HN 0.748 nan 8.230 nan 0.000 0.453 58 S N -0.876 114.858 115.700 0.056 0.000 2.960 58 S HA 0.235 4.705 4.470 -0.000 0.000 0.256 58 S C 0.079 174.700 174.600 0.035 0.000 1.017 58 S CA 0.059 58.288 58.200 0.050 0.000 1.144 58 S CB 0.446 63.678 63.200 0.054 0.000 1.109 58 S HN 0.939 nan 8.310 nan 0.000 0.638 59 T N 3.467 118.041 114.554 0.035 0.000 2.856 59 T HA 0.216 4.566 4.350 -0.000 0.000 0.292 59 T C -0.513 174.194 174.700 0.011 0.000 0.980 59 T CA -0.242 61.873 62.100 0.025 0.000 1.091 59 T CB 0.465 69.352 68.868 0.032 0.000 0.936 59 T HN 0.156 nan 8.240 nan 0.000 0.503 60 D N 3.966 124.361 120.400 -0.008 0.000 2.455 60 D HA 0.060 4.700 4.640 -0.000 0.000 0.265 60 D C 0.107 176.376 176.300 -0.051 0.000 1.284 60 D CA 0.682 54.658 54.000 -0.040 0.000 0.944 60 D CB -0.386 40.387 40.800 -0.045 0.000 1.121 60 D HN 0.500 nan 8.370 nan 0.000 0.525 61 N N 1.597 120.247 118.700 -0.082 0.000 2.522 61 N HA -0.182 4.558 4.740 -0.000 0.000 0.281 61 N C -0.153 175.420 175.510 0.104 0.000 1.267 61 N CA 0.648 53.657 53.050 -0.069 0.000 0.675 61 N CB -0.924 37.442 38.487 -0.202 0.000 0.890 61 N HN 0.639 nan 8.380 nan 0.000 0.542 62 c N -1.030 117.648 118.600 0.129 0.000 3.525 62 c HA 0.387 4.957 4.570 -0.000 0.000 0.289 62 c C 1.060 175.238 174.090 0.146 0.000 1.496 62 c CA -0.239 56.165 56.329 0.124 0.000 1.804 62 c CB -0.437 42.120 42.510 0.079 0.000 2.708 62 c HN 0.727 nan 8.230 nan 0.000 0.642 63 N N 0.388 119.215 118.700 0.211 0.000 2.365 63 N HA 0.234 4.974 4.740 -0.000 0.000 0.257 63 N C -2.437 173.156 175.510 0.138 0.000 1.287 63 N CA -0.871 52.281 53.050 0.169 0.000 0.882 63 N CB -0.670 37.905 38.487 0.147 0.000 1.250 63 N HN 0.367 nan 8.380 nan 0.000 0.507 64 P HA 0.085 nan 4.420 nan 0.000 0.280 64 P C -0.156 177.100 177.300 -0.074 0.000 1.278 64 P CA -0.372 62.562 63.100 -0.277 0.000 0.787 64 P CB 0.558 32.059 31.700 -0.332 0.000 1.163 65 F N 1.491 121.230 119.950 -0.351 0.000 2.495 65 F HA 0.216 4.743 4.527 -0.000 0.000 0.365 65 F C -1.134 174.588 175.800 -0.130 0.000 1.090 65 F CA -2.100 55.779 58.000 -0.202 0.000 1.235 65 F CB -0.948 37.928 39.000 -0.207 0.000 1.119 65 F HN 0.232 nan 8.300 nan 0.000 0.562 66 P HA 0.630 nan 4.420 nan 0.000 0.328 66 P C -1.245 175.811 177.300 -0.407 0.000 1.305 66 P CA -0.249 62.715 63.100 -0.225 0.000 0.745 66 P CB 1.241 32.847 31.700 -0.157 0.000 1.462 67 T N 0.000 114.387 114.554 -0.278 0.000 3.816 67 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 67 T CA 0.000 61.934 62.100 -0.277 0.000 1.349 67 T CB 0.000 68.727 68.868 -0.234 0.000 0.612 67 T HN 0.000 nan 8.240 nan 0.000 0.658