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_D 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 0.000 174.719 174.600 0.199 0.000 0.000 7 S CA 0.000 58.287 58.200 0.145 0.000 0.000 7 S CB 0.000 63.292 63.200 0.153 0.000 0.000 8 D N 1.353 121.880 120.400 0.211 0.000 2.378 8 D HA 0.476 5.117 4.640 0.001 0.000 0.238 8 D C -0.061 176.374 176.300 0.226 0.000 1.180 8 D CA 0.815 54.922 54.000 0.177 0.000 0.895 8 D CB 0.356 41.253 40.800 0.161 0.000 1.192 8 D HN 0.449 nan 8.370 nan 0.000 0.438 9 F N -1.797 118.165 119.950 0.021 0.000 2.629 9 F HA 0.646 5.174 4.527 0.001 0.000 0.316 9 F C -1.241 174.500 175.800 -0.097 0.000 1.081 9 F CA -1.086 56.864 58.000 -0.082 0.000 0.954 9 F CB 0.909 39.876 39.000 -0.055 0.000 1.337 9 F HN -0.006 nan 8.300 nan 0.000 0.474 10 V N 2.070 121.985 119.914 0.001 0.000 2.604 10 V HA 0.600 4.721 4.120 0.001 0.000 0.305 10 V C -0.641 175.518 176.094 0.109 0.000 1.043 10 V CA -0.941 61.326 62.300 -0.056 0.000 0.888 10 V CB 1.599 33.351 31.823 -0.118 0.000 0.995 10 V HN 0.786 nan 8.190 nan 0.000 0.429 11 V N 5.613 125.587 119.914 0.100 0.000 2.427 11 V HA 0.550 4.670 4.120 0.001 0.000 0.286 11 V C -0.351 175.786 176.094 0.072 0.000 1.034 11 V CA -0.308 62.069 62.300 0.128 0.000 0.893 11 V CB 1.518 33.437 31.823 0.160 0.000 0.982 11 V HN 0.709 nan 8.190 nan 0.000 0.452 12 I N 4.733 125.343 120.570 0.066 0.000 2.468 12 I HA 0.444 4.614 4.170 0.001 0.000 0.285 12 I C -0.257 175.902 176.117 0.070 0.000 1.039 12 I CA -0.345 60.990 61.300 0.058 0.000 1.074 12 I CB 1.685 39.702 38.000 0.029 0.000 1.228 12 I HN 0.482 nan 8.210 nan 0.000 0.436 13 K N 5.554 126.015 120.400 0.101 0.000 2.265 13 K HA 0.751 5.072 4.320 0.001 0.000 0.267 13 K C -0.412 176.232 176.600 0.073 0.000 0.994 13 K CA -0.550 55.788 56.287 0.084 0.000 0.860 13 K CB 1.419 33.976 32.500 0.095 0.000 1.099 13 K HN 0.727 nan 8.250 nan 0.000 0.448 14 A N 5.375 128.220 122.820 0.041 0.000 2.454 14 A HA 0.198 4.519 4.320 0.001 0.000 0.260 14 A C 0.632 178.233 177.584 0.027 0.000 1.106 14 A CA -0.258 51.797 52.037 0.031 0.000 0.780 14 A CB -0.017 18.992 19.000 0.016 0.000 1.044 14 A HN 0.943 nan 8.150 nan 0.000 0.498 15 L N 1.542 122.785 121.223 0.033 0.000 2.607 15 L HA 0.193 4.534 4.340 0.001 0.000 0.228 15 L C 0.867 177.745 176.870 0.013 0.000 1.123 15 L CA 0.361 55.216 54.840 0.025 0.000 0.890 15 L CB -0.408 41.676 42.059 0.042 0.000 1.103 15 L HN 0.958 nan 8.230 nan 0.000 0.468 16 E N -2.277 117.929 120.200 0.010 0.000 2.445 16 E HA 0.270 4.621 4.350 0.001 0.000 0.279 16 E C -1.512 175.089 176.600 0.001 0.000 1.018 16 E CA -0.989 55.413 56.400 0.004 0.000 0.816 16 E CB 1.053 30.755 29.700 0.003 0.000 1.356 16 E HN -0.230 nan 8.360 nan 0.000 0.462 17 D N -0.185 120.213 120.400 -0.003 0.000 2.372 17 D HA 0.350 4.990 4.640 0.001 0.000 0.243 17 D C 0.953 177.248 176.300 -0.009 0.000 1.121 17 D CA 1.635 55.632 54.000 -0.005 0.000 0.898 17 D CB 1.168 41.964 40.800 -0.006 0.000 1.202 17 D HN 0.856 nan 8.370 nan 0.000 0.428 18 G N 0.572 109.364 108.800 -0.012 0.000 2.143 18 G HA2 -0.262 3.699 3.960 0.001 0.000 0.249 18 G HA3 -0.262 3.699 3.960 0.001 0.000 0.249 18 G C 0.406 175.290 174.900 -0.026 0.000 0.981 18 G CA 0.069 45.156 45.100 -0.020 0.000 0.665 18 G HN 0.509 nan 8.290 nan 0.000 0.528 19 V N 0.636 120.540 119.914 -0.018 0.000 2.720 19 V HA 0.103 4.223 4.120 0.001 0.000 0.307 19 V C 0.919 176.992 176.094 -0.034 0.000 1.071 19 V CA 1.042 63.329 62.300 -0.020 0.000 1.199 19 V CB 1.122 32.941 31.823 -0.006 0.000 0.900 19 V HN 0.529 nan 8.190 nan 0.000 0.494 20 N N 3.554 122.224 118.700 -0.049 0.000 2.443 20 N HA 0.457 5.197 4.740 0.001 0.000 0.269 20 N C -1.161 174.307 175.510 -0.070 0.000 0.985 20 N CA -0.622 52.383 53.050 -0.075 0.000 0.921 20 N CB 1.577 39.999 38.487 -0.108 0.000 1.195 20 N HN 0.443 nan 8.380 nan 0.000 0.492 21 V N 5.587 125.467 119.914 -0.057 0.000 2.333 21 V HA 0.360 4.481 4.120 0.001 0.000 0.274 21 V C 0.136 176.198 176.094 -0.053 0.000 1.028 21 V CA -0.408 61.869 62.300 -0.038 0.000 0.851 21 V CB 0.646 32.464 31.823 -0.007 0.000 1.000 21 V HN 0.580 nan 8.190 nan 0.000 0.456 22 I N 4.313 124.846 120.570 -0.062 0.000 2.339 22 I HA 0.514 4.684 4.170 0.001 0.000 0.290 22 I C 0.949 177.058 176.117 -0.014 0.000 0.994 22 I CA -0.220 61.038 61.300 -0.069 0.000 1.191 22 I CB 1.615 39.541 38.000 -0.123 0.000 1.343 22 I HN 0.658 nan 8.210 nan 0.000 0.458 23 G N 7.377 116.150 108.800 -0.045 0.000 2.339 23 G HA2 0.601 4.562 3.960 0.001 0.000 0.287 23 G HA3 0.601 4.562 3.960 0.001 0.000 0.287 23 G C -0.545 174.326 174.900 -0.047 0.000 1.163 23 G CA -0.460 44.589 45.100 -0.086 0.000 0.872 23 G HN 0.444 nan 8.290 nan 0.000 0.464 24 L N 2.145 123.457 121.223 0.149 0.000 2.309 24 L HA 0.375 4.715 4.340 0.001 0.000 0.282 24 L C 1.010 178.074 176.870 0.323 0.000 1.036 24 L CA -1.003 53.971 54.840 0.223 0.000 0.806 24 L CB 1.850 44.012 42.059 0.172 0.000 1.220 24 L HN 0.652 nan 8.230 nan 0.000 0.429 25 T N -0.072 114.677 114.554 0.326 0.000 2.867 25 T HA 0.089 4.439 4.350 0.001 0.000 0.297 25 T C 0.261 175.043 174.700 0.137 0.000 0.989 25 T CA -0.514 61.732 62.100 0.243 0.000 1.159 25 T CB 0.564 69.520 68.868 0.147 0.000 0.928 25 T HN 0.591 nan 8.240 nan 0.000 0.538 26 R N 2.051 122.608 120.500 0.094 0.000 2.623 26 R HA 0.484 4.824 4.340 0.001 0.000 0.271 26 R C 0.877 177.181 176.300 0.007 0.000 1.043 26 R CA 1.164 57.285 56.100 0.035 0.000 1.083 26 R CB -0.391 29.900 30.300 -0.015 0.000 0.974 26 R HN 1.204 nan 8.270 nan 0.000 0.436 27 G N 1.034 109.835 108.800 0.001 0.000 2.331 27 G HA2 -0.012 3.949 3.960 0.001 0.000 0.479 27 G HA3 -0.012 3.949 3.960 0.001 0.000 0.479 27 G C 0.021 174.923 174.900 0.004 0.000 1.262 27 G CA -0.175 44.921 45.100 -0.007 0.000 1.029 27 G HN 0.708 nan 8.290 nan 0.000 0.487 28 A N -0.936 121.885 122.820 0.002 0.000 2.014 28 A HA 0.297 4.617 4.320 0.001 0.000 0.218 28 A C 0.823 178.415 177.584 0.013 0.000 1.163 28 A CA 2.192 54.232 52.037 0.005 0.000 0.652 28 A CB -0.254 18.747 19.000 0.002 0.000 0.808 28 A HN 0.610 nan 8.150 nan 0.000 0.449 29 D N -0.605 119.805 120.400 0.017 0.000 2.228 29 D HA 0.471 5.111 4.640 0.001 0.000 0.247 29 D C -0.932 175.393 176.300 0.041 0.000 0.995 29 D CA 0.137 54.152 54.000 0.026 0.000 0.903 29 D CB 1.519 42.332 40.800 0.022 0.000 1.205 29 D HN -0.047 nan 8.370 nan 0.000 0.459 30 T N 1.690 116.273 114.554 0.049 0.000 2.833 30 T HA 0.562 4.913 4.350 0.001 0.000 0.297 30 T C 0.105 174.854 174.700 0.082 0.000 1.015 30 T CA -0.860 61.282 62.100 0.070 0.000 0.963 30 T CB 1.180 70.087 68.868 0.064 0.000 0.955 30 T HN 0.441 nan 8.240 nan 0.000 0.449 31 R N 1.523 122.085 120.500 0.103 0.000 2.752 31 R HA 0.652 4.992 4.340 0.001 0.000 0.271 31 R C -1.196 175.206 176.300 0.169 0.000 1.026 31 R CA -1.153 55.019 56.100 0.119 0.000 0.901 31 R CB 0.876 31.207 30.300 0.052 0.000 1.243 31 R HN 0.442 nan 8.270 nan 0.000 0.463 32 F N 0.970 120.950 119.950 0.050 0.000 2.429 32 F HA 0.352 4.879 4.527 0.001 0.000 0.348 32 F C 0.738 176.582 175.800 0.074 0.000 1.109 32 F CA 0.015 58.027 58.000 0.019 0.000 1.232 32 F CB 0.688 39.665 39.000 -0.037 0.000 1.157 32 F HN 0.848 nan 8.300 nan 0.000 0.564 33 H N -0.764 118.313 119.070 0.013 0.000 2.885 33 H HA 0.333 4.890 4.556 0.001 0.000 0.260 33 H C -0.628 174.750 175.328 0.083 0.000 0.985 33 H CA 0.203 56.198 56.048 -0.088 0.000 1.210 33 H CB -0.100 29.673 29.762 0.020 0.000 1.466 33 H HN 0.766 nan 8.280 nan 0.000 0.493 34 H N 0.056 119.031 119.070 -0.159 0.000 3.029 34 H HA 0.491 5.048 4.556 0.001 0.000 0.358 34 H C -1.562 173.844 175.328 0.130 0.000 1.129 34 H CA -0.765 55.293 56.048 0.018 0.000 1.230 34 H CB 2.137 31.863 29.762 -0.059 0.000 1.827 34 H HN 0.195 nan 8.280 nan 0.000 0.530 35 S N 3.720 119.091 115.700 -0.548 0.000 2.530 35 S HA 0.385 4.856 4.470 0.001 0.000 0.322 35 S C -0.973 173.294 174.600 -0.555 0.000 1.085 35 S CA -0.688 57.266 58.200 -0.409 0.000 1.096 35 S CB 0.872 63.910 63.200 -0.270 0.000 0.988 35 S HN 0.626 nan 8.310 nan 0.000 0.466 36 E N 3.870 123.928 120.200 -0.237 0.000 2.114 36 E HA 0.371 4.722 4.350 0.001 0.000 0.266 36 E C -0.960 175.618 176.600 -0.036 0.000 0.896 36 E CA -0.376 56.001 56.400 -0.038 0.000 0.750 36 E CB 0.781 30.571 29.700 0.150 0.000 1.121 36 E HN 0.571 nan 8.360 nan 0.000 0.413 37 K N 3.703 124.083 120.400 -0.034 0.000 2.249 37 K HA 0.419 4.740 4.320 0.001 0.000 0.280 37 K C -0.493 176.104 176.600 -0.005 0.000 1.033 37 K CA -0.368 55.903 56.287 -0.028 0.000 0.946 37 K CB 0.836 33.317 32.500 -0.033 0.000 1.005 37 K HN 0.472 nan 8.250 nan 0.000 0.469 38 L N 2.773 123.992 121.223 -0.007 0.000 2.362 38 L HA 0.345 4.686 4.340 0.001 0.000 0.275 38 L C -0.355 176.514 176.870 -0.001 0.000 0.998 38 L CA -1.057 53.783 54.840 0.002 0.000 0.820 38 L CB 1.741 43.804 42.059 0.006 0.000 1.270 38 L HN 0.561 nan 8.230 nan 0.000 0.415 39 D N 1.811 122.212 120.400 0.001 0.000 2.387 39 D HA 0.129 4.769 4.640 0.001 0.000 0.251 39 D C -0.017 176.283 176.300 0.001 0.000 1.141 39 D CA -0.417 53.583 54.000 -0.001 0.000 0.987 39 D CB 1.196 41.995 40.800 -0.001 0.000 1.116 39 D HN 0.284 nan 8.370 nan 0.000 0.491 40 K N -0.024 120.376 120.400 -0.000 0.000 2.472 40 K HA 0.163 4.484 4.320 0.001 0.000 0.280 40 K C 0.880 177.479 176.600 -0.002 0.000 1.028 40 K CA 0.879 57.166 56.287 0.000 0.000 1.045 40 K CB -0.049 32.450 32.500 -0.002 0.000 0.902 40 K HN 0.604 nan 8.250 nan 0.000 0.478 41 G N 2.946 111.745 108.800 -0.001 0.000 2.217 41 G HA2 -0.261 3.700 3.960 0.001 0.000 0.246 41 G HA3 -0.261 3.700 3.960 0.001 0.000 0.246 41 G C -0.216 174.684 174.900 -0.001 0.000 0.990 41 G CA 0.150 45.247 45.100 -0.005 0.000 0.627 41 G HN 0.678 nan 8.290 nan 0.000 0.522 42 E N -0.078 120.125 120.200 0.004 0.000 2.366 42 E HA 0.506 4.856 4.350 0.001 0.000 0.266 42 E C -0.262 176.346 176.600 0.014 0.000 1.051 42 E CA -0.283 56.121 56.400 0.007 0.000 0.884 42 E CB 2.002 31.707 29.700 0.007 0.000 1.006 42 E HN 0.127 nan 8.360 nan 0.000 0.417 43 V N 3.656 123.579 119.914 0.014 0.000 2.540 43 V HA 0.307 4.427 4.120 0.001 0.000 0.302 43 V C -0.829 175.276 176.094 0.020 0.000 1.035 43 V CA -0.793 61.521 62.300 0.023 0.000 0.873 43 V CB 1.580 33.417 31.823 0.024 0.000 0.992 43 V HN 0.425 nan 8.190 nan 0.000 0.428 44 L N 6.452 127.691 121.223 0.026 0.000 2.341 44 L HA 0.723 5.064 4.340 0.001 0.000 0.278 44 L C -0.893 175.994 176.870 0.029 0.000 1.005 44 L CA 0.028 54.880 54.840 0.020 0.000 0.818 44 L CB 1.593 43.665 42.059 0.021 0.000 1.259 44 L HN 0.577 nan 8.230 nan 0.000 0.418 45 I N 5.516 126.093 120.570 0.012 0.000 2.390 45 I HA 0.700 4.870 4.170 0.001 0.000 0.283 45 I C -0.240 175.878 176.117 0.002 0.000 1.016 45 I CA -0.108 61.207 61.300 0.024 0.000 1.151 45 I CB 1.542 39.508 38.000 -0.055 0.000 1.293 45 I HN 0.697 nan 8.210 nan 0.000 0.458 46 A N 5.832 128.672 122.820 0.034 0.000 2.343 46 A HA 0.722 5.042 4.320 0.001 0.000 0.316 46 A C -0.564 177.003 177.584 -0.030 0.000 1.104 46 A CA -0.612 51.416 52.037 -0.017 0.000 0.768 46 A CB 1.081 20.053 19.000 -0.046 0.000 1.213 46 A HN 0.640 nan 8.150 nan 0.000 0.456 47 Q N 0.612 120.400 119.800 -0.020 0.000 2.260 47 Q HA 0.462 4.803 4.340 0.001 0.000 0.238 47 Q C -1.127 174.798 176.000 -0.125 0.000 0.948 47 Q CA -0.278 55.524 55.803 -0.001 0.000 0.895 47 Q CB 1.047 29.831 28.738 0.076 0.000 1.218 47 Q HN 0.658 nan 8.270 nan 0.000 0.470 48 F N 0.781 120.792 119.950 0.101 0.000 2.459 48 F HA 0.210 4.737 4.527 0.001 0.000 0.346 48 F C 1.070 176.917 175.800 0.078 0.000 1.128 48 F CA 0.179 58.229 58.000 0.083 0.000 1.268 48 F CB 0.895 39.929 39.000 0.057 0.000 1.161 48 F HN 0.514 nan 8.300 nan 0.000 0.583 49 T N -2.291 112.427 114.554 0.273 0.000 2.681 49 T HA 0.242 4.592 4.350 0.001 0.000 0.296 49 T C 0.668 175.431 174.700 0.106 0.000 1.157 49 T CA -0.712 61.488 62.100 0.167 0.000 1.025 49 T CB 1.306 70.273 68.868 0.166 0.000 1.441 49 T HN 0.645 nan 8.240 nan 0.000 0.504 50 E N -0.301 119.924 120.200 0.042 0.000 2.160 50 E HA -0.241 4.110 4.350 0.001 0.000 0.195 50 E C 1.289 177.712 176.600 -0.295 0.000 0.991 50 E CA 1.683 58.007 56.400 -0.127 0.000 0.810 50 E CB -0.172 29.426 29.700 -0.170 0.000 0.742 50 E HN 0.750 nan 8.360 nan 0.000 0.466 51 H N -1.446 117.623 119.070 -0.000 0.000 2.582 51 H HA 0.192 4.749 4.556 0.001 0.000 0.269 51 H C -0.226 175.114 175.328 0.019 0.000 0.962 51 H CA 0.869 56.870 56.048 -0.080 0.000 1.230 51 H CB 0.986 30.614 29.762 -0.224 0.000 1.445 51 H HN -0.098 nan 8.280 nan 0.000 0.528 52 T N 0.039 114.738 114.554 0.243 0.000 2.809 52 T HA 0.223 4.574 4.350 0.001 0.000 0.296 52 T C 0.490 175.405 174.700 0.359 0.000 1.015 52 T CA -0.404 61.913 62.100 0.361 0.000 0.954 52 T CB 1.285 70.387 68.868 0.391 0.000 0.950 52 T HN 0.284 nan 8.240 nan 0.000 0.450 53 S N 0.934 116.814 115.700 0.299 0.000 2.603 53 S HA 0.649 5.120 4.470 0.001 0.000 0.232 53 S C 0.418 175.138 174.600 0.201 0.000 1.016 53 S CA -0.389 57.933 58.200 0.203 0.000 0.976 53 S CB 0.511 63.744 63.200 0.056 0.000 0.921 53 S HN 0.876 nan 8.310 nan 0.000 0.516 54 A N 0.920 123.952 122.820 0.353 0.000 2.540 54 A HA 0.751 5.072 4.320 0.001 0.000 0.297 54 A C -1.358 176.403 177.584 0.296 0.000 1.056 54 A CA -0.670 51.573 52.037 0.343 0.000 0.700 54 A CB 0.964 20.064 19.000 0.168 0.000 1.280 54 A HN 0.373 nan 8.150 nan 0.000 0.398 55 I N 1.382 122.113 120.570 0.267 0.000 2.465 55 I HA 0.489 4.659 4.170 0.001 0.000 0.291 55 I C -0.142 176.023 176.117 0.079 0.000 1.014 55 I CA -0.535 60.831 61.300 0.111 0.000 1.093 55 I CB 2.303 40.302 38.000 -0.003 0.000 1.267 55 I HN 0.700 nan 8.210 nan 0.000 0.431 56 K N 5.303 125.725 120.400 0.037 0.000 2.270 56 K HA 0.725 5.046 4.320 0.001 0.000 0.255 56 K C -1.618 174.975 176.600 -0.013 0.000 0.936 56 K CA -0.555 55.740 56.287 0.014 0.000 0.809 56 K CB 1.983 34.486 32.500 0.005 0.000 1.131 56 K HN 0.388 nan 8.250 nan 0.000 0.427 57 V N 4.605 124.511 119.914 -0.013 0.000 2.417 57 V HA 0.495 4.615 4.120 0.001 0.000 0.291 57 V C -0.345 175.732 176.094 -0.027 0.000 1.024 57 V CA -0.833 61.454 62.300 -0.022 0.000 0.861 57 V CB 1.448 33.264 31.823 -0.012 0.000 0.985 57 V HN 0.766 nan 8.190 nan 0.000 0.436 58 R N 2.655 123.131 120.500 -0.040 0.000 2.562 58 R HA 0.778 5.119 4.340 0.001 0.000 0.298 58 R C 0.258 176.539 176.300 -0.031 0.000 0.961 58 R CA -0.011 56.065 56.100 -0.040 0.000 0.881 58 R CB 2.031 32.295 30.300 -0.061 0.000 1.159 58 R HN 1.136 nan 8.270 nan 0.000 0.450 59 G N 1.826 110.613 108.800 -0.022 0.000 2.603 59 G HA2 -0.190 3.771 3.960 0.001 0.000 0.686 59 G HA3 -0.190 3.771 3.960 0.001 0.000 0.686 59 G C -1.266 173.632 174.900 -0.002 0.000 1.286 59 G CA -0.922 44.169 45.100 -0.014 0.000 0.871 59 G HN 0.496 nan 8.290 nan 0.000 0.568 60 K N 0.317 120.720 120.400 0.005 0.000 2.316 60 K HA 0.641 4.962 4.320 0.001 0.000 0.289 60 K C 0.181 176.800 176.600 0.032 0.000 1.070 60 K CA 0.302 56.600 56.287 0.018 0.000 0.928 60 K CB 0.395 32.906 32.500 0.019 0.000 1.039 60 K HN 1.566 nan 8.250 nan 0.000 0.480 61 A N 4.269 127.116 122.820 0.045 0.000 2.574 61 A HA 0.298 4.618 4.320 0.001 0.000 0.297 61 A C -2.168 175.482 177.584 0.110 0.000 1.062 61 A CA -0.722 51.358 52.037 0.071 0.000 0.686 61 A CB 0.813 19.839 19.000 0.043 0.000 1.285 61 A HN 0.733 nan 8.150 nan 0.000 0.403 62 Y N 1.660 121.961 120.300 0.002 0.000 2.341 62 Y HA 0.676 5.226 4.550 0.000 0.000 0.340 62 Y C -0.550 175.354 175.900 0.006 0.000 0.997 62 Y CA -0.240 57.863 58.100 0.005 0.000 1.149 62 Y CB 0.733 39.197 38.460 0.006 0.000 1.171 62 Y HN 0.515 nan 8.280 nan 0.000 0.494 63 I N 6.231 126.693 120.570 -0.180 0.000 2.406 63 I HA 0.326 4.496 4.170 0.001 0.000 0.290 63 I C -0.958 175.063 176.117 -0.159 0.000 0.999 63 I CA -0.705 60.535 61.300 -0.100 0.000 1.124 63 I CB 1.841 39.795 38.000 -0.077 0.000 1.289 63 I HN 0.503 nan 8.210 nan 0.000 0.441 64 Q N 4.655 124.422 119.800 -0.056 0.000 2.316 64 Q HA 0.618 4.958 4.340 0.001 0.000 0.264 64 Q C -0.395 175.547 176.000 -0.098 0.000 0.987 64 Q CA -0.768 54.997 55.803 -0.062 0.000 0.852 64 Q CB 2.577 31.325 28.738 0.017 0.000 1.287 64 Q HN 0.762 nan 8.270 nan 0.000 0.448 65 T N -2.356 112.114 114.554 -0.139 0.000 2.831 65 T HA 0.373 4.723 4.350 0.001 0.000 0.287 65 T C 0.579 175.128 174.700 -0.252 0.000 1.070 65 T CA -0.934 61.029 62.100 -0.229 0.000 1.010 65 T CB 1.516 70.249 68.868 -0.224 0.000 1.264 65 T HN 0.650 nan 8.240 nan 0.000 0.532 66 R N -0.592 119.687 120.500 -0.368 0.000 2.200 66 R HA -0.100 4.240 4.340 0.001 0.000 0.234 66 R C 1.171 177.372 176.300 -0.165 0.000 1.127 66 R CA 1.282 57.212 56.100 -0.284 0.000 0.989 66 R CB -0.350 29.762 30.300 -0.314 0.000 0.869 66 R HN 0.653 nan 8.270 nan 0.000 0.459 67 H N -1.135 117.901 119.070 -0.057 0.000 2.533 67 H HA 0.298 4.854 4.556 0.001 0.000 0.271 67 H C 1.038 176.339 175.328 -0.044 0.000 1.000 67 H CA 0.775 56.797 56.048 -0.042 0.000 1.149 67 H CB 0.445 30.187 29.762 -0.033 0.000 1.375 67 H HN 0.454 nan 8.280 nan 0.000 0.582 68 G N -0.241 108.570 108.800 0.018 0.000 2.352 68 G HA2 -0.134 3.826 3.960 0.001 0.000 0.324 68 G HA3 -0.134 3.826 3.960 0.001 0.000 0.324 68 G C -1.199 173.667 174.900 -0.056 0.000 1.249 68 G CA -0.407 44.688 45.100 -0.007 0.000 1.053 68 G HN 0.131 nan 8.290 nan 0.000 0.492 69 V N 0.405 120.267 119.914 -0.086 0.000 2.644 69 V HA 0.798 4.918 4.120 0.001 0.000 0.295 69 V C 0.381 176.363 176.094 -0.188 0.000 1.053 69 V CA 0.048 62.225 62.300 -0.204 0.000 0.987 69 V CB 1.440 33.100 31.823 -0.272 0.000 1.006 69 V HN 1.004 nan 8.190 nan 0.000 0.472 70 I N 2.375 122.796 120.570 -0.247 0.000 2.913 70 I HA 0.509 4.680 4.170 0.001 0.000 0.302 70 I C -0.930 175.063 176.117 -0.206 0.000 1.246 70 I CA -0.096 61.102 61.300 -0.169 0.000 1.010 70 I CB 2.494 40.442 38.000 -0.088 0.000 1.259 70 I HN 0.683 nan 8.210 nan 0.000 0.434 71 E N 3.869 123.994 120.200 -0.126 0.000 2.199 71 E HA 0.487 4.837 4.350 0.001 0.000 0.265 71 E C -1.144 175.436 176.600 -0.033 0.000 0.882 71 E CA -0.750 55.601 56.400 -0.081 0.000 0.759 71 E CB 1.814 31.496 29.700 -0.031 0.000 1.148 71 E HN 0.613 nan 8.360 nan 0.000 0.412 72 S N 2.380 118.071 115.700 -0.015 0.000 2.632 72 S HA 0.492 4.962 4.470 0.001 0.000 0.271 72 S C -0.152 174.450 174.600 0.004 0.000 1.260 72 S CA -0.861 57.334 58.200 -0.007 0.000 1.010 72 S CB 1.428 64.624 63.200 -0.007 0.000 0.965 72 S HN 0.437 nan 8.310 nan 0.000 0.534 73 E N -0.058 120.142 120.200 0.000 0.000 2.246 73 E HA 0.539 4.889 4.350 0.001 0.000 0.266 73 E C -0.108 176.491 176.600 -0.002 0.000 0.880 73 E CA -0.594 55.808 56.400 0.003 0.000 0.762 73 E CB 1.857 31.559 29.700 0.004 0.000 1.180 73 E HN 0.849 nan 8.360 nan 0.000 0.416 74 G N 2.986 111.785 108.800 -0.002 0.000 2.442 74 G HA2 0.187 4.147 3.960 0.001 0.000 0.249 74 G HA3 0.187 4.147 3.960 0.001 0.000 0.249 74 G C -0.297 174.597 174.900 -0.009 0.000 1.263 74 G CA -0.365 44.730 45.100 -0.008 0.000 0.846 74 G HN 0.521 nan 8.290 nan 0.000 0.555 75 K N 0.000 120.392 120.400 -0.013 0.000 2.780 75 K HA 0.000 4.321 4.320 0.001 0.000 0.191 75 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 75 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 75 K HN 0.000 nan 8.250 nan 0.000 0.543