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 2zp8_1_C DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTR GADTRFHHSE KLDKGEVLIA QFTEHTSAIK DATA SEQUENCE VRGKAYIQTR HGVIESEGK 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 7 S HA 0.000 nan 4.470 nan 0.000 0.000 7 S C 0.000 174.714 174.600 0.189 0.000 0.000 7 S CA 0.000 58.273 58.200 0.122 0.000 0.000 7 S CB 0.000 63.272 63.200 0.120 0.000 0.000 8 D N 2.285 122.808 120.400 0.205 0.000 2.390 8 D HA 0.460 5.100 4.640 -0.000 0.000 0.236 8 D C 0.039 176.537 176.300 0.329 0.000 1.189 8 D CA 0.929 55.070 54.000 0.234 0.000 0.887 8 D CB 0.292 41.224 40.800 0.220 0.000 1.198 8 D HN 0.478 nan 8.370 nan 0.000 0.444 9 F N -1.372 118.620 119.950 0.070 0.000 2.686 9 F HA 0.551 5.078 4.527 -0.000 0.000 0.311 9 F C -1.258 174.516 175.800 -0.044 0.000 1.128 9 F CA -1.178 56.810 58.000 -0.019 0.000 0.946 9 F CB 1.031 40.021 39.000 -0.017 0.000 1.336 9 F HN 0.143 nan 8.300 nan 0.000 0.457 10 V N 0.740 120.625 119.914 -0.049 0.000 2.914 10 V HA 0.902 5.022 4.120 -0.000 0.000 0.314 10 V C -1.601 174.543 176.094 0.082 0.000 1.084 10 V CA -0.930 61.282 62.300 -0.146 0.000 0.963 10 V CB 1.669 33.401 31.823 -0.152 0.000 1.025 10 V HN 0.930 nan 8.190 nan 0.000 0.432 11 V N 4.994 124.927 119.914 0.031 0.000 2.435 11 V HA 0.606 4.726 4.120 -0.000 0.000 0.290 11 V C -0.216 175.909 176.094 0.051 0.000 1.030 11 V CA -0.319 62.047 62.300 0.109 0.000 0.881 11 V CB 1.288 33.198 31.823 0.145 0.000 0.983 11 V HN 0.808 nan 8.190 nan 0.000 0.445 12 I N 4.442 125.049 120.570 0.062 0.000 2.468 12 I HA 0.461 4.631 4.170 -0.000 0.000 0.285 12 I C -0.366 175.796 176.117 0.075 0.000 1.039 12 I CA -0.454 60.876 61.300 0.050 0.000 1.074 12 I CB 1.819 39.829 38.000 0.016 0.000 1.228 12 I HN 0.550 nan 8.210 nan 0.000 0.436 13 K N 5.820 126.289 120.400 0.116 0.000 2.307 13 K HA 0.763 5.083 4.320 -0.000 0.000 0.263 13 K C -0.480 176.173 176.600 0.088 0.000 0.973 13 K CA -0.478 55.870 56.287 0.102 0.000 0.846 13 K CB 1.601 34.173 32.500 0.120 0.000 1.100 13 K HN 0.711 nan 8.250 nan 0.000 0.438 14 A N 5.121 127.972 122.820 0.052 0.000 2.450 14 A HA 0.232 4.552 4.320 -0.000 0.000 0.255 14 A C 0.527 178.133 177.584 0.037 0.000 1.096 14 A CA -0.351 51.709 52.037 0.038 0.000 0.778 14 A CB 0.003 19.016 19.000 0.022 0.000 1.031 14 A HN 0.931 nan 8.150 nan 0.000 0.494 15 L N 1.492 122.738 121.223 0.039 0.000 2.667 15 L HA 0.222 4.562 4.340 -0.000 0.000 0.232 15 L C 0.736 177.616 176.870 0.018 0.000 1.138 15 L CA 0.233 55.092 54.840 0.031 0.000 0.921 15 L CB -0.516 41.570 42.059 0.044 0.000 1.180 15 L HN 0.956 nan 8.230 nan 0.000 0.487 16 E N -2.097 118.112 120.200 0.014 0.000 2.445 16 E HA 0.276 4.626 4.350 -0.000 0.000 0.279 16 E C -1.528 175.075 176.600 0.005 0.000 1.018 16 E CA -0.997 55.407 56.400 0.008 0.000 0.816 16 E CB 1.143 30.846 29.700 0.006 0.000 1.356 16 E HN -0.178 nan 8.360 nan 0.000 0.462 17 D N 0.112 120.513 120.400 0.002 0.000 2.372 17 D HA 0.321 4.961 4.640 -0.000 0.000 0.243 17 D C 0.811 177.109 176.300 -0.002 0.000 1.121 17 D CA 1.447 55.447 54.000 0.001 0.000 0.898 17 D CB 1.185 41.985 40.800 -0.000 0.000 1.202 17 D HN 0.868 nan 8.370 nan 0.000 0.428 18 G N 0.778 109.576 108.800 -0.004 0.000 2.160 18 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.244 18 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.244 18 G C 0.240 175.132 174.900 -0.014 0.000 1.022 18 G CA -0.092 45.002 45.100 -0.009 0.000 0.741 18 G HN 0.445 nan 8.290 nan 0.000 0.508 19 V N 0.720 120.627 119.914 -0.011 0.000 2.715 19 V HA 0.379 4.499 4.120 -0.000 0.000 0.299 19 V C 0.292 176.371 176.094 -0.026 0.000 1.054 19 V CA -0.473 61.817 62.300 -0.016 0.000 1.077 19 V CB 1.326 33.146 31.823 -0.006 0.000 0.972 19 V HN 0.424 nan 8.190 nan 0.000 0.484 20 N N 2.895 121.571 118.700 -0.041 0.000 2.342 20 N HA 0.494 5.234 4.740 -0.000 0.000 0.293 20 N C -0.961 174.509 175.510 -0.066 0.000 1.026 20 N CA -0.407 52.607 53.050 -0.060 0.000 0.857 20 N CB 2.089 40.526 38.487 -0.082 0.000 1.256 20 N HN 0.347 nan 8.380 nan 0.000 0.484 21 V N 3.205 123.085 119.914 -0.057 0.000 2.347 21 V HA 0.454 4.574 4.120 -0.000 0.000 0.280 21 V C -0.234 175.816 176.094 -0.073 0.000 1.021 21 V CA -0.646 61.622 62.300 -0.054 0.000 0.847 21 V CB 0.531 32.341 31.823 -0.023 0.000 0.990 21 V HN 0.455 nan 8.190 nan 0.000 0.444 22 I N 4.240 124.746 120.570 -0.107 0.000 2.362 22 I HA 0.561 4.731 4.170 -0.000 0.000 0.289 22 I C 0.886 176.947 176.117 -0.093 0.000 0.994 22 I CA -0.057 61.157 61.300 -0.144 0.000 1.158 22 I CB 1.635 39.458 38.000 -0.296 0.000 1.315 22 I HN 0.602 nan 8.210 nan 0.000 0.451 23 G N 6.665 115.403 108.800 -0.105 0.000 2.351 23 G HA2 0.553 4.513 3.960 -0.000 0.000 0.287 23 G HA3 0.553 4.513 3.960 -0.000 0.000 0.287 23 G C -0.575 174.355 174.900 0.049 0.000 1.159 23 G CA -0.336 44.749 45.100 -0.023 0.000 0.929 23 G HN 0.355 nan 8.290 nan 0.000 0.435 24 L N 2.299 123.648 121.223 0.209 0.000 2.312 24 L HA 0.363 4.703 4.340 -0.000 0.000 0.281 24 L C 1.273 178.345 176.870 0.338 0.000 1.070 24 L CA -0.401 54.601 54.840 0.270 0.000 0.805 24 L CB 1.657 43.830 42.059 0.190 0.000 1.174 24 L HN 0.630 nan 8.230 nan 0.000 0.434 25 T N 0.645 115.400 114.554 0.334 0.000 2.870 25 T HA 0.263 4.613 4.350 -0.000 0.000 0.300 25 T C 0.283 175.076 174.700 0.155 0.000 0.989 25 T CA -0.752 61.504 62.100 0.260 0.000 1.139 25 T CB 0.479 69.470 68.868 0.205 0.000 0.920 25 T HN 0.598 nan 8.240 nan 0.000 0.537 26 R N 1.964 122.530 120.500 0.111 0.000 2.590 26 R HA 0.503 4.843 4.340 -0.000 0.000 0.274 26 R C 0.706 177.023 176.300 0.029 0.000 1.061 26 R CA 0.938 57.071 56.100 0.055 0.000 1.081 26 R CB -0.431 29.875 30.300 0.011 0.000 0.984 26 R HN 1.212 nan 8.270 nan 0.000 0.448 27 G N 1.170 109.982 108.800 0.019 0.000 2.316 27 G HA2 0.027 3.987 3.960 -0.000 0.000 0.349 27 G HA3 0.027 3.987 3.960 -0.000 0.000 0.349 27 G C 0.117 175.029 174.900 0.019 0.000 1.274 27 G CA -0.154 44.952 45.100 0.011 0.000 1.018 27 G HN 0.737 nan 8.290 nan 0.000 0.486 28 A N -0.711 122.118 122.820 0.015 0.000 1.902 28 A HA 0.242 4.562 4.320 -0.000 0.000 0.217 28 A C 1.063 178.662 177.584 0.025 0.000 1.181 28 A CA 2.621 54.667 52.037 0.016 0.000 0.623 28 A CB -0.462 18.545 19.000 0.012 0.000 0.818 28 A HN 0.702 nan 8.150 nan 0.000 0.443 29 D N -0.651 119.767 120.400 0.031 0.000 2.175 29 D HA 0.506 5.146 4.640 -0.000 0.000 0.248 29 D C -0.798 175.538 176.300 0.060 0.000 1.047 29 D CA 0.388 54.412 54.000 0.039 0.000 0.883 29 D CB 1.209 42.028 40.800 0.033 0.000 1.180 29 D HN 0.053 nan 8.370 nan 0.000 0.438 30 T N 2.625 117.221 114.554 0.070 0.000 2.912 30 T HA 0.571 4.921 4.350 -0.000 0.000 0.326 30 T C -0.071 174.704 174.700 0.124 0.000 1.080 30 T CA -0.880 61.282 62.100 0.104 0.000 1.000 30 T CB 0.543 69.471 68.868 0.100 0.000 1.008 30 T HN 0.359 nan 8.240 nan 0.000 0.473 31 R N 0.853 121.435 120.500 0.137 0.000 2.922 31 R HA 0.845 5.185 4.340 -0.000 0.000 0.256 31 R C -1.320 175.112 176.300 0.219 0.000 1.138 31 R CA -1.205 54.959 56.100 0.107 0.000 0.995 31 R CB 0.683 30.954 30.300 -0.048 0.000 1.226 31 R HN 0.359 nan 8.270 nan 0.000 0.481 32 F N -0.185 119.790 119.950 0.042 0.000 2.361 32 F HA 0.442 4.969 4.527 -0.000 0.000 0.364 32 F C 0.814 176.604 175.800 -0.017 0.000 1.117 32 F CA -1.191 56.803 58.000 -0.010 0.000 1.071 32 F CB 0.563 39.520 39.000 -0.072 0.000 1.188 32 F HN 0.850 nan 8.300 nan 0.000 0.464 33 H N -0.226 118.945 119.070 0.167 0.000 2.436 33 H HA 0.186 4.742 4.556 0.000 0.000 0.294 33 H C -0.156 175.284 175.328 0.186 0.000 1.048 33 H CA 1.377 57.495 56.048 0.116 0.000 1.353 33 H CB -0.129 29.703 29.762 0.118 0.000 1.414 33 H HN 0.750 nan 8.280 nan 0.000 0.536 34 H N -0.752 118.028 119.070 -0.484 0.000 3.046 34 H HA 0.472 5.028 4.556 0.000 0.000 0.363 34 H C -1.599 173.643 175.328 -0.143 0.000 1.203 34 H CA -0.709 55.214 56.048 -0.209 0.000 1.169 34 H CB 2.140 31.851 29.762 -0.085 0.000 1.851 34 H HN 0.177 nan 8.280 nan 0.000 0.546 35 S N 3.162 118.449 115.700 -0.688 0.000 2.707 35 S HA 0.292 4.762 4.470 -0.000 0.000 0.303 35 S C -1.138 173.105 174.600 -0.596 0.000 1.132 35 S CA -0.741 57.192 58.200 -0.445 0.000 1.046 35 S CB 0.980 64.061 63.200 -0.199 0.000 1.004 35 S HN 0.663 nan 8.310 nan 0.000 0.483 36 E N 3.260 123.325 120.200 -0.226 0.000 2.259 36 E HA 0.303 4.653 4.350 -0.000 0.000 0.281 36 E C -0.414 176.164 176.600 -0.037 0.000 1.027 36 E CA -0.294 56.100 56.400 -0.010 0.000 0.838 36 E CB 0.764 30.552 29.700 0.146 0.000 1.066 36 E HN 0.567 nan 8.360 nan 0.000 0.401 37 K N 4.655 125.043 120.400 -0.021 0.000 2.172 37 K HA 0.352 4.672 4.320 -0.000 0.000 0.276 37 K C -0.966 175.635 176.600 0.003 0.000 1.013 37 K CA -0.481 55.796 56.287 -0.017 0.000 0.913 37 K CB 0.512 33.001 32.500 -0.018 0.000 1.055 37 K HN 0.539 nan 8.250 nan 0.000 0.461 38 L N 3.678 124.900 121.223 -0.000 0.000 2.365 38 L HA 0.382 4.722 4.340 -0.000 0.000 0.273 38 L C -0.503 176.369 176.870 0.004 0.000 1.000 38 L CA -1.053 53.791 54.840 0.007 0.000 0.819 38 L CB 1.949 44.014 42.059 0.011 0.000 1.284 38 L HN 0.709 nan 8.230 nan 0.000 0.418 39 D N 1.638 122.042 120.400 0.006 0.000 2.385 39 D HA 0.149 4.789 4.640 -0.000 0.000 0.254 39 D C -0.186 176.118 176.300 0.007 0.000 1.053 39 D CA -0.629 53.374 54.000 0.005 0.000 0.992 39 D CB 1.622 42.424 40.800 0.004 0.000 1.145 39 D HN 0.278 nan 8.370 nan 0.000 0.523 40 K N 0.280 120.683 120.400 0.005 0.000 2.405 40 K HA 0.078 4.398 4.320 -0.000 0.000 0.273 40 K C 0.822 177.426 176.600 0.006 0.000 1.116 40 K CA 0.945 57.236 56.287 0.006 0.000 1.155 40 K CB -0.443 32.059 32.500 0.004 0.000 0.858 40 K HN 0.685 nan 8.250 nan 0.000 0.477 41 G N 3.162 111.968 108.800 0.009 0.000 2.284 41 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.216 41 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.216 41 G C -0.030 174.877 174.900 0.011 0.000 1.009 41 G CA -0.098 45.006 45.100 0.007 0.000 0.625 41 G HN 0.663 nan 8.290 nan 0.000 0.501 42 E N 0.137 120.345 120.200 0.013 0.000 2.467 42 E HA 0.377 4.727 4.350 -0.000 0.000 0.264 42 E C -0.143 176.471 176.600 0.024 0.000 1.020 42 E CA 0.527 56.936 56.400 0.016 0.000 0.945 42 E CB 1.088 30.797 29.700 0.015 0.000 0.942 42 E HN 0.211 nan 8.360 nan 0.000 0.449 43 V N 4.067 123.997 119.914 0.026 0.000 2.588 43 V HA 0.307 4.427 4.120 -0.000 0.000 0.304 43 V C -0.799 175.316 176.094 0.034 0.000 1.042 43 V CA -0.802 61.521 62.300 0.037 0.000 0.877 43 V CB 1.631 33.480 31.823 0.044 0.000 0.996 43 V HN 0.426 nan 8.190 nan 0.000 0.425 44 L N 6.269 127.515 121.223 0.038 0.000 2.334 44 L HA 0.721 5.061 4.340 -0.000 0.000 0.276 44 L C -0.738 176.161 176.870 0.050 0.000 1.014 44 L CA 0.012 54.873 54.840 0.034 0.000 0.815 44 L CB 1.599 43.676 42.059 0.029 0.000 1.268 44 L HN 0.580 nan 8.230 nan 0.000 0.428 45 I N 5.046 125.642 120.570 0.043 0.000 2.420 45 I HA 0.673 4.843 4.170 -0.000 0.000 0.282 45 I C -0.413 175.734 176.117 0.050 0.000 1.019 45 I CA -0.462 60.884 61.300 0.078 0.000 1.130 45 I CB 1.533 39.546 38.000 0.021 0.000 1.262 45 I HN 0.710 nan 8.210 nan 0.000 0.454 46 A N 6.030 128.898 122.820 0.079 0.000 2.330 46 A HA 0.639 4.959 4.320 -0.000 0.000 0.313 46 A C -0.585 177.008 177.584 0.014 0.000 1.124 46 A CA -0.571 51.474 52.037 0.013 0.000 0.774 46 A CB 1.185 20.161 19.000 -0.040 0.000 1.198 46 A HN 0.691 nan 8.150 nan 0.000 0.465 47 Q N 0.708 120.520 119.800 0.021 0.000 2.260 47 Q HA 0.439 4.779 4.340 -0.000 0.000 0.242 47 Q C -1.150 174.822 176.000 -0.046 0.000 0.932 47 Q CA -0.243 55.595 55.803 0.059 0.000 0.891 47 Q CB 1.113 29.908 28.738 0.094 0.000 1.222 47 Q HN 0.663 nan 8.270 nan 0.000 0.453 48 F N 0.953 120.960 119.950 0.095 0.000 2.429 48 F HA 0.164 4.691 4.527 -0.000 0.000 0.348 48 F C 1.032 176.872 175.800 0.066 0.000 1.109 48 F CA 0.204 58.247 58.000 0.072 0.000 1.232 48 F CB 0.932 39.958 39.000 0.044 0.000 1.157 48 F HN 0.467 nan 8.300 nan 0.000 0.564 49 T N -1.708 113.007 114.554 0.268 0.000 2.804 49 T HA 0.254 4.604 4.350 -0.000 0.000 0.290 49 T C 0.661 175.415 174.700 0.090 0.000 1.099 49 T CA -0.792 61.407 62.100 0.166 0.000 1.011 49 T CB 1.333 70.306 68.868 0.176 0.000 1.291 49 T HN 0.664 nan 8.240 nan 0.000 0.523 50 E N -0.679 119.524 120.200 0.005 0.000 2.396 50 E HA -0.214 4.136 4.350 -0.000 0.000 0.200 50 E C 0.689 176.995 176.600 -0.490 0.000 1.023 50 E CA 1.478 57.731 56.400 -0.244 0.000 0.857 50 E CB -0.133 29.358 29.700 -0.348 0.000 0.775 50 E HN 0.777 nan 8.360 nan 0.000 0.525 51 H N -2.220 116.843 119.070 -0.011 0.000 3.400 51 H HA 0.235 4.791 4.556 -0.000 0.000 0.251 51 H C -0.445 174.860 175.328 -0.040 0.000 1.040 51 H CA 0.370 56.369 56.048 -0.083 0.000 1.175 51 H CB 1.234 30.871 29.762 -0.208 0.000 1.487 51 H HN -0.108 nan 8.280 nan 0.000 0.505 52 T N 0.535 115.200 114.554 0.184 0.000 2.791 52 T HA 0.269 4.619 4.350 -0.000 0.000 0.288 52 T C 0.593 175.520 174.700 0.379 0.000 0.999 52 T CA -0.299 61.977 62.100 0.292 0.000 0.952 52 T CB 1.348 70.395 68.868 0.299 0.000 0.938 52 T HN 0.332 nan 8.240 nan 0.000 0.444 53 S N 0.965 116.865 115.700 0.334 0.000 2.603 53 S HA 0.643 5.113 4.470 -0.000 0.000 0.232 53 S C 0.470 175.259 174.600 0.315 0.000 1.016 53 S CA -0.376 57.980 58.200 0.261 0.000 0.976 53 S CB 0.493 63.744 63.200 0.085 0.000 0.921 53 S HN 0.876 nan 8.310 nan 0.000 0.516 54 A N 0.893 123.979 122.820 0.442 0.000 2.547 54 A HA 0.776 5.096 4.320 -0.000 0.000 0.297 54 A C -1.421 176.328 177.584 0.274 0.000 1.056 54 A CA -0.703 51.582 52.037 0.413 0.000 0.688 54 A CB 1.048 20.169 19.000 0.202 0.000 1.282 54 A HN 0.372 nan 8.150 nan 0.000 0.400 55 I N 1.340 122.022 120.570 0.186 0.000 2.466 55 I HA 0.427 4.597 4.170 -0.000 0.000 0.289 55 I C -0.240 175.878 176.117 0.002 0.000 1.026 55 I CA -0.499 60.812 61.300 0.018 0.000 1.078 55 I CB 2.246 40.167 38.000 -0.132 0.000 1.249 55 I HN 0.708 nan 8.210 nan 0.000 0.429 56 K N 5.676 126.049 120.400 -0.046 0.000 2.244 56 K HA 0.714 5.034 4.320 -0.000 0.000 0.260 56 K C -1.534 175.016 176.600 -0.084 0.000 0.951 56 K CA -0.510 55.734 56.287 -0.072 0.000 0.826 56 K CB 1.804 34.227 32.500 -0.127 0.000 1.108 56 K HN 0.384 nan 8.250 nan 0.000 0.433 57 V N 4.955 124.829 119.914 -0.066 0.000 2.448 57 V HA 0.545 4.665 4.120 -0.000 0.000 0.295 57 V C -0.867 175.192 176.094 -0.058 0.000 1.025 57 V CA -0.861 61.403 62.300 -0.060 0.000 0.859 57 V CB 1.390 33.187 31.823 -0.045 0.000 0.988 57 V HN 0.879 nan 8.190 nan 0.000 0.431 58 R N 2.801 123.266 120.500 -0.060 0.000 2.628 58 R HA 0.930 5.270 4.340 -0.000 0.000 0.288 58 R C -0.056 176.223 176.300 -0.036 0.000 0.980 58 R CA -0.297 55.773 56.100 -0.051 0.000 0.891 58 R CB 1.947 32.208 30.300 -0.065 0.000 1.188 58 R HN 1.331 nan 8.270 nan 0.000 0.450 59 G N 1.345 110.131 108.800 -0.025 0.000 2.619 59 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.686 59 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.686 59 G C -1.228 173.668 174.900 -0.005 0.000 1.256 59 G CA -0.971 44.120 45.100 -0.014 0.000 0.826 59 G HN 0.664 nan 8.290 nan 0.000 0.619 60 K N 0.389 120.791 120.400 0.003 0.000 2.419 60 K HA 0.500 4.820 4.320 -0.000 0.000 0.282 60 K C 0.407 177.023 176.600 0.026 0.000 1.056 60 K CA 0.810 57.105 56.287 0.015 0.000 1.035 60 K CB 0.088 32.598 32.500 0.017 0.000 0.921 60 K HN 1.477 nan 8.250 nan 0.000 0.472 61 A N 4.513 127.354 122.820 0.035 0.000 2.574 61 A HA 0.281 4.601 4.320 -0.000 0.000 0.297 61 A C -2.072 175.566 177.584 0.091 0.000 1.062 61 A CA -0.744 51.328 52.037 0.057 0.000 0.686 61 A CB 0.815 19.832 19.000 0.028 0.000 1.285 61 A HN 0.705 nan 8.150 nan 0.000 0.403 62 Y N 1.800 122.098 120.300 -0.003 0.000 2.341 62 Y HA 0.693 5.243 4.550 0.000 0.000 0.340 62 Y C -0.635 175.264 175.900 -0.002 0.000 0.997 62 Y CA -0.298 57.801 58.100 -0.001 0.000 1.149 62 Y CB 0.711 39.172 38.460 0.002 0.000 1.171 62 Y HN 0.520 nan 8.280 nan 0.000 0.494 63 I N 5.962 126.294 120.570 -0.397 0.000 2.465 63 I HA 0.336 4.506 4.170 -0.000 0.000 0.291 63 I C -1.088 174.822 176.117 -0.345 0.000 1.014 63 I CA -0.788 60.362 61.300 -0.249 0.000 1.093 63 I CB 1.995 39.896 38.000 -0.165 0.000 1.267 63 I HN 0.467 nan 8.210 nan 0.000 0.431 64 Q N 5.218 124.915 119.800 -0.172 0.000 2.333 64 Q HA 0.543 4.883 4.340 -0.000 0.000 0.268 64 Q C -0.638 175.266 176.000 -0.160 0.000 1.007 64 Q CA -0.770 54.950 55.803 -0.138 0.000 0.810 64 Q CB 2.504 31.228 28.738 -0.023 0.000 1.264 64 Q HN 0.783 nan 8.270 nan 0.000 0.452 65 T N -1.981 112.475 114.554 -0.164 0.000 2.910 65 T HA 0.366 4.716 4.350 -0.000 0.000 0.287 65 T C 0.811 175.390 174.700 -0.201 0.000 1.050 65 T CA -0.966 61.005 62.100 -0.216 0.000 1.011 65 T CB 1.907 70.665 68.868 -0.183 0.000 1.195 65 T HN 0.659 nan 8.240 nan 0.000 0.540 66 R N -0.531 119.810 120.500 -0.265 0.000 2.185 66 R HA -0.188 4.152 4.340 -0.000 0.000 0.247 66 R C 1.391 177.683 176.300 -0.013 0.000 1.159 66 R CA 1.680 57.674 56.100 -0.177 0.000 0.988 66 R CB -0.420 29.746 30.300 -0.223 0.000 0.871 66 R HN 0.672 nan 8.270 nan 0.000 0.458 67 H N -1.267 117.766 119.070 -0.062 0.000 2.539 67 H HA 0.306 4.862 4.556 -0.000 0.000 0.267 67 H C 0.932 176.230 175.328 -0.049 0.000 0.982 67 H CA 0.744 56.764 56.048 -0.046 0.000 1.146 67 H CB 0.499 30.238 29.762 -0.039 0.000 1.382 67 H HN 0.481 nan 8.280 nan 0.000 0.577 68 G N -0.199 108.627 108.800 0.043 0.000 2.422 68 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.607 68 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.607 68 G C -0.599 174.268 174.900 -0.055 0.000 1.270 68 G CA -0.517 44.583 45.100 -0.001 0.000 0.992 68 G HN 0.380 nan 8.290 nan 0.000 0.499 69 V N -1.353 118.514 119.914 -0.079 0.000 2.649 69 V HA 0.836 4.956 4.120 -0.000 0.000 0.292 69 V C 0.652 176.633 176.094 -0.188 0.000 1.055 69 V CA -0.398 61.782 62.300 -0.201 0.000 1.023 69 V CB 1.374 33.061 31.823 -0.227 0.000 0.992 69 V HN 1.385 nan 8.190 nan 0.000 0.480 70 I N 1.870 122.279 120.570 -0.268 0.000 2.752 70 I HA 0.544 4.714 4.170 -0.000 0.000 0.295 70 I C -0.762 175.220 176.117 -0.226 0.000 1.219 70 I CA -0.471 60.722 61.300 -0.179 0.000 1.030 70 I CB 2.346 40.285 38.000 -0.101 0.000 1.259 70 I HN 0.906 nan 8.210 nan 0.000 0.423 71 E N 4.716 124.840 120.200 -0.128 0.000 2.129 71 E HA 0.332 4.682 4.350 -0.000 0.000 0.268 71 E C -0.753 175.826 176.600 -0.035 0.000 0.900 71 E CA -0.549 55.807 56.400 -0.074 0.000 0.755 71 E CB 1.294 31.000 29.700 0.009 0.000 1.117 71 E HN 0.587 nan 8.360 nan 0.000 0.410 72 S N 3.569 119.251 115.700 -0.031 0.000 2.548 72 S HA 0.235 4.705 4.470 -0.000 0.000 0.277 72 S C -0.067 174.530 174.600 -0.004 0.000 1.315 72 S CA -0.629 57.559 58.200 -0.020 0.000 1.050 72 S CB 1.152 64.338 63.200 -0.025 0.000 0.918 72 S HN 0.463 nan 8.310 nan 0.000 0.497 73 E N 1.866 122.062 120.200 -0.006 0.000 2.171 73 E HA 0.491 4.841 4.350 -0.000 0.000 0.271 73 E C 0.591 177.188 176.600 -0.004 0.000 0.916 73 E CA -0.815 55.584 56.400 -0.000 0.000 0.774 73 E CB 1.821 31.521 29.700 0.000 0.000 1.128 73 E HN 0.817 nan 8.360 nan 0.000 0.403 74 G N 1.944 110.744 108.800 -0.002 0.000 2.582 74 G HA2 0.226 4.186 3.960 -0.000 0.000 0.232 74 G HA3 0.226 4.186 3.960 -0.000 0.000 0.232 74 G C 0.089 174.986 174.900 -0.005 0.000 1.458 74 G CA 0.025 45.122 45.100 -0.005 0.000 1.062 74 G HN 0.515 nan 8.290 nan 0.000 0.566 75 K N 0.000 120.397 120.400 -0.005 0.000 2.780 75 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 75 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 75 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 75 K HN 0.000 nan 8.250 nan 0.000 0.543