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 1c9s_1_K 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 0.000 174.717 174.600 0.195 0.000 0.000 7 S CA 0.000 58.288 58.200 0.147 0.000 0.000 7 S CB 0.000 63.308 63.200 0.180 0.000 0.000 8 D N 0.776 121.305 120.400 0.214 0.000 2.377 8 D HA 0.623 5.264 4.640 0.001 0.000 0.245 8 D C -0.399 176.047 176.300 0.243 0.000 1.196 8 D CA 0.224 54.335 54.000 0.185 0.000 0.962 8 D CB 0.490 41.349 40.800 0.100 0.000 1.127 8 D HN 0.405 nan 8.370 nan 0.000 0.471 9 F N -1.768 118.190 119.950 0.013 0.000 2.643 9 F HA 0.566 5.093 4.527 0.001 0.000 0.314 9 F C -1.033 174.704 175.800 -0.106 0.000 1.096 9 F CA -1.269 56.673 58.000 -0.096 0.000 0.953 9 F CB 1.005 39.965 39.000 -0.067 0.000 1.345 9 F HN 0.113 nan 8.300 nan 0.000 0.468 10 V N 0.251 120.153 119.914 -0.020 0.000 2.680 10 V HA 0.840 4.961 4.120 0.001 0.000 0.309 10 V C -1.113 175.044 176.094 0.105 0.000 1.052 10 V CA -1.012 61.247 62.300 -0.069 0.000 0.908 10 V CB 1.127 32.870 31.823 -0.133 0.000 1.001 10 V HN 0.856 nan 8.190 nan 0.000 0.431 11 V N 5.549 125.517 119.914 0.091 0.000 2.394 11 V HA 0.576 4.697 4.120 0.001 0.000 0.282 11 V C -0.315 175.816 176.094 0.061 0.000 1.031 11 V CA -0.166 62.206 62.300 0.119 0.000 0.881 11 V CB 1.199 33.113 31.823 0.153 0.000 0.982 11 V HN 0.813 nan 8.190 nan 0.000 0.451 12 I N 4.892 125.494 120.570 0.054 0.000 2.468 12 I HA 0.438 4.609 4.170 0.001 0.000 0.285 12 I C -0.220 175.931 176.117 0.058 0.000 1.039 12 I CA -0.286 61.041 61.300 0.045 0.000 1.074 12 I CB 1.697 39.703 38.000 0.011 0.000 1.228 12 I HN 0.445 nan 8.210 nan 0.000 0.436 13 K N 5.248 125.702 120.400 0.091 0.000 2.293 13 K HA 0.770 5.090 4.320 0.001 0.000 0.267 13 K C -0.341 176.298 176.600 0.065 0.000 1.010 13 K CA -0.587 55.745 56.287 0.075 0.000 0.875 13 K CB 1.252 33.802 32.500 0.084 0.000 1.106 13 K HN 0.759 nan 8.250 nan 0.000 0.450 14 A N 5.412 128.253 122.820 0.034 0.000 2.491 14 A HA 0.159 4.479 4.320 0.001 0.000 0.261 14 A C 0.663 178.261 177.584 0.023 0.000 1.101 14 A CA -0.132 51.919 52.037 0.024 0.000 0.772 14 A CB -0.046 18.959 19.000 0.010 0.000 1.043 14 A HN 0.941 nan 8.150 nan 0.000 0.501 15 L N 1.617 122.858 121.223 0.030 0.000 2.607 15 L HA 0.199 4.540 4.340 0.001 0.000 0.228 15 L C 0.868 177.745 176.870 0.012 0.000 1.123 15 L CA 0.345 55.198 54.840 0.022 0.000 0.890 15 L CB -0.406 41.677 42.059 0.041 0.000 1.103 15 L HN 0.965 nan 8.230 nan 0.000 0.468 16 E N -2.173 118.033 120.200 0.010 0.000 2.445 16 E HA 0.264 4.614 4.350 0.001 0.000 0.279 16 E C -1.501 175.100 176.600 0.002 0.000 1.018 16 E CA -0.974 55.429 56.400 0.005 0.000 0.816 16 E CB 1.155 30.859 29.700 0.006 0.000 1.356 16 E HN -0.219 nan 8.360 nan 0.000 0.462 17 D N -0.072 120.327 120.400 -0.001 0.000 2.362 17 D HA 0.323 4.963 4.640 0.001 0.000 0.242 17 D C 0.943 177.240 176.300 -0.005 0.000 1.132 17 D CA 1.572 55.571 54.000 -0.003 0.000 0.907 17 D CB 1.081 41.879 40.800 -0.003 0.000 1.195 17 D HN 0.860 nan 8.370 nan 0.000 0.429 18 G N 0.320 109.115 108.800 -0.009 0.000 2.153 18 G HA2 -0.258 3.702 3.960 0.001 0.000 0.252 18 G HA3 -0.258 3.702 3.960 0.001 0.000 0.252 18 G C 0.394 175.283 174.900 -0.018 0.000 0.994 18 G CA 0.128 45.220 45.100 -0.014 0.000 0.698 18 G HN 0.475 nan 8.290 nan 0.000 0.521 19 V N 1.148 121.053 119.914 -0.016 0.000 2.694 19 V HA 0.131 4.252 4.120 0.001 0.000 0.306 19 V C 0.557 176.627 176.094 -0.039 0.000 1.054 19 V CA 0.124 62.411 62.300 -0.022 0.000 1.161 19 V CB 0.851 32.667 31.823 -0.012 0.000 0.916 19 V HN 0.455 nan 8.190 nan 0.000 0.490 20 N N 3.551 122.218 118.700 -0.055 0.000 2.417 20 N HA 0.371 5.111 4.740 0.001 0.000 0.274 20 N C -0.935 174.510 175.510 -0.108 0.000 0.987 20 N CA -0.377 52.620 53.050 -0.088 0.000 0.912 20 N CB 2.094 40.518 38.487 -0.105 0.000 1.177 20 N HN 0.367 nan 8.380 nan 0.000 0.490 21 V N 4.184 124.033 119.914 -0.109 0.000 2.333 21 V HA 0.422 4.542 4.120 0.001 0.000 0.274 21 V C 0.414 176.408 176.094 -0.167 0.000 1.028 21 V CA -0.552 61.679 62.300 -0.114 0.000 0.851 21 V CB 0.478 32.261 31.823 -0.067 0.000 1.000 21 V HN 0.483 nan 8.190 nan 0.000 0.456 22 I N 3.962 124.386 120.570 -0.242 0.000 2.377 22 I HA 0.578 4.748 4.170 0.001 0.000 0.293 22 I C 0.892 176.829 176.117 -0.300 0.000 0.987 22 I CA -0.298 60.781 61.300 -0.369 0.000 1.185 22 I CB 1.745 39.343 38.000 -0.672 0.000 1.341 22 I HN 0.658 nan 8.210 nan 0.000 0.455 23 G N 6.756 115.367 108.800 -0.316 0.000 2.319 23 G HA2 0.600 4.560 3.960 0.001 0.000 0.308 23 G HA3 0.600 4.560 3.960 0.001 0.000 0.308 23 G C -0.806 173.957 174.900 -0.228 0.000 1.117 23 G CA -0.375 44.559 45.100 -0.277 0.000 0.903 23 G HN 0.281 nan 8.290 nan 0.000 0.436 24 L N 1.976 123.245 121.223 0.077 0.000 2.307 24 L HA 0.388 4.729 4.340 0.001 0.000 0.282 24 L C 1.242 178.328 176.870 0.359 0.000 1.051 24 L CA -0.570 54.420 54.840 0.250 0.000 0.804 24 L CB 1.532 43.733 42.059 0.237 0.000 1.197 24 L HN 0.638 nan 8.230 nan 0.000 0.431 25 T N 0.119 114.903 114.554 0.383 0.000 2.902 25 T HA 0.181 4.531 4.350 0.001 0.000 0.301 25 T C 0.371 175.175 174.700 0.173 0.000 1.012 25 T CA -0.606 61.670 62.100 0.294 0.000 1.151 25 T CB 0.261 69.257 68.868 0.213 0.000 0.946 25 T HN 0.571 nan 8.240 nan 0.000 0.542 26 R N 1.919 122.492 120.500 0.122 0.000 2.590 26 R HA 0.497 4.837 4.340 0.001 0.000 0.274 26 R C 0.822 177.142 176.300 0.033 0.000 1.061 26 R CA 1.081 57.216 56.100 0.059 0.000 1.081 26 R CB -0.349 29.955 30.300 0.007 0.000 0.984 26 R HN 1.199 nan 8.270 nan 0.000 0.448 27 G N 1.055 109.869 108.800 0.023 0.000 2.343 27 G HA2 -0.010 3.950 3.960 0.001 0.000 0.562 27 G HA3 -0.010 3.950 3.960 0.001 0.000 0.562 27 G C 0.066 174.978 174.900 0.020 0.000 1.269 27 G CA -0.192 44.916 45.100 0.012 0.000 1.011 27 G HN 0.702 nan 8.290 nan 0.000 0.498 28 A N -0.910 121.919 122.820 0.015 0.000 1.969 28 A HA 0.234 4.555 4.320 0.001 0.000 0.218 28 A C 0.910 178.506 177.584 0.021 0.000 1.169 28 A CA 2.266 54.312 52.037 0.015 0.000 0.635 28 A CB -0.331 18.675 19.000 0.010 0.000 0.810 28 A HN 0.623 nan 8.150 nan 0.000 0.445 29 D N -0.421 119.996 120.400 0.029 0.000 2.229 29 D HA 0.466 5.106 4.640 0.001 0.000 0.249 29 D C -0.809 175.524 176.300 0.054 0.000 1.027 29 D CA 0.326 54.347 54.000 0.035 0.000 0.923 29 D CB 1.379 42.199 40.800 0.034 0.000 1.174 29 D HN -0.021 nan 8.370 nan 0.000 0.443 30 T N 1.888 116.474 114.554 0.053 0.000 2.892 30 T HA 0.501 4.851 4.350 0.001 0.000 0.311 30 T C 0.046 174.789 174.700 0.072 0.000 1.033 30 T CA -0.876 61.273 62.100 0.082 0.000 0.991 30 T CB 1.030 69.944 68.868 0.076 0.000 0.981 30 T HN 0.398 nan 8.240 nan 0.000 0.457 31 R N 1.033 121.606 120.500 0.120 0.000 2.817 31 R HA 0.716 5.056 4.340 0.001 0.000 0.268 31 R C -1.429 175.039 176.300 0.281 0.000 1.027 31 R CA -1.049 55.100 56.100 0.081 0.000 0.928 31 R CB 0.819 31.143 30.300 0.039 0.000 1.228 31 R HN 0.151 nan 8.270 nan 0.000 0.469 32 F N 2.188 122.168 119.950 0.050 0.000 2.456 32 F HA 0.203 4.731 4.527 0.001 0.000 0.358 32 F C 1.325 177.156 175.800 0.052 0.000 1.095 32 F CA -0.695 57.310 58.000 0.008 0.000 1.216 32 F CB 0.599 39.583 39.000 -0.027 0.000 1.125 32 F HN 0.809 nan 8.300 nan 0.000 0.549 33 H N -0.856 118.363 119.070 0.250 0.000 2.750 33 H HA 0.257 4.814 4.556 0.001 0.000 0.263 33 H C -0.356 175.096 175.328 0.206 0.000 0.964 33 H CA 0.161 56.321 56.048 0.187 0.000 1.205 33 H CB 0.255 30.110 29.762 0.156 0.000 1.454 33 H HN 0.567 nan 8.280 nan 0.000 0.503 34 H N -0.074 118.842 119.070 -0.257 0.000 3.087 34 H HA 0.530 5.087 4.556 0.001 0.000 0.348 34 H C -1.642 173.575 175.328 -0.185 0.000 1.092 34 H CA -0.772 55.191 56.048 -0.142 0.000 1.285 34 H CB 1.841 31.560 29.762 -0.071 0.000 1.875 34 H HN 0.193 nan 8.280 nan 0.000 0.512 35 S N 3.712 118.993 115.700 -0.697 0.000 2.566 35 S HA 0.188 4.659 4.470 0.001 0.000 0.324 35 S C -0.516 173.710 174.600 -0.622 0.000 1.081 35 S CA -0.736 57.153 58.200 -0.518 0.000 1.105 35 S CB 1.076 64.101 63.200 -0.292 0.000 0.981 35 S HN 0.604 nan 8.310 nan 0.000 0.464 36 E N 2.873 122.883 120.200 -0.318 0.000 2.167 36 E HA 0.208 4.558 4.350 0.001 0.000 0.284 36 E C -0.350 176.202 176.600 -0.081 0.000 1.016 36 E CA -0.344 56.000 56.400 -0.094 0.000 0.817 36 E CB 0.527 30.286 29.700 0.098 0.000 1.080 36 E HN 0.431 nan 8.360 nan 0.000 0.397 37 K N 5.003 125.366 120.400 -0.062 0.000 2.201 37 K HA 0.329 4.649 4.320 0.001 0.000 0.278 37 K C -0.883 175.705 176.600 -0.020 0.000 1.027 37 K CA -0.472 55.788 56.287 -0.045 0.000 0.909 37 K CB 0.503 32.978 32.500 -0.042 0.000 1.062 37 K HN 0.546 nan 8.250 nan 0.000 0.465 38 L N 3.727 124.939 121.223 -0.019 0.000 2.329 38 L HA 0.372 4.713 4.340 0.001 0.000 0.279 38 L C -0.309 176.556 176.870 -0.007 0.000 1.014 38 L CA -1.057 53.777 54.840 -0.009 0.000 0.814 38 L CB 1.772 43.827 42.059 -0.006 0.000 1.257 38 L HN 0.696 nan 8.230 nan 0.000 0.424 39 D N 1.512 121.909 120.400 -0.004 0.000 2.387 39 D HA 0.173 4.814 4.640 0.001 0.000 0.255 39 D C -0.184 176.115 176.300 -0.002 0.000 1.081 39 D CA -0.589 53.409 54.000 -0.004 0.000 0.994 39 D CB 1.437 42.235 40.800 -0.004 0.000 1.127 39 D HN 0.279 nan 8.370 nan 0.000 0.513 40 K N -0.085 120.314 120.400 -0.002 0.000 2.511 40 K HA 0.162 4.483 4.320 0.001 0.000 0.280 40 K C 0.931 177.528 176.600 -0.004 0.000 1.008 40 K CA 0.955 57.240 56.287 -0.002 0.000 1.050 40 K CB -0.033 32.465 32.500 -0.003 0.000 0.889 40 K HN 0.612 nan 8.250 nan 0.000 0.484 41 G N 2.870 111.667 108.800 -0.004 0.000 2.241 41 G HA2 -0.274 3.686 3.960 0.001 0.000 0.244 41 G HA3 -0.274 3.686 3.960 0.001 0.000 0.244 41 G C -0.208 174.689 174.900 -0.005 0.000 0.998 41 G CA 0.227 45.322 45.100 -0.009 0.000 0.621 41 G HN 0.689 nan 8.290 nan 0.000 0.519 42 E N -0.047 120.153 120.200 -0.001 0.000 2.390 42 E HA 0.476 4.826 4.350 0.001 0.000 0.261 42 E C -0.215 176.389 176.600 0.007 0.000 1.076 42 E CA -0.058 56.343 56.400 0.001 0.000 0.905 42 E CB 1.813 31.514 29.700 0.000 0.000 0.984 42 E HN 0.158 nan 8.360 nan 0.000 0.427 43 V N 3.358 123.276 119.914 0.006 0.000 2.540 43 V HA 0.298 4.419 4.120 0.001 0.000 0.302 43 V C -0.920 175.180 176.094 0.010 0.000 1.035 43 V CA -0.811 61.498 62.300 0.015 0.000 0.873 43 V CB 1.605 33.439 31.823 0.017 0.000 0.992 43 V HN 0.406 nan 8.190 nan 0.000 0.428 44 L N 6.516 127.747 121.223 0.014 0.000 2.349 44 L HA 0.691 5.031 4.340 0.001 0.000 0.278 44 L C -0.797 176.082 176.870 0.015 0.000 0.996 44 L CA 0.053 54.897 54.840 0.006 0.000 0.825 44 L CB 1.483 43.543 42.059 0.002 0.000 1.243 44 L HN 0.577 nan 8.230 nan 0.000 0.412 45 I N 5.587 126.156 120.570 -0.002 0.000 2.330 45 I HA 0.675 4.846 4.170 0.001 0.000 0.286 45 I C -0.087 176.020 176.117 -0.015 0.000 1.025 45 I CA -0.133 61.173 61.300 0.010 0.000 1.197 45 I CB 1.409 39.365 38.000 -0.074 0.000 1.358 45 I HN 0.721 nan 8.210 nan 0.000 0.467 46 A N 6.116 128.946 122.820 0.018 0.000 2.343 46 A HA 0.667 4.988 4.320 0.001 0.000 0.316 46 A C -0.528 177.022 177.584 -0.056 0.000 1.104 46 A CA -0.617 51.396 52.037 -0.039 0.000 0.768 46 A CB 1.039 19.995 19.000 -0.073 0.000 1.213 46 A HN 0.657 nan 8.150 nan 0.000 0.456 47 Q N 0.602 120.376 119.800 -0.044 0.000 2.260 47 Q HA 0.454 4.794 4.340 0.001 0.000 0.238 47 Q C -1.121 174.781 176.000 -0.164 0.000 0.948 47 Q CA -0.209 55.578 55.803 -0.026 0.000 0.895 47 Q CB 0.951 29.723 28.738 0.056 0.000 1.218 47 Q HN 0.657 nan 8.270 nan 0.000 0.470 48 F N 0.739 120.743 119.950 0.090 0.000 2.418 48 F HA 0.242 4.770 4.527 0.001 0.000 0.341 48 F C 1.019 176.859 175.800 0.066 0.000 1.120 48 F CA 0.109 58.151 58.000 0.071 0.000 1.232 48 F CB 0.991 40.020 39.000 0.048 0.000 1.175 48 F HN 0.503 nan 8.300 nan 0.000 0.569 49 T N -2.206 112.504 114.554 0.260 0.000 2.754 49 T HA 0.246 4.597 4.350 0.001 0.000 0.296 49 T C 0.609 175.362 174.700 0.089 0.000 1.205 49 T CA -0.754 61.438 62.100 0.153 0.000 1.009 49 T CB 1.378 70.333 68.868 0.146 0.000 1.368 49 T HN 0.656 nan 8.240 nan 0.000 0.509 50 E N -0.410 119.798 120.200 0.015 0.000 2.160 50 E HA -0.219 4.132 4.350 0.001 0.000 0.195 50 E C 1.216 177.619 176.600 -0.330 0.000 0.991 50 E CA 1.579 57.883 56.400 -0.159 0.000 0.810 50 E CB -0.159 29.401 29.700 -0.233 0.000 0.742 50 E HN 0.759 nan 8.360 nan 0.000 0.466 51 H N -1.543 117.526 119.070 -0.003 0.000 2.595 51 H HA 0.198 4.755 4.556 0.001 0.000 0.265 51 H C -0.279 175.050 175.328 0.001 0.000 0.953 51 H CA 0.753 56.755 56.048 -0.076 0.000 1.197 51 H CB 1.012 30.646 29.762 -0.213 0.000 1.438 51 H HN -0.113 nan 8.280 nan 0.000 0.531 52 T N -0.027 114.660 114.554 0.222 0.000 2.833 52 T HA 0.204 4.554 4.350 0.001 0.000 0.297 52 T C 0.506 175.416 174.700 0.349 0.000 1.015 52 T CA -0.423 61.885 62.100 0.348 0.000 0.963 52 T CB 1.301 70.395 68.868 0.377 0.000 0.955 52 T HN 0.292 nan 8.240 nan 0.000 0.449 53 S N 1.084 116.962 115.700 0.297 0.000 2.559 53 S HA 0.656 5.126 4.470 0.001 0.000 0.226 53 S C 0.485 175.209 174.600 0.207 0.000 1.000 53 S CA -0.316 58.008 58.200 0.206 0.000 0.948 53 S CB 0.500 63.740 63.200 0.067 0.000 0.870 53 S HN 0.858 nan 8.310 nan 0.000 0.497 54 A N 0.739 123.767 122.820 0.347 0.000 2.589 54 A HA 0.784 5.104 4.320 0.001 0.000 0.296 54 A C -1.497 176.251 177.584 0.274 0.000 1.062 54 A CA -0.711 51.526 52.037 0.333 0.000 0.686 54 A CB 1.034 20.137 19.000 0.171 0.000 1.282 54 A HN 0.366 nan 8.150 nan 0.000 0.404 55 I N 1.220 121.925 120.570 0.224 0.000 2.533 55 I HA 0.462 4.632 4.170 0.001 0.000 0.290 55 I C -0.277 175.842 176.117 0.003 0.000 1.056 55 I CA -0.424 60.903 61.300 0.045 0.000 1.057 55 I CB 2.351 40.320 38.000 -0.052 0.000 1.240 55 I HN 0.686 nan 8.210 nan 0.000 0.423 56 K N 5.701 126.047 120.400 -0.089 0.000 2.292 56 K HA 0.736 5.056 4.320 0.001 0.000 0.257 56 K C -1.681 174.846 176.600 -0.123 0.000 0.940 56 K CA -0.542 55.684 56.287 -0.101 0.000 0.811 56 K CB 2.018 34.418 32.500 -0.168 0.000 1.120 56 K HN 0.398 nan 8.250 nan 0.000 0.428 57 V N 4.673 124.542 119.914 -0.074 0.000 2.417 57 V HA 0.459 4.579 4.120 0.001 0.000 0.291 57 V C -0.412 175.650 176.094 -0.053 0.000 1.024 57 V CA -0.809 61.451 62.300 -0.067 0.000 0.861 57 V CB 1.395 33.193 31.823 -0.043 0.000 0.985 57 V HN 0.741 nan 8.190 nan 0.000 0.436 58 R N 2.951 123.415 120.500 -0.059 0.000 2.439 58 R HA 0.697 5.038 4.340 0.001 0.000 0.310 58 R C 0.008 176.293 176.300 -0.026 0.000 0.955 58 R CA 0.372 56.449 56.100 -0.038 0.000 0.853 58 R CB 1.668 31.940 30.300 -0.047 0.000 1.171 58 R HN 1.131 nan 8.270 nan 0.000 0.449 59 G N 2.511 111.303 108.800 -0.013 0.000 2.440 59 G HA2 -0.151 3.809 3.960 0.001 0.000 0.684 59 G HA3 -0.151 3.809 3.960 0.001 0.000 0.684 59 G C -1.499 173.402 174.900 0.002 0.000 1.309 59 G CA -0.990 44.106 45.100 -0.006 0.000 0.931 59 G HN 0.516 nan 8.290 nan 0.000 0.612 60 K N 0.293 120.698 120.400 0.009 0.000 2.349 60 K HA 0.612 4.932 4.320 0.001 0.000 0.289 60 K C 0.267 176.886 176.600 0.031 0.000 1.064 60 K CA 0.477 56.776 56.287 0.020 0.000 0.947 60 K CB 0.280 32.793 32.500 0.022 0.000 1.007 60 K HN 1.518 nan 8.250 nan 0.000 0.478 61 A N 4.237 127.084 122.820 0.044 0.000 2.594 61 A HA 0.321 4.642 4.320 0.001 0.000 0.295 61 A C -2.198 175.453 177.584 0.112 0.000 1.071 61 A CA -0.731 51.347 52.037 0.068 0.000 0.685 61 A CB 0.799 19.821 19.000 0.036 0.000 1.285 61 A HN 0.711 nan 8.150 nan 0.000 0.405 62 Y N 1.193 121.491 120.300 -0.004 0.000 2.328 62 Y HA 0.721 5.271 4.550 0.000 0.000 0.337 62 Y C -0.580 175.319 175.900 -0.001 0.000 1.008 62 Y CA -0.379 57.721 58.100 -0.001 0.000 1.129 62 Y CB 0.920 39.380 38.460 0.001 0.000 1.185 62 Y HN 0.545 nan 8.280 nan 0.000 0.476 63 I N 5.800 126.255 120.570 -0.191 0.000 2.509 63 I HA 0.370 4.540 4.170 0.001 0.000 0.293 63 I C -1.057 174.957 176.117 -0.171 0.000 1.020 63 I CA -0.790 60.446 61.300 -0.106 0.000 1.088 63 I CB 2.127 40.074 38.000 -0.087 0.000 1.267 63 I HN 0.513 nan 8.210 nan 0.000 0.430 64 Q N 4.029 123.786 119.800 -0.072 0.000 2.340 64 Q HA 0.607 4.947 4.340 0.001 0.000 0.268 64 Q C -0.557 175.374 176.000 -0.115 0.000 1.031 64 Q CA -0.769 54.986 55.803 -0.080 0.000 0.804 64 Q CB 2.817 31.554 28.738 -0.001 0.000 1.286 64 Q HN 0.781 nan 8.270 nan 0.000 0.448 65 T N -2.392 112.072 114.554 -0.150 0.000 2.742 65 T HA 0.392 4.742 4.350 0.001 0.000 0.282 65 T C 0.606 175.147 174.700 -0.265 0.000 1.025 65 T CA -0.849 61.108 62.100 -0.240 0.000 1.020 65 T CB 1.417 70.146 68.868 -0.231 0.000 1.317 65 T HN 0.629 nan 8.240 nan 0.000 0.538 66 R N -0.662 119.612 120.500 -0.376 0.000 2.189 66 R HA -0.068 4.272 4.340 0.001 0.000 0.223 66 R C 1.369 177.574 176.300 -0.158 0.000 1.092 66 R CA 1.138 57.067 56.100 -0.285 0.000 0.989 66 R CB -0.346 29.758 30.300 -0.328 0.000 0.876 66 R HN 0.651 nan 8.270 nan 0.000 0.457 67 H N -1.060 117.973 119.070 -0.061 0.000 2.539 67 H HA 0.295 4.851 4.556 0.001 0.000 0.267 67 H C 1.011 176.310 175.328 -0.048 0.000 0.982 67 H CA 0.805 56.826 56.048 -0.046 0.000 1.146 67 H CB 0.461 30.201 29.762 -0.037 0.000 1.382 67 H HN 0.455 nan 8.280 nan 0.000 0.577 68 G N -0.364 108.445 108.800 0.015 0.000 2.331 68 G HA2 -0.122 3.838 3.960 0.001 0.000 0.479 68 G HA3 -0.122 3.838 3.960 0.001 0.000 0.479 68 G C -1.236 173.625 174.900 -0.065 0.000 1.262 68 G CA -0.434 44.658 45.100 -0.013 0.000 1.029 68 G HN 0.117 nan 8.290 nan 0.000 0.487 69 V N 0.437 120.295 119.914 -0.093 0.000 2.567 69 V HA 0.738 4.859 4.120 0.001 0.000 0.289 69 V C 0.410 176.389 176.094 -0.191 0.000 1.049 69 V CA 0.078 62.254 62.300 -0.208 0.000 0.969 69 V CB 1.296 32.962 31.823 -0.262 0.000 0.995 69 V HN 0.960 nan 8.190 nan 0.000 0.471 70 I N 2.992 123.411 120.570 -0.251 0.000 2.894 70 I HA 0.540 4.711 4.170 0.001 0.000 0.302 70 I C -0.815 175.172 176.117 -0.216 0.000 1.188 70 I CA -0.127 61.071 61.300 -0.170 0.000 1.014 70 I CB 2.556 40.501 38.000 -0.091 0.000 1.242 70 I HN 0.697 nan 8.210 nan 0.000 0.430 71 E N 3.446 123.569 120.200 -0.128 0.000 2.234 71 E HA 0.484 4.835 4.350 0.001 0.000 0.266 71 E C -1.213 175.367 176.600 -0.033 0.000 0.877 71 E CA -0.784 55.567 56.400 -0.081 0.000 0.758 71 E CB 1.820 31.504 29.700 -0.027 0.000 1.170 71 E HN 0.605 nan 8.360 nan 0.000 0.415 72 S N 2.236 117.925 115.700 -0.017 0.000 2.586 72 S HA 0.397 4.868 4.470 0.001 0.000 0.274 72 S C -0.131 174.472 174.600 0.006 0.000 1.281 72 S CA -0.816 57.380 58.200 -0.007 0.000 1.035 72 S CB 1.336 64.530 63.200 -0.009 0.000 0.962 72 S HN 0.447 nan 8.310 nan 0.000 0.512 73 E N 0.667 120.870 120.200 0.005 0.000 2.191 73 E HA 0.513 4.864 4.350 0.001 0.000 0.263 73 E C 0.302 176.906 176.600 0.007 0.000 0.881 73 E CA -0.729 55.676 56.400 0.009 0.000 0.757 73 E CB 1.703 31.409 29.700 0.009 0.000 1.147 73 E HN 0.856 nan 8.360 nan 0.000 0.414 74 G N 2.700 111.505 108.800 0.008 0.000 2.554 74 G HA2 -0.036 3.925 3.960 0.001 0.000 0.238 74 G HA3 -0.036 3.925 3.960 0.001 0.000 0.238 74 G C 0.207 175.111 174.900 0.006 0.000 1.259 74 G CA -0.227 44.877 45.100 0.006 0.000 0.843 74 G HN 0.452 nan 8.290 nan 0.000 0.582 75 K N 0.000 120.404 120.400 0.006 0.000 2.780 75 K HA 0.000 4.320 4.320 0.001 0.000 0.191 75 K CA 0.000 56.291 56.287 0.007 0.000 0.838 75 K CB 0.000 32.504 32.500 0.007 0.000 1.064 75 K HN 0.000 nan 8.250 nan 0.000 0.543