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_A 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 0.000 174.715 174.600 0.192 0.000 0.000 7 S CA 0.000 58.288 58.200 0.146 0.000 0.000 7 S CB 0.000 63.305 63.200 0.175 0.000 0.000 8 D N 1.030 121.553 120.400 0.205 0.000 2.357 8 D HA 0.557 5.197 4.640 0.001 0.000 0.242 8 D C -0.450 175.985 176.300 0.226 0.000 1.153 8 D CA 0.491 54.590 54.000 0.165 0.000 0.918 8 D CB 0.510 41.405 40.800 0.159 0.000 1.181 8 D HN 0.370 nan 8.370 nan 0.000 0.435 9 F N -1.368 118.595 119.950 0.022 0.000 2.620 9 F HA 0.666 5.194 4.527 0.001 0.000 0.320 9 F C -1.224 174.515 175.800 -0.102 0.000 1.069 9 F CA -1.071 56.878 58.000 -0.085 0.000 0.953 9 F CB 0.861 39.824 39.000 -0.062 0.000 1.322 9 F HN 0.002 nan 8.300 nan 0.000 0.479 10 V N 2.278 122.200 119.914 0.014 0.000 2.604 10 V HA 0.579 4.700 4.120 0.001 0.000 0.305 10 V C -0.649 175.512 176.094 0.111 0.000 1.043 10 V CA -0.916 61.357 62.300 -0.045 0.000 0.888 10 V CB 1.727 33.473 31.823 -0.127 0.000 0.995 10 V HN 0.780 nan 8.190 nan 0.000 0.429 11 V N 5.817 125.788 119.914 0.095 0.000 2.427 11 V HA 0.555 4.675 4.120 0.001 0.000 0.286 11 V C -0.458 175.672 176.094 0.059 0.000 1.034 11 V CA -0.344 62.028 62.300 0.119 0.000 0.893 11 V CB 1.503 33.419 31.823 0.154 0.000 0.982 11 V HN 0.689 nan 8.190 nan 0.000 0.452 12 I N 4.624 125.225 120.570 0.052 0.000 2.478 12 I HA 0.453 4.623 4.170 0.001 0.000 0.287 12 I C -0.280 175.872 176.117 0.057 0.000 1.042 12 I CA -0.300 61.025 61.300 0.042 0.000 1.067 12 I CB 1.813 39.819 38.000 0.009 0.000 1.233 12 I HN 0.479 nan 8.210 nan 0.000 0.431 13 K N 5.369 125.824 120.400 0.092 0.000 2.339 13 K HA 0.784 5.105 4.320 0.001 0.000 0.264 13 K C -0.444 176.195 176.600 0.066 0.000 0.986 13 K CA -0.592 55.742 56.287 0.078 0.000 0.866 13 K CB 1.314 33.870 32.500 0.093 0.000 1.103 13 K HN 0.752 nan 8.250 nan 0.000 0.441 14 A N 5.353 128.193 122.820 0.033 0.000 2.492 14 A HA 0.157 4.478 4.320 0.001 0.000 0.254 14 A C 0.651 178.248 177.584 0.021 0.000 1.091 14 A CA -0.127 51.923 52.037 0.022 0.000 0.768 14 A CB -0.044 18.960 19.000 0.006 0.000 1.028 14 A HN 0.950 nan 8.150 nan 0.000 0.498 15 L N 1.543 122.782 121.223 0.027 0.000 2.607 15 L HA 0.191 4.531 4.340 0.001 0.000 0.228 15 L C 0.877 177.752 176.870 0.009 0.000 1.123 15 L CA 0.365 55.217 54.840 0.019 0.000 0.890 15 L CB -0.379 41.702 42.059 0.037 0.000 1.103 15 L HN 0.965 nan 8.230 nan 0.000 0.468 16 E N -2.103 118.101 120.200 0.007 0.000 2.445 16 E HA 0.281 4.632 4.350 0.001 0.000 0.279 16 E C -1.474 175.125 176.600 -0.002 0.000 1.018 16 E CA -0.974 55.427 56.400 0.002 0.000 0.816 16 E CB 1.168 30.869 29.700 0.003 0.000 1.356 16 E HN -0.238 nan 8.360 nan 0.000 0.462 17 D N -0.258 120.139 120.400 -0.004 0.000 2.362 17 D HA 0.348 4.989 4.640 0.001 0.000 0.242 17 D C 0.960 177.255 176.300 -0.010 0.000 1.132 17 D CA 1.673 55.669 54.000 -0.007 0.000 0.907 17 D CB 1.077 41.873 40.800 -0.007 0.000 1.195 17 D HN 0.841 nan 8.370 nan 0.000 0.429 18 G N 0.227 109.019 108.800 -0.014 0.000 2.143 18 G HA2 -0.248 3.712 3.960 0.001 0.000 0.249 18 G HA3 -0.248 3.712 3.960 0.001 0.000 0.249 18 G C 0.343 175.227 174.900 -0.026 0.000 0.981 18 G CA 0.150 45.239 45.100 -0.020 0.000 0.665 18 G HN 0.480 nan 8.290 nan 0.000 0.528 19 V N 0.513 120.413 119.914 -0.023 0.000 2.673 19 V HA 0.244 4.364 4.120 0.001 0.000 0.303 19 V C 0.666 176.730 176.094 -0.050 0.000 1.046 19 V CA 0.509 62.791 62.300 -0.030 0.000 1.126 19 V CB 0.885 32.697 31.823 -0.019 0.000 0.934 19 V HN 0.496 nan 8.190 nan 0.000 0.487 20 N N 2.956 121.615 118.700 -0.069 0.000 2.417 20 N HA 0.529 5.270 4.740 0.001 0.000 0.274 20 N C -1.132 174.304 175.510 -0.124 0.000 0.987 20 N CA -0.597 52.388 53.050 -0.107 0.000 0.912 20 N CB 2.073 40.481 38.487 -0.132 0.000 1.177 20 N HN 0.413 nan 8.380 nan 0.000 0.490 21 V N 3.611 123.449 119.914 -0.126 0.000 2.333 21 V HA 0.381 4.502 4.120 0.001 0.000 0.274 21 V C -0.051 175.932 176.094 -0.185 0.000 1.028 21 V CA -0.543 61.681 62.300 -0.126 0.000 0.851 21 V CB 0.276 32.055 31.823 -0.075 0.000 1.000 21 V HN 0.614 nan 8.190 nan 0.000 0.456 22 I N 4.053 124.471 120.570 -0.253 0.000 2.354 22 I HA 0.549 4.719 4.170 0.001 0.000 0.292 22 I C 0.927 176.874 176.117 -0.283 0.000 0.989 22 I CA -0.303 60.767 61.300 -0.384 0.000 1.188 22 I CB 1.735 39.305 38.000 -0.716 0.000 1.342 22 I HN 0.667 nan 8.210 nan 0.000 0.457 23 G N 6.715 115.339 108.800 -0.293 0.000 2.338 23 G HA2 0.581 4.541 3.960 0.001 0.000 0.298 23 G HA3 0.581 4.541 3.960 0.001 0.000 0.298 23 G C -0.788 174.009 174.900 -0.171 0.000 1.140 23 G CA -0.339 44.613 45.100 -0.246 0.000 0.860 23 G HN 0.278 nan 8.290 nan 0.000 0.470 24 L N 1.580 122.880 121.223 0.128 0.000 2.334 24 L HA 0.449 4.790 4.340 0.001 0.000 0.275 24 L C 1.157 178.249 176.870 0.369 0.000 1.036 24 L CA -0.601 54.406 54.840 0.278 0.000 0.807 24 L CB 1.798 44.018 42.059 0.268 0.000 1.231 24 L HN 0.644 nan 8.230 nan 0.000 0.438 25 T N -0.390 114.380 114.554 0.360 0.000 2.901 25 T HA 0.297 4.648 4.350 0.001 0.000 0.301 25 T C 0.288 175.089 174.700 0.169 0.000 1.012 25 T CA -0.730 61.542 62.100 0.286 0.000 1.135 25 T CB 0.483 69.473 68.868 0.204 0.000 0.936 25 T HN 0.550 nan 8.240 nan 0.000 0.539 26 R N 1.719 122.291 120.500 0.121 0.000 2.537 26 R HA 0.500 4.840 4.340 0.001 0.000 0.280 26 R C 0.638 176.955 176.300 0.029 0.000 1.058 26 R CA 0.933 57.067 56.100 0.056 0.000 1.057 26 R CB -0.410 29.896 30.300 0.011 0.000 0.973 26 R HN 1.160 nan 8.270 nan 0.000 0.438 27 G N 1.274 110.087 108.800 0.021 0.000 2.359 27 G HA2 0.071 4.032 3.960 0.001 0.000 0.303 27 G HA3 0.071 4.032 3.960 0.001 0.000 0.303 27 G C -0.052 174.858 174.900 0.017 0.000 1.293 27 G CA -0.245 44.862 45.100 0.012 0.000 0.964 27 G HN 0.649 nan 8.290 nan 0.000 0.531 28 A N -0.946 121.881 122.820 0.012 0.000 1.972 28 A HA 0.229 4.549 4.320 0.001 0.000 0.219 28 A C 0.887 178.480 177.584 0.016 0.000 1.169 28 A CA 2.183 54.226 52.037 0.011 0.000 0.635 28 A CB -0.304 18.700 19.000 0.007 0.000 0.810 28 A HN 0.594 nan 8.150 nan 0.000 0.446 29 D N -0.408 120.005 120.400 0.022 0.000 2.193 29 D HA 0.462 5.103 4.640 0.001 0.000 0.249 29 D C -0.789 175.536 176.300 0.041 0.000 1.034 29 D CA 0.325 54.340 54.000 0.025 0.000 0.902 29 D CB 1.393 42.208 40.800 0.025 0.000 1.182 29 D HN -0.010 nan 8.370 nan 0.000 0.436 30 T N 1.966 116.542 114.554 0.037 0.000 2.833 30 T HA 0.534 4.885 4.350 0.001 0.000 0.297 30 T C 0.053 174.774 174.700 0.036 0.000 1.015 30 T CA -0.869 61.265 62.100 0.058 0.000 0.963 30 T CB 1.042 69.941 68.868 0.053 0.000 0.955 30 T HN 0.395 nan 8.240 nan 0.000 0.449 31 R N 1.160 121.708 120.500 0.080 0.000 2.799 31 R HA 0.688 5.029 4.340 0.001 0.000 0.270 31 R C -1.461 174.959 176.300 0.200 0.000 1.010 31 R CA -1.024 55.094 56.100 0.031 0.000 0.916 31 R CB 0.811 31.126 30.300 0.026 0.000 1.228 31 R HN 0.172 nan 8.270 nan 0.000 0.469 32 F N 2.323 122.302 119.950 0.048 0.000 2.495 32 F HA 0.185 4.713 4.527 0.001 0.000 0.365 32 F C 1.376 177.205 175.800 0.047 0.000 1.090 32 F CA -0.508 57.496 58.000 0.006 0.000 1.235 32 F CB 0.608 39.592 39.000 -0.027 0.000 1.119 32 F HN 0.813 nan 8.300 nan 0.000 0.562 33 H N -0.876 118.345 119.070 0.252 0.000 2.729 33 H HA 0.254 4.811 4.556 0.001 0.000 0.263 33 H C -0.245 175.209 175.328 0.209 0.000 0.961 33 H CA 0.184 56.345 56.048 0.189 0.000 1.217 33 H CB 0.285 30.141 29.762 0.156 0.000 1.447 33 H HN 0.571 nan 8.280 nan 0.000 0.496 34 H N -0.196 118.693 119.070 -0.302 0.000 3.085 34 H HA 0.491 5.048 4.556 0.001 0.000 0.356 34 H C -1.645 173.560 175.328 -0.204 0.000 1.178 34 H CA -0.759 55.195 56.048 -0.156 0.000 1.214 34 H CB 2.149 31.863 29.762 -0.080 0.000 1.881 34 H HN 0.161 nan 8.280 nan 0.000 0.538 35 S N 3.486 118.715 115.700 -0.784 0.000 2.707 35 S HA 0.324 4.794 4.470 0.001 0.000 0.312 35 S C -1.085 173.121 174.600 -0.656 0.000 1.116 35 S CA -0.723 57.134 58.200 -0.571 0.000 1.078 35 S CB 0.783 63.780 63.200 -0.340 0.000 0.997 35 S HN 0.639 nan 8.310 nan 0.000 0.477 36 E N 3.549 123.532 120.200 -0.361 0.000 2.146 36 E HA 0.294 4.645 4.350 0.001 0.000 0.282 36 E C -0.532 176.007 176.600 -0.102 0.000 0.989 36 E CA -0.423 55.899 56.400 -0.130 0.000 0.799 36 E CB 0.790 30.535 29.700 0.075 0.000 1.088 36 E HN 0.543 nan 8.360 nan 0.000 0.397 37 K N 5.942 126.295 120.400 -0.078 0.000 2.211 37 K HA 0.291 4.611 4.320 0.001 0.000 0.275 37 K C -1.064 175.518 176.600 -0.030 0.000 1.024 37 K CA -0.489 55.763 56.287 -0.058 0.000 0.887 37 K CB 0.474 32.941 32.500 -0.055 0.000 1.084 37 K HN 0.603 nan 8.250 nan 0.000 0.463 38 L N 4.168 125.374 121.223 -0.027 0.000 2.313 38 L HA 0.321 4.662 4.340 0.001 0.000 0.283 38 L C -0.123 176.739 176.870 -0.013 0.000 1.013 38 L CA -0.960 53.871 54.840 -0.015 0.000 0.816 38 L CB 1.716 43.768 42.059 -0.012 0.000 1.236 38 L HN 0.637 nan 8.230 nan 0.000 0.419 39 D N 2.208 122.602 120.400 -0.009 0.000 2.388 39 D HA 0.134 4.774 4.640 0.001 0.000 0.254 39 D C -0.031 176.266 176.300 -0.006 0.000 1.111 39 D CA -0.496 53.499 54.000 -0.008 0.000 0.993 39 D CB 1.383 42.178 40.800 -0.007 0.000 1.118 39 D HN 0.289 nan 8.370 nan 0.000 0.502 40 K N -0.024 120.373 120.400 -0.005 0.000 2.472 40 K HA 0.137 4.458 4.320 0.001 0.000 0.280 40 K C 0.896 177.492 176.600 -0.006 0.000 1.028 40 K CA 0.879 57.163 56.287 -0.005 0.000 1.045 40 K CB 0.003 32.500 32.500 -0.005 0.000 0.902 40 K HN 0.622 nan 8.250 nan 0.000 0.478 41 G N 2.951 111.747 108.800 -0.006 0.000 2.253 41 G HA2 -0.272 3.688 3.960 0.001 0.000 0.251 41 G HA3 -0.272 3.688 3.960 0.001 0.000 0.251 41 G C -0.170 174.726 174.900 -0.006 0.000 0.998 41 G CA 0.243 45.337 45.100 -0.010 0.000 0.621 41 G HN 0.694 nan 8.290 nan 0.000 0.524 42 E N -0.103 120.095 120.200 -0.002 0.000 2.390 42 E HA 0.488 4.839 4.350 0.001 0.000 0.261 42 E C -0.221 176.382 176.600 0.005 0.000 1.076 42 E CA -0.130 56.269 56.400 -0.001 0.000 0.905 42 E CB 1.847 31.546 29.700 -0.002 0.000 0.984 42 E HN 0.154 nan 8.360 nan 0.000 0.427 43 V N 3.266 123.183 119.914 0.005 0.000 2.588 43 V HA 0.308 4.428 4.120 0.001 0.000 0.304 43 V C -0.875 175.223 176.094 0.007 0.000 1.042 43 V CA -0.817 61.491 62.300 0.014 0.000 0.877 43 V CB 1.614 33.447 31.823 0.017 0.000 0.996 43 V HN 0.412 nan 8.190 nan 0.000 0.425 44 L N 6.338 127.567 121.223 0.011 0.000 2.341 44 L HA 0.720 5.061 4.340 0.001 0.000 0.278 44 L C -0.880 175.996 176.870 0.009 0.000 1.005 44 L CA 0.028 54.869 54.840 0.002 0.000 0.818 44 L CB 1.558 43.617 42.059 -0.001 0.000 1.259 44 L HN 0.581 nan 8.230 nan 0.000 0.418 45 I N 5.444 126.009 120.570 -0.009 0.000 2.390 45 I HA 0.710 4.880 4.170 0.001 0.000 0.283 45 I C -0.206 175.895 176.117 -0.027 0.000 1.016 45 I CA -0.173 61.126 61.300 -0.001 0.000 1.151 45 I CB 1.580 39.527 38.000 -0.087 0.000 1.293 45 I HN 0.711 nan 8.210 nan 0.000 0.458 46 A N 5.965 128.791 122.820 0.011 0.000 2.355 46 A HA 0.715 5.036 4.320 0.001 0.000 0.317 46 A C -0.589 176.970 177.584 -0.042 0.000 1.094 46 A CA -0.617 51.398 52.037 -0.037 0.000 0.764 46 A CB 1.162 20.120 19.000 -0.069 0.000 1.230 46 A HN 0.655 nan 8.150 nan 0.000 0.448 47 Q N 0.456 120.233 119.800 -0.038 0.000 2.221 47 Q HA 0.473 4.813 4.340 0.001 0.000 0.242 47 Q C -1.218 174.694 176.000 -0.147 0.000 0.940 47 Q CA -0.305 55.492 55.803 -0.011 0.000 0.896 47 Q CB 1.105 29.881 28.738 0.063 0.000 1.226 47 Q HN 0.651 nan 8.270 nan 0.000 0.463 48 F N 0.789 120.794 119.950 0.091 0.000 2.418 48 F HA 0.242 4.769 4.527 0.001 0.000 0.341 48 F C 0.999 176.839 175.800 0.067 0.000 1.120 48 F CA 0.084 58.127 58.000 0.073 0.000 1.232 48 F CB 1.066 40.095 39.000 0.049 0.000 1.175 48 F HN 0.490 nan 8.300 nan 0.000 0.569 49 T N -2.048 112.659 114.554 0.256 0.000 2.696 49 T HA 0.255 4.606 4.350 0.001 0.000 0.291 49 T C 0.691 175.441 174.700 0.083 0.000 1.095 49 T CA -0.719 61.471 62.100 0.150 0.000 1.026 49 T CB 1.381 70.336 68.868 0.144 0.000 1.390 49 T HN 0.652 nan 8.240 nan 0.000 0.513 50 E N -0.263 119.945 120.200 0.012 0.000 2.118 50 E HA -0.238 4.112 4.350 0.001 0.000 0.195 50 E C 1.290 177.688 176.600 -0.335 0.000 0.992 50 E CA 1.645 57.945 56.400 -0.166 0.000 0.804 50 E CB -0.212 29.361 29.700 -0.212 0.000 0.741 50 E HN 0.768 nan 8.360 nan 0.000 0.458 51 H N -1.317 117.750 119.070 -0.004 0.000 2.562 51 H HA 0.192 4.749 4.556 0.001 0.000 0.267 51 H C -0.255 175.076 175.328 0.004 0.000 0.959 51 H CA 0.940 56.945 56.048 -0.073 0.000 1.204 51 H CB 0.894 30.526 29.762 -0.217 0.000 1.430 51 H HN -0.099 nan 8.280 nan 0.000 0.545 52 T N -0.199 114.480 114.554 0.208 0.000 2.864 52 T HA 0.185 4.536 4.350 0.001 0.000 0.299 52 T C 0.519 175.430 174.700 0.351 0.000 1.011 52 T CA -0.435 61.864 62.100 0.332 0.000 0.975 52 T CB 1.325 70.417 68.868 0.373 0.000 0.962 52 T HN 0.291 nan 8.240 nan 0.000 0.448 53 S N 1.116 116.992 115.700 0.294 0.000 2.523 53 S HA 0.636 5.107 4.470 0.001 0.000 0.217 53 S C 0.584 175.315 174.600 0.218 0.000 0.996 53 S CA -0.262 58.062 58.200 0.207 0.000 0.921 53 S CB 0.470 63.709 63.200 0.065 0.000 0.829 53 S HN 0.849 nan 8.310 nan 0.000 0.495 54 A N 0.793 123.833 122.820 0.367 0.000 2.547 54 A HA 0.786 5.107 4.320 0.001 0.000 0.297 54 A C -1.330 176.442 177.584 0.313 0.000 1.056 54 A CA -0.731 51.519 52.037 0.355 0.000 0.688 54 A CB 1.088 20.201 19.000 0.188 0.000 1.282 54 A HN 0.382 nan 8.150 nan 0.000 0.400 55 I N 1.320 122.043 120.570 0.255 0.000 2.498 55 I HA 0.449 4.619 4.170 0.001 0.000 0.290 55 I C -0.230 175.905 176.117 0.030 0.000 1.032 55 I CA -0.506 60.834 61.300 0.066 0.000 1.073 55 I CB 2.328 40.297 38.000 -0.052 0.000 1.251 55 I HN 0.702 nan 8.210 nan 0.000 0.426 56 K N 5.589 125.955 120.400 -0.056 0.000 2.221 56 K HA 0.719 5.040 4.320 0.001 0.000 0.258 56 K C -1.598 174.938 176.600 -0.107 0.000 0.944 56 K CA -0.536 55.708 56.287 -0.071 0.000 0.823 56 K CB 1.998 34.433 32.500 -0.108 0.000 1.113 56 K HN 0.398 nan 8.250 nan 0.000 0.431 57 V N 4.456 124.331 119.914 -0.065 0.000 2.417 57 V HA 0.459 4.579 4.120 0.001 0.000 0.291 57 V C -0.471 175.591 176.094 -0.054 0.000 1.024 57 V CA -0.821 61.440 62.300 -0.064 0.000 0.861 57 V CB 1.337 33.136 31.823 -0.041 0.000 0.985 57 V HN 0.767 nan 8.190 nan 0.000 0.436 58 R N 3.111 123.572 120.500 -0.065 0.000 2.480 58 R HA 0.737 5.078 4.340 0.001 0.000 0.306 58 R C -0.033 176.247 176.300 -0.033 0.000 0.958 58 R CA 0.567 56.641 56.100 -0.044 0.000 0.861 58 R CB 1.678 31.944 30.300 -0.056 0.000 1.171 58 R HN 1.183 nan 8.270 nan 0.000 0.445 59 G N 2.437 111.227 108.800 -0.017 0.000 2.423 59 G HA2 -0.133 3.828 3.960 0.001 0.000 0.684 59 G HA3 -0.133 3.828 3.960 0.001 0.000 0.684 59 G C -1.560 173.339 174.900 -0.000 0.000 1.309 59 G CA -0.923 44.172 45.100 -0.010 0.000 0.950 59 G HN 0.577 nan 8.290 nan 0.000 0.587 60 K N 0.279 120.683 120.400 0.007 0.000 2.316 60 K HA 0.642 4.962 4.320 0.001 0.000 0.289 60 K C 0.192 176.811 176.600 0.030 0.000 1.070 60 K CA 0.372 56.671 56.287 0.019 0.000 0.928 60 K CB 0.387 32.900 32.500 0.021 0.000 1.039 60 K HN 1.535 nan 8.250 nan 0.000 0.480 61 A N 4.124 126.971 122.820 0.045 0.000 2.594 61 A HA 0.325 4.646 4.320 0.001 0.000 0.295 61 A C -2.208 175.445 177.584 0.115 0.000 1.071 61 A CA -0.724 51.355 52.037 0.069 0.000 0.685 61 A CB 0.797 19.818 19.000 0.035 0.000 1.285 61 A HN 0.698 nan 8.150 nan 0.000 0.405 62 Y N 1.090 121.388 120.300 -0.004 0.000 2.328 62 Y HA 0.709 5.259 4.550 0.000 0.000 0.337 62 Y C -0.559 175.341 175.900 -0.001 0.000 1.008 62 Y CA -0.428 57.671 58.100 -0.001 0.000 1.129 62 Y CB 0.930 39.391 38.460 0.002 0.000 1.185 62 Y HN 0.522 nan 8.280 nan 0.000 0.476 63 I N 5.852 126.290 120.570 -0.220 0.000 2.498 63 I HA 0.350 4.520 4.170 0.001 0.000 0.290 63 I C -1.029 174.971 176.117 -0.196 0.000 1.032 63 I CA -0.720 60.505 61.300 -0.126 0.000 1.073 63 I CB 2.022 39.967 38.000 -0.092 0.000 1.251 63 I HN 0.490 nan 8.210 nan 0.000 0.426 64 Q N 4.337 124.083 119.800 -0.089 0.000 2.337 64 Q HA 0.641 4.981 4.340 0.001 0.000 0.266 64 Q C -0.476 175.455 176.000 -0.116 0.000 1.023 64 Q CA -0.766 54.982 55.803 -0.092 0.000 0.829 64 Q CB 2.752 31.484 28.738 -0.011 0.000 1.306 64 Q HN 0.772 nan 8.270 nan 0.000 0.449 65 T N -2.314 112.146 114.554 -0.157 0.000 2.831 65 T HA 0.383 4.734 4.350 0.001 0.000 0.287 65 T C 0.583 175.125 174.700 -0.264 0.000 1.070 65 T CA -0.870 61.082 62.100 -0.247 0.000 1.010 65 T CB 1.423 70.139 68.868 -0.253 0.000 1.264 65 T HN 0.630 nan 8.240 nan 0.000 0.532 66 R N -0.595 119.686 120.500 -0.366 0.000 2.159 66 R HA -0.100 4.241 4.340 0.001 0.000 0.237 66 R C 1.477 177.698 176.300 -0.133 0.000 1.131 66 R CA 1.433 57.374 56.100 -0.266 0.000 0.982 66 R CB -0.391 29.736 30.300 -0.288 0.000 0.868 66 R HN 0.654 nan 8.270 nan 0.000 0.453 67 H N -1.261 117.772 119.070 -0.061 0.000 2.547 67 H HA 0.297 4.854 4.556 0.001 0.000 0.266 67 H C 1.084 176.383 175.328 -0.048 0.000 0.988 67 H CA 0.788 56.809 56.048 -0.045 0.000 1.147 67 H CB 0.386 30.126 29.762 -0.036 0.000 1.365 67 H HN 0.454 nan 8.280 nan 0.000 0.589 68 G N -0.007 108.798 108.800 0.008 0.000 2.306 68 G HA2 -0.081 3.880 3.960 0.001 0.000 0.262 68 G HA3 -0.081 3.880 3.960 0.001 0.000 0.262 68 G C -0.730 174.128 174.900 -0.071 0.000 1.263 68 G CA -0.427 44.663 45.100 -0.017 0.000 1.088 68 G HN 0.415 nan 8.290 nan 0.000 0.489 69 V N -1.355 118.499 119.914 -0.099 0.000 2.617 69 V HA 0.921 5.041 4.120 0.001 0.000 0.298 69 V C 0.291 176.268 176.094 -0.195 0.000 1.048 69 V CA -0.541 61.626 62.300 -0.221 0.000 0.964 69 V CB 1.465 33.100 31.823 -0.313 0.000 1.004 69 V HN 1.540 nan 8.190 nan 0.000 0.466 70 I N 1.374 121.793 120.570 -0.250 0.000 3.006 70 I HA 0.621 4.792 4.170 0.001 0.000 0.306 70 I C -0.987 175.012 176.117 -0.197 0.000 1.250 70 I CA -0.374 60.829 61.300 -0.163 0.000 0.996 70 I CB 2.327 40.275 38.000 -0.085 0.000 1.261 70 I HN 1.010 nan 8.210 nan 0.000 0.442 71 E N 3.770 123.904 120.200 -0.109 0.000 2.224 71 E HA 0.481 4.831 4.350 0.001 0.000 0.265 71 E C -1.354 175.233 176.600 -0.022 0.000 0.878 71 E CA -0.638 55.725 56.400 -0.062 0.000 0.759 71 E CB 1.628 31.326 29.700 -0.004 0.000 1.164 71 E HN 0.610 nan 8.360 nan 0.000 0.414 72 S N 3.178 118.872 115.700 -0.010 0.000 2.586 72 S HA 0.437 4.907 4.470 0.001 0.000 0.274 72 S C -0.233 174.373 174.600 0.010 0.000 1.281 72 S CA -0.755 57.444 58.200 -0.002 0.000 1.035 72 S CB 1.489 64.686 63.200 -0.006 0.000 0.962 72 S HN 0.510 nan 8.310 nan 0.000 0.512 73 E N 0.541 120.746 120.200 0.008 0.000 2.224 73 E HA 0.527 4.878 4.350 0.001 0.000 0.265 73 E C 0.219 176.824 176.600 0.008 0.000 0.878 73 E CA -0.839 55.567 56.400 0.011 0.000 0.759 73 E CB 1.796 31.503 29.700 0.012 0.000 1.164 73 E HN 0.833 nan 8.360 nan 0.000 0.414 74 G N 2.376 111.180 108.800 0.007 0.000 2.594 74 G HA2 -0.002 3.959 3.960 0.001 0.000 0.243 74 G HA3 -0.002 3.959 3.960 0.001 0.000 0.243 74 G C 0.243 175.146 174.900 0.006 0.000 1.229 74 G CA -0.341 44.762 45.100 0.004 0.000 0.843 74 G HN 0.546 nan 8.290 nan 0.000 0.578 75 K N 0.000 120.403 120.400 0.005 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 32.505 32.500 0.008 0.000 1.064 75 K HN 0.000 nan 8.250 nan 0.000 0.543