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 2fch_1_E DATA FIRST_RESID 2 DATA SEQUENCE DKIIHLTDDS FDTDVLKADG AILVDFWAEW CGPCKMIAPI LDEIADEYQG DATA SEQUENCE KLTVAKLNID QNPGTAPKYG IRSIPTLLLF KNGEVAATKV GALSKGQLKE DATA SEQUENCE FLDANLA 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.297 176.300 -0.005 0.000 2.045 2 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 2 D CB 0.000 40.797 40.800 -0.004 0.000 0.688 3 K N 0.597 120.990 120.400 -0.011 0.000 2.365 3 K HA 0.282 4.603 4.320 0.001 0.000 0.197 3 K C 0.672 177.263 176.600 -0.015 0.000 1.042 3 K CA 0.259 56.540 56.287 -0.010 0.000 0.987 3 K CB 0.961 33.457 32.500 -0.007 0.000 0.779 3 K HN 0.310 nan 8.250 nan 0.000 0.484 4 I N 3.215 123.772 120.570 -0.023 0.000 2.352 4 I HA 0.045 4.216 4.170 0.001 0.000 0.290 4 I C 0.226 176.337 176.117 -0.010 0.000 1.036 4 I CA -0.648 60.631 61.300 -0.035 0.000 1.336 4 I CB 0.708 38.665 38.000 -0.072 0.000 1.407 4 I HN -0.118 nan 8.210 nan 0.000 0.497 5 I N 6.045 126.607 120.570 -0.014 0.000 2.598 5 I HA -0.049 4.121 4.170 0.001 0.000 0.284 5 I C 0.721 176.868 176.117 0.050 0.000 1.140 5 I CA 0.215 61.522 61.300 0.013 0.000 1.420 5 I CB -0.289 37.697 38.000 -0.022 0.000 1.387 5 I HN 0.527 nan 8.210 nan 0.000 0.553 6 H N 7.800 126.868 119.070 -0.003 0.000 2.969 6 H HA 0.323 4.880 4.556 0.001 0.000 0.269 6 H C -0.477 174.869 175.328 0.030 0.000 1.223 6 H CA -0.315 55.751 56.048 0.030 0.000 1.400 6 H CB 0.177 29.962 29.762 0.039 0.000 1.500 6 H HN 0.451 nan 8.280 nan 0.000 0.486 7 L N 3.921 125.215 121.223 0.118 0.000 2.453 7 L HA 0.215 4.556 4.340 0.001 0.000 0.261 7 L C 1.137 178.126 176.870 0.198 0.000 1.179 7 L CA -0.226 54.698 54.840 0.139 0.000 0.813 7 L CB 1.048 43.168 42.059 0.102 0.000 1.110 7 L HN 0.619 nan 8.230 nan 0.000 0.466 8 T N -4.088 110.578 114.554 0.186 0.000 2.887 8 T HA 0.255 4.606 4.350 0.001 0.000 0.292 8 T C 0.390 175.179 174.700 0.148 0.000 1.087 8 T CA -0.814 61.380 62.100 0.157 0.000 1.009 8 T CB 1.708 70.659 68.868 0.139 0.000 1.203 8 T HN 0.429 nan 8.240 nan 0.000 0.518 9 D N 0.318 120.778 120.400 0.101 0.000 2.123 9 D HA -0.110 4.531 4.640 0.001 0.000 0.196 9 D C 1.521 177.890 176.300 0.116 0.000 0.992 9 D CA 1.679 55.731 54.000 0.087 0.000 0.833 9 D CB -0.227 40.604 40.800 0.051 0.000 0.954 9 D HN 0.830 nan 8.370 nan 0.000 0.455 10 D N -0.630 119.827 120.400 0.096 0.000 2.224 10 D HA -0.075 4.566 4.640 0.001 0.000 0.205 10 D C 1.708 178.065 176.300 0.094 0.000 0.965 10 D CA 1.252 55.302 54.000 0.084 0.000 0.852 10 D CB 0.111 40.946 40.800 0.058 0.000 0.947 10 D HN 0.117 nan 8.370 nan 0.000 0.494 11 S N -1.575 114.191 115.700 0.111 0.000 2.535 11 S HA 0.046 4.517 4.470 0.001 0.000 0.214 11 S C 1.715 176.369 174.600 0.090 0.000 0.980 11 S CA -0.580 57.670 58.200 0.082 0.000 0.907 11 S CB -0.623 62.613 63.200 0.059 0.000 0.790 11 S HN 0.212 nan 8.310 nan 0.000 0.510 12 F N 3.473 123.422 119.950 -0.002 0.000 2.065 12 F HA -0.143 4.383 4.527 -0.001 0.000 0.298 12 F C 1.866 177.642 175.800 -0.040 0.000 1.112 12 F CA 2.196 60.180 58.000 -0.027 0.000 1.212 12 F CB -0.553 38.460 39.000 0.022 0.000 0.975 12 F HN 0.137 nan 8.300 nan 0.000 0.476 13 D N -0.505 119.988 120.400 0.156 0.000 2.127 13 D HA -0.211 4.429 4.640 0.001 0.000 0.190 13 D C 2.297 178.567 176.300 -0.051 0.000 1.000 13 D CA 2.410 56.448 54.000 0.063 0.000 0.839 13 D CB -0.946 39.908 40.800 0.090 0.000 0.955 13 D HN 0.278 nan 8.370 nan 0.000 0.446 14 T N 0.829 115.359 114.554 -0.039 0.000 2.674 14 T HA -0.122 4.229 4.350 0.001 0.000 0.265 14 T C 1.275 175.905 174.700 -0.116 0.000 1.039 14 T CA 1.480 63.546 62.100 -0.057 0.000 1.150 14 T CB -0.325 68.526 68.868 -0.027 0.000 0.864 14 T HN 0.071 nan 8.240 nan 0.000 0.427 15 D N 0.095 120.397 120.400 -0.162 0.000 2.224 15 D HA 0.033 4.674 4.640 0.001 0.000 0.205 15 D C 1.913 178.014 176.300 -0.332 0.000 0.965 15 D CA 0.509 54.385 54.000 -0.208 0.000 0.852 15 D CB 0.042 40.729 40.800 -0.189 0.000 0.947 15 D HN 0.268 nan 8.370 nan 0.000 0.494 16 V N -0.441 119.164 119.914 -0.514 0.000 3.054 16 V HA 0.079 4.199 4.120 0.001 0.000 0.227 16 V C 2.257 178.044 176.094 -0.513 0.000 1.252 16 V CA -0.022 61.840 62.300 -0.730 0.000 1.279 16 V CB -0.054 30.860 31.823 -1.515 0.000 1.118 16 V HN 0.035 nan 8.190 nan 0.000 0.504 17 L N 0.128 121.111 121.223 -0.401 0.000 2.131 17 L HA -0.107 4.233 4.340 0.001 0.000 0.210 17 L C 2.148 178.986 176.870 -0.053 0.000 1.092 17 L CA 1.697 56.464 54.840 -0.123 0.000 0.759 17 L CB -0.344 41.731 42.059 0.027 0.000 0.903 17 L HN 0.323 nan 8.230 nan 0.000 0.435 18 K N -0.569 119.784 120.400 -0.078 0.000 2.353 18 K HA 0.240 4.560 4.320 0.001 0.000 0.195 18 K C 0.532 177.103 176.600 -0.048 0.000 1.031 18 K CA -0.174 56.089 56.287 -0.040 0.000 1.079 18 K CB 0.620 33.103 32.500 -0.029 0.000 0.857 18 K HN 0.122 nan 8.250 nan 0.000 0.535 19 A N 1.627 124.398 122.820 -0.082 0.000 2.327 19 A HA 0.217 4.537 4.320 0.001 0.000 0.283 19 A C -0.577 176.984 177.584 -0.039 0.000 1.127 19 A CA -0.508 51.487 52.037 -0.069 0.000 0.810 19 A CB 0.435 19.373 19.000 -0.104 0.000 1.066 19 A HN -0.001 nan 8.150 nan 0.000 0.492 20 D N 0.088 120.475 120.400 -0.022 0.000 2.340 20 D HA 0.597 5.237 4.640 0.001 0.000 0.251 20 D C 0.732 177.029 176.300 -0.004 0.000 1.080 20 D CA 1.380 55.378 54.000 -0.005 0.000 0.971 20 D CB 1.362 42.161 40.800 -0.000 0.000 1.137 20 D HN 1.219 nan 8.370 nan 0.000 0.475 21 G N -0.653 108.152 108.800 0.008 0.000 2.746 21 G HA2 0.294 4.255 3.960 0.001 0.000 0.685 21 G HA3 0.294 4.255 3.960 0.001 0.000 0.685 21 G C -0.514 174.399 174.900 0.022 0.000 1.350 21 G CA -0.387 44.720 45.100 0.012 0.000 0.837 21 G HN 0.665 nan 8.290 nan 0.000 0.564 22 A N -0.357 122.478 122.820 0.027 0.000 2.327 22 A HA 0.794 5.114 4.320 0.001 0.000 0.283 22 A C 0.223 177.827 177.584 0.032 0.000 1.127 22 A CA -0.026 52.035 52.037 0.039 0.000 0.810 22 A CB 0.402 19.418 19.000 0.027 0.000 1.066 22 A HN 1.342 nan 8.150 nan 0.000 0.492 23 I N 2.264 122.873 120.570 0.064 0.000 2.478 23 I HA 0.230 4.401 4.170 0.001 0.000 0.287 23 I C -0.908 175.274 176.117 0.109 0.000 1.042 23 I CA -0.519 60.803 61.300 0.037 0.000 1.067 23 I CB 1.938 39.904 38.000 -0.057 0.000 1.233 23 I HN 0.554 nan 8.210 nan 0.000 0.431 24 L N 8.434 129.689 121.223 0.055 0.000 2.260 24 L HA 0.484 4.824 4.340 0.001 0.000 0.289 24 L C -0.619 176.286 176.870 0.058 0.000 1.057 24 L CA -0.091 54.796 54.840 0.079 0.000 0.811 24 L CB 1.096 43.168 42.059 0.021 0.000 1.184 24 L HN 0.333 nan 8.230 nan 0.000 0.429 25 V N 4.597 124.591 119.914 0.133 0.000 2.350 25 V HA 0.283 4.404 4.120 0.001 0.000 0.276 25 V C -0.445 175.670 176.094 0.034 0.000 1.028 25 V CA -0.676 61.655 62.300 0.052 0.000 0.860 25 V CB 1.390 33.290 31.823 0.129 0.000 0.990 25 V HN 0.711 nan 8.190 nan 0.000 0.453 26 D N 4.378 124.744 120.400 -0.056 0.000 2.359 26 D HA 0.326 4.967 4.640 0.001 0.000 0.230 26 D C -0.701 175.610 176.300 0.017 0.000 1.118 26 D CA -0.183 53.815 54.000 -0.003 0.000 0.844 26 D CB 0.454 41.202 40.800 -0.087 0.000 1.059 26 D HN 0.284 nan 8.370 nan 0.000 0.493 27 F N 5.367 125.400 119.950 0.138 0.000 2.404 27 F HA 0.389 4.915 4.527 -0.001 0.000 0.358 27 F C 0.215 176.113 175.800 0.163 0.000 1.120 27 F CA -0.448 57.634 58.000 0.137 0.000 1.144 27 F CB 0.527 39.565 39.000 0.064 0.000 1.133 27 F HN 0.320 nan 8.300 nan 0.000 0.495 28 W N 2.671 123.961 121.300 -0.018 0.000 3.018 28 W HA 0.888 5.549 4.660 0.001 0.000 0.352 28 W C -2.024 174.352 176.519 -0.239 0.000 1.230 28 W CA -1.881 55.375 57.345 -0.149 0.000 1.162 28 W CB 1.278 30.642 29.460 -0.161 0.000 1.483 28 W HN 0.649 nan 8.180 nan 0.000 0.584 29 A N 0.621 123.066 122.820 -0.625 0.000 2.594 29 A HA 0.437 4.757 4.320 0.001 0.000 0.295 29 A C 0.324 177.438 177.584 -0.784 0.000 1.071 29 A CA -0.052 51.336 52.037 -1.083 0.000 0.685 29 A CB 1.846 20.176 19.000 -1.117 0.000 1.285 29 A HN 0.718 nan 8.150 nan 0.000 0.405 30 E N 0.778 120.607 120.200 -0.618 0.000 2.130 30 E HA -0.173 4.177 4.350 0.001 0.000 0.196 30 E C 1.513 178.080 176.600 -0.055 0.000 0.998 30 E CA 2.750 59.071 56.400 -0.132 0.000 0.806 30 E CB -0.089 29.588 29.700 -0.038 0.000 0.738 30 E HN 0.773 nan 8.360 nan 0.000 0.459 31 W N -0.559 120.746 121.300 0.009 0.000 2.800 31 W HA 0.141 4.802 4.660 0.000 0.000 0.249 31 W C 0.285 176.829 176.519 0.041 0.000 1.294 31 W CA -0.070 57.288 57.345 0.020 0.000 1.402 31 W CB -1.283 28.174 29.460 -0.005 0.000 1.126 31 W HN 0.089 nan 8.180 nan 0.000 0.652 32 C N 3.873 122.944 119.300 -0.381 0.000 2.373 32 C HA 0.558 5.018 4.460 0.001 0.000 0.354 32 C C 2.130 177.101 174.990 -0.032 0.000 1.249 32 C CA 0.483 59.333 59.018 -0.279 0.000 1.784 32 C CB 0.005 27.331 27.740 -0.691 0.000 2.408 32 C HN 0.466 nan 8.230 nan 0.000 0.542 33 G N 6.705 115.545 108.800 0.067 0.000 2.552 33 G HA2 -0.088 3.872 3.960 0.001 0.000 0.216 33 G HA3 -0.088 3.872 3.960 0.001 0.000 0.216 33 G C -0.608 174.307 174.900 0.025 0.000 1.240 33 G CA 1.132 46.266 45.100 0.057 0.000 0.796 33 G HN 0.640 nan 8.290 nan 0.000 0.568 34 P HA -0.088 nan 4.420 nan 0.000 0.216 34 P C 1.921 179.212 177.300 -0.015 0.000 1.150 34 P CA 1.196 64.297 63.100 0.001 0.000 0.843 34 P CB -0.212 31.491 31.700 0.006 0.000 0.787 35 C N -0.343 118.950 119.300 -0.013 0.000 2.413 35 C HA -0.149 4.311 4.460 0.001 0.000 0.276 35 C C 2.439 177.407 174.990 -0.036 0.000 1.248 35 C CA 1.004 60.022 59.018 -0.001 0.000 1.742 35 C CB -1.455 26.324 27.740 0.065 0.000 2.017 35 C HN 0.315 nan 8.230 nan 0.000 0.481 36 K N -0.079 120.313 120.400 -0.013 0.000 2.155 36 K HA -0.003 4.317 4.320 0.001 0.000 0.203 36 K C 2.091 178.660 176.600 -0.053 0.000 1.052 36 K CA 0.923 57.187 56.287 -0.037 0.000 0.948 36 K CB -0.163 32.343 32.500 0.010 0.000 0.728 36 K HN 0.387 nan 8.250 nan 0.000 0.448 37 M N 0.817 120.396 119.600 -0.035 0.000 2.213 37 M HA -0.094 4.386 4.480 0.001 0.000 0.263 37 M C 2.253 178.521 176.300 -0.054 0.000 1.062 37 M CA 1.494 56.773 55.300 -0.035 0.000 1.105 37 M CB -0.601 31.987 32.600 -0.020 0.000 1.385 37 M HN 0.241 nan 8.290 nan 0.000 0.417 38 I N -2.946 117.582 120.570 -0.070 0.000 3.603 38 I HA 0.191 4.361 4.170 0.001 0.000 0.297 38 I C 2.224 178.269 176.117 -0.120 0.000 1.269 38 I CA 0.507 61.756 61.300 -0.085 0.000 1.361 38 I CB -0.531 37.419 38.000 -0.083 0.000 1.063 38 I HN 0.001 nan 8.210 nan 0.000 0.448 39 A N 2.892 125.618 122.820 -0.156 0.000 1.869 39 A HA -0.129 4.191 4.320 0.001 0.000 0.218 39 A C 0.211 177.701 177.584 -0.156 0.000 1.203 39 A CA 2.335 54.242 52.037 -0.217 0.000 0.638 39 A CB -2.166 16.677 19.000 -0.263 0.000 0.831 39 A HN 0.444 nan 8.150 nan 0.000 0.450 40 P HA -0.021 nan 4.420 nan 0.000 0.223 40 P C 1.220 178.483 177.300 -0.062 0.000 1.151 40 P CA 0.689 63.742 63.100 -0.078 0.000 0.787 40 P CB -0.084 31.581 31.700 -0.057 0.000 0.788 41 I N -1.264 119.268 120.570 -0.064 0.000 2.315 41 I HA -0.184 3.986 4.170 0.001 0.000 0.248 41 I C 2.125 178.212 176.117 -0.050 0.000 1.117 41 I CA 1.184 62.456 61.300 -0.047 0.000 1.404 41 I CB -0.458 37.514 38.000 -0.047 0.000 1.071 41 I HN -0.128 nan 8.210 nan 0.000 0.419 42 L N -0.116 121.058 121.223 -0.081 0.000 2.156 42 L HA -0.175 4.165 4.340 0.001 0.000 0.208 42 L C 2.036 178.865 176.870 -0.067 0.000 1.095 42 L CA 0.924 55.712 54.840 -0.086 0.000 0.770 42 L CB -0.673 41.307 42.059 -0.131 0.000 0.914 42 L HN 0.233 nan 8.230 nan 0.000 0.439 43 D N 0.378 120.734 120.400 -0.073 0.000 2.117 43 D HA -0.186 4.455 4.640 0.001 0.000 0.197 43 D C 2.075 178.364 176.300 -0.019 0.000 0.987 43 D CA 1.250 55.219 54.000 -0.051 0.000 0.829 43 D CB -0.005 40.761 40.800 -0.057 0.000 0.961 43 D HN 0.404 nan 8.370 nan 0.000 0.460 44 E N 0.132 120.325 120.200 -0.011 0.000 2.077 44 E HA -0.110 4.240 4.350 0.001 0.000 0.193 44 E C 2.188 178.821 176.600 0.054 0.000 0.989 44 E CA 0.397 56.806 56.400 0.015 0.000 0.800 44 E CB 0.120 29.828 29.700 0.013 0.000 0.746 44 E HN 0.190 nan 8.360 nan 0.000 0.452 45 I N 0.952 121.556 120.570 0.057 0.000 2.315 45 I HA -0.188 3.982 4.170 0.001 0.000 0.248 45 I C 2.396 178.595 176.117 0.137 0.000 1.117 45 I CA 0.999 62.372 61.300 0.121 0.000 1.404 45 I CB -1.163 36.843 38.000 0.009 0.000 1.071 45 I HN 0.050 nan 8.210 nan 0.000 0.419 46 A N 0.374 123.224 122.820 0.050 0.000 1.972 46 A HA -0.275 4.046 4.320 0.001 0.000 0.219 46 A C 2.093 179.714 177.584 0.061 0.000 1.169 46 A CA 2.155 54.217 52.037 0.041 0.000 0.635 46 A CB -0.714 18.284 19.000 -0.004 0.000 0.810 46 A HN 0.467 nan 8.150 nan 0.000 0.446 47 D N -0.727 119.704 120.400 0.052 0.000 2.085 47 D HA -0.126 4.515 4.640 0.001 0.000 0.199 47 D C 1.906 178.235 176.300 0.049 0.000 0.981 47 D CA 1.486 55.509 54.000 0.037 0.000 0.834 47 D CB -0.108 40.703 40.800 0.019 0.000 0.992 47 D HN 0.561 nan 8.370 nan 0.000 0.457 48 E N -1.108 119.136 120.200 0.073 0.000 2.110 48 E HA -0.169 4.182 4.350 0.001 0.000 0.193 48 E C 0.986 177.549 176.600 -0.062 0.000 0.988 48 E CA 0.776 57.181 56.400 0.008 0.000 0.804 48 E CB -0.072 29.636 29.700 0.013 0.000 0.745 48 E HN 0.520 nan 8.360 nan 0.000 0.458 49 Y N 0.464 120.761 120.300 -0.004 0.000 2.532 49 Y HA 0.041 4.590 4.550 -0.001 0.000 0.283 49 Y C 0.776 176.673 175.900 -0.005 0.000 1.181 49 Y CA -0.445 57.654 58.100 -0.002 0.000 1.256 49 Y CB 0.446 38.908 38.460 0.004 0.000 1.112 49 Y HN -0.157 nan 8.280 nan 0.000 0.521 50 Q N 0.404 120.260 119.800 0.093 0.000 2.283 50 Q HA 0.278 4.618 4.340 0.001 0.000 0.301 50 Q C 1.316 177.337 176.000 0.036 0.000 1.063 50 Q CA 0.884 56.718 55.803 0.051 0.000 0.952 50 Q CB 0.424 29.176 28.738 0.023 0.000 1.166 50 Q HN 0.948 nan 8.270 nan 0.000 0.381 51 G N 3.285 112.105 108.800 0.034 0.000 2.417 51 G HA2 -0.363 3.597 3.960 0.001 0.000 0.233 51 G HA3 -0.363 3.597 3.960 0.001 0.000 0.233 51 G C 1.007 175.928 174.900 0.036 0.000 1.103 51 G CA 0.749 45.863 45.100 0.023 0.000 0.647 51 G HN 0.711 nan 8.290 nan 0.000 0.512 52 K N -0.351 120.088 120.400 0.064 0.000 2.211 52 K HA 0.493 4.814 4.320 0.001 0.000 0.201 52 K C 0.444 177.106 176.600 0.105 0.000 1.052 52 K CA 0.970 57.311 56.287 0.090 0.000 0.973 52 K CB 0.078 32.652 32.500 0.124 0.000 0.766 52 K HN 0.609 nan 8.250 nan 0.000 0.466 53 L N 0.137 121.430 121.223 0.115 0.000 2.513 53 L HA 0.324 4.664 4.340 0.001 0.000 0.261 53 L C -1.635 175.261 176.870 0.044 0.000 0.945 53 L CA -0.277 54.606 54.840 0.072 0.000 0.848 53 L CB 2.284 44.376 42.059 0.055 0.000 1.334 53 L HN -0.159 nan 8.230 nan 0.000 0.407 54 T N 3.615 118.176 114.554 0.012 0.000 2.799 54 T HA 0.610 4.960 4.350 0.001 0.000 0.286 54 T C -0.445 174.242 174.700 -0.021 0.000 0.973 54 T CA -0.361 61.735 62.100 -0.007 0.000 1.035 54 T CB 1.373 70.225 68.868 -0.025 0.000 0.932 54 T HN 0.396 nan 8.240 nan 0.000 0.469 55 V N 2.733 122.631 119.914 -0.027 0.000 2.439 55 V HA 0.773 4.893 4.120 0.001 0.000 0.282 55 V C 0.234 176.293 176.094 -0.058 0.000 1.039 55 V CA -0.624 61.650 62.300 -0.044 0.000 0.913 55 V CB 1.080 32.872 31.823 -0.050 0.000 0.983 55 V HN 1.101 nan 8.190 nan 0.000 0.460 56 A N 5.098 127.876 122.820 -0.070 0.000 2.475 56 A HA 0.840 5.160 4.320 0.001 0.000 0.301 56 A C -0.790 176.733 177.584 -0.102 0.000 1.059 56 A CA -0.899 51.088 52.037 -0.083 0.000 0.710 56 A CB 1.647 20.587 19.000 -0.101 0.000 1.288 56 A HN 0.757 nan 8.150 nan 0.000 0.408 57 K N 0.647 120.987 120.400 -0.100 0.000 2.270 57 K HA 0.649 4.969 4.320 0.001 0.000 0.255 57 K C -1.528 175.051 176.600 -0.036 0.000 0.936 57 K CA -0.412 55.827 56.287 -0.080 0.000 0.809 57 K CB 2.477 34.894 32.500 -0.139 0.000 1.131 57 K HN 0.553 nan 8.250 nan 0.000 0.427 58 L N 2.952 124.142 121.223 -0.055 0.000 2.343 58 L HA 0.330 4.670 4.340 0.001 0.000 0.278 58 L C -0.864 175.949 176.870 -0.094 0.000 0.996 58 L CA -0.605 54.159 54.840 -0.127 0.000 0.831 58 L CB 1.151 42.983 42.059 -0.379 0.000 1.232 58 L HN 0.583 nan 8.230 nan 0.000 0.413 59 N N 5.222 123.795 118.700 -0.213 0.000 2.401 59 N HA 0.082 4.823 4.740 0.001 0.000 0.255 59 N C 1.129 176.466 175.510 -0.287 0.000 1.110 59 N CA -0.114 52.591 53.050 -0.575 0.000 0.949 59 N CB 1.042 39.152 38.487 -0.629 0.000 1.110 59 N HN 0.837 nan 8.380 nan 0.000 0.490 60 I N 0.528 120.959 120.570 -0.231 0.000 2.676 60 I HA -0.059 4.112 4.170 0.001 0.000 0.259 60 I C 0.695 176.792 176.117 -0.032 0.000 1.194 60 I CA 0.809 62.086 61.300 -0.038 0.000 1.473 60 I CB 0.083 38.123 38.000 0.067 0.000 1.096 60 I HN 0.186 nan 8.210 nan 0.000 0.443 61 D N 1.224 121.570 120.400 -0.089 0.000 2.091 61 D HA -0.132 4.509 4.640 0.001 0.000 0.199 61 D C 2.263 178.543 176.300 -0.033 0.000 0.980 61 D CA 1.114 55.102 54.000 -0.020 0.000 0.831 61 D CB -0.317 40.482 40.800 -0.001 0.000 0.987 61 D HN 0.407 nan 8.370 nan 0.000 0.460 62 Q N 0.318 120.073 119.800 -0.076 0.000 2.226 62 Q HA -0.005 4.335 4.340 0.001 0.000 0.204 62 Q C 0.131 176.130 176.000 -0.002 0.000 0.975 62 Q CA 0.812 56.598 55.803 -0.028 0.000 0.866 62 Q CB 0.059 28.784 28.738 -0.020 0.000 0.915 62 Q HN 0.343 nan 8.270 nan 0.000 0.440 63 N N 0.422 119.113 118.700 -0.015 0.000 2.750 63 N HA 0.146 4.886 4.740 0.001 0.000 0.253 63 N C -2.332 173.189 175.510 0.018 0.000 1.408 63 N CA -0.900 52.157 53.050 0.010 0.000 0.780 63 N CB 1.589 40.086 38.487 0.017 0.000 1.191 63 N HN 0.043 nan 8.380 nan 0.000 0.511 64 P HA 0.066 nan 4.420 nan 0.000 0.245 64 P C 1.163 178.476 177.300 0.021 0.000 1.212 64 P CA 0.430 63.545 63.100 0.025 0.000 0.774 64 P CB 0.333 32.044 31.700 0.019 0.000 0.999 65 G N -0.235 108.575 108.800 0.017 0.000 2.545 65 G HA2 -0.080 3.880 3.960 0.001 0.000 0.212 65 G HA3 -0.080 3.880 3.960 0.001 0.000 0.212 65 G C 1.366 176.263 174.900 -0.005 0.000 1.144 65 G CA 0.590 45.693 45.100 0.005 0.000 0.813 65 G HN 0.149 nan 8.290 nan 0.000 0.531 66 T N 1.743 116.294 114.554 -0.005 0.000 2.770 66 T HA 0.090 4.441 4.350 0.001 0.000 0.263 66 T C 2.848 177.587 174.700 0.065 0.000 1.039 66 T CA 1.311 63.387 62.100 -0.039 0.000 1.142 66 T CB -0.299 68.413 68.868 -0.259 0.000 0.868 66 T HN 0.305 nan 8.240 nan 0.000 0.435 67 A N 2.249 125.120 122.820 0.086 0.000 1.883 67 A HA -0.043 4.278 4.320 0.001 0.000 0.217 67 A C 0.097 177.634 177.584 -0.078 0.000 1.186 67 A CA 1.374 53.357 52.037 -0.089 0.000 0.624 67 A CB -1.631 17.299 19.000 -0.116 0.000 0.822 67 A HN 0.383 nan 8.150 nan 0.000 0.444 68 P HA -0.105 nan 4.420 nan 0.000 0.222 68 P C 0.870 178.114 177.300 -0.094 0.000 1.147 68 P CA 1.111 64.175 63.100 -0.059 0.000 0.790 68 P CB -0.086 31.589 31.700 -0.043 0.000 0.780 69 K N -1.708 118.612 120.400 -0.133 0.000 2.442 69 K HA -0.108 4.212 4.320 0.001 0.000 0.198 69 K C 0.584 176.860 176.600 -0.540 0.000 1.044 69 K CA 1.148 57.245 56.287 -0.316 0.000 0.948 69 K CB -0.296 31.971 32.500 -0.388 0.000 0.762 69 K HN 0.340 nan 8.250 nan 0.000 0.472 70 Y N -0.720 119.538 120.300 -0.069 0.000 2.641 70 Y HA 0.215 4.765 4.550 0.002 0.000 0.248 70 Y C 1.046 176.886 175.900 -0.100 0.000 1.170 70 Y CA -0.217 57.844 58.100 -0.065 0.000 1.201 70 Y CB 1.247 39.668 38.460 -0.066 0.000 1.232 70 Y HN 0.112 nan 8.280 nan 0.000 0.537 71 G N 1.489 110.278 108.800 -0.018 0.000 2.225 71 G HA2 -0.337 3.624 3.960 0.001 0.000 0.267 71 G HA3 -0.337 3.624 3.960 0.001 0.000 0.267 71 G C 0.118 174.990 174.900 -0.046 0.000 1.024 71 G CA 0.097 45.178 45.100 -0.031 0.000 0.784 71 G HN 0.415 nan 8.290 nan 0.000 0.507 72 I N -0.060 120.455 120.570 -0.091 0.000 2.664 72 I HA 0.062 4.232 4.170 0.001 0.000 0.284 72 I C 1.860 177.935 176.117 -0.070 0.000 1.154 72 I CA 0.162 61.382 61.300 -0.132 0.000 1.402 72 I CB 0.512 38.323 38.000 -0.315 0.000 1.395 72 I HN 0.192 nan 8.210 nan 0.000 0.545 73 R N 3.402 123.879 120.500 -0.040 0.000 2.189 73 R HA 0.087 4.427 4.340 0.001 0.000 0.203 73 R C 0.402 176.711 176.300 0.014 0.000 1.012 73 R CA 0.492 56.585 56.100 -0.011 0.000 1.015 73 R CB 0.232 30.528 30.300 -0.007 0.000 0.938 73 R HN 0.780 nan 8.270 nan 0.000 0.472 74 S N 0.106 115.815 115.700 0.016 0.000 2.607 74 S HA 0.589 5.059 4.470 0.001 0.000 0.273 74 S C -0.603 174.028 174.600 0.051 0.000 1.148 74 S CA -1.128 57.104 58.200 0.054 0.000 0.833 74 S CB 1.768 64.999 63.200 0.051 0.000 1.130 74 S HN 0.210 nan 8.310 nan 0.000 0.470 75 I N -1.395 119.223 120.570 0.081 0.000 2.689 75 I HA 0.735 4.905 4.170 0.001 0.000 0.299 75 I C -2.867 173.267 176.117 0.028 0.000 1.059 75 I CA -2.767 58.564 61.300 0.052 0.000 1.055 75 I CB 2.282 40.297 38.000 0.024 0.000 1.243 75 I HN 0.437 nan 8.210 nan 0.000 0.425 76 P HA 0.250 nan 4.420 nan 0.000 0.275 76 P C -0.757 176.572 177.300 0.049 0.000 1.227 76 P CA 0.023 63.155 63.100 0.052 0.000 0.781 76 P CB 1.231 32.945 31.700 0.023 0.000 0.906 77 T N 2.995 117.613 114.554 0.106 0.000 2.848 77 T HA 0.469 4.819 4.350 0.001 0.000 0.285 77 T C -0.165 174.637 174.700 0.170 0.000 0.995 77 T CA -0.465 61.683 62.100 0.080 0.000 0.970 77 T CB 0.743 69.622 68.868 0.018 0.000 0.976 77 T HN 0.199 nan 8.240 nan 0.000 0.441 78 L N 3.677 124.939 121.223 0.066 0.000 2.296 78 L HA 0.565 4.906 4.340 0.001 0.000 0.286 78 L C -1.044 175.906 176.870 0.134 0.000 1.023 78 L CA -1.012 53.879 54.840 0.085 0.000 0.812 78 L CB 1.034 43.046 42.059 -0.077 0.000 1.223 78 L HN 0.298 nan 8.230 nan 0.000 0.421 79 L N 4.534 125.898 121.223 0.234 0.000 2.305 79 L HA 0.451 4.792 4.340 0.001 0.000 0.284 79 L C -0.454 176.510 176.870 0.157 0.000 1.013 79 L CA -0.250 54.675 54.840 0.141 0.000 0.819 79 L CB 1.653 43.796 42.059 0.140 0.000 1.227 79 L HN 0.372 nan 8.230 nan 0.000 0.417 80 L N 4.241 125.506 121.223 0.070 0.000 2.275 80 L HA 0.579 4.920 4.340 0.001 0.000 0.288 80 L C -1.114 175.709 176.870 -0.079 0.000 1.046 80 L CA 0.350 55.239 54.840 0.082 0.000 0.805 80 L CB 0.399 42.500 42.059 0.070 0.000 1.193 80 L HN 0.292 nan 8.230 nan 0.000 0.426 81 F N 4.408 124.359 119.950 0.002 0.000 2.443 81 F HA 0.567 5.093 4.527 -0.001 0.000 0.335 81 F C 0.244 176.033 175.800 -0.018 0.000 1.104 81 F CA -0.528 57.467 58.000 -0.008 0.000 1.013 81 F CB 1.590 40.571 39.000 -0.032 0.000 1.136 81 F HN 0.307 nan 8.300 nan 0.000 0.470 82 K N 2.105 122.593 120.400 0.148 0.000 2.397 82 K HA 0.260 4.580 4.320 0.001 0.000 0.253 82 K C -0.679 175.981 176.600 0.100 0.000 0.932 82 K CA -1.001 55.340 56.287 0.090 0.000 0.795 82 K CB 1.648 34.168 32.500 0.033 0.000 1.159 82 K HN 0.545 nan 8.250 nan 0.000 0.424 83 N N 1.507 120.252 118.700 0.074 0.000 2.702 83 N HA -0.238 4.502 4.740 0.001 0.000 0.255 83 N C 0.681 176.248 175.510 0.095 0.000 0.983 83 N CA 1.595 54.683 53.050 0.063 0.000 0.768 83 N CB -1.173 37.340 38.487 0.044 0.000 0.918 83 N HN 1.109 nan 8.380 nan 0.000 0.540 84 G N -1.696 107.187 108.800 0.138 0.000 2.179 84 G HA2 -0.326 3.634 3.960 0.001 0.000 0.260 84 G HA3 -0.326 3.634 3.960 0.001 0.000 0.260 84 G C -0.236 174.879 174.900 0.358 0.000 0.977 84 G CA 0.600 45.811 45.100 0.185 0.000 0.641 84 G HN 0.587 nan 8.290 nan 0.000 0.533 85 E N -0.305 120.078 120.200 0.305 0.000 2.212 85 E HA 0.554 4.904 4.350 0.001 0.000 0.268 85 E C 0.055 176.670 176.600 0.026 0.000 0.902 85 E CA -1.108 55.419 56.400 0.211 0.000 0.779 85 E CB 2.631 32.395 29.700 0.107 0.000 1.172 85 E HN 0.087 nan 8.360 nan 0.000 0.409 86 V N 2.279 122.084 119.914 -0.181 0.000 2.540 86 V HA 0.038 4.158 4.120 0.001 0.000 0.297 86 V C 0.777 176.752 176.094 -0.197 0.000 1.024 86 V CA 0.854 62.888 62.300 -0.444 0.000 1.105 86 V CB 0.676 32.286 31.823 -0.355 0.000 0.938 86 V HN 0.956 nan 8.190 nan 0.000 0.482 87 A N 3.965 126.669 122.820 -0.193 0.000 2.055 87 A HA 0.799 5.119 4.320 0.001 0.000 0.205 87 A C 0.883 178.397 177.584 -0.117 0.000 1.235 87 A CA 0.779 52.745 52.037 -0.117 0.000 0.822 87 A CB 0.308 19.248 19.000 -0.099 0.000 0.903 87 A HN 1.251 nan 8.150 nan 0.000 0.473 88 A N -1.283 121.468 122.820 -0.116 0.000 2.601 88 A HA 0.669 4.989 4.320 0.001 0.000 0.291 88 A C -0.470 177.178 177.584 0.107 0.000 1.075 88 A CA 0.212 52.227 52.037 -0.036 0.000 0.671 88 A CB 0.502 19.370 19.000 -0.219 0.000 1.277 88 A HN 1.001 nan 8.150 nan 0.000 0.417 89 T N -0.742 113.951 114.554 0.233 0.000 2.900 89 T HA 0.796 5.146 4.350 0.001 0.000 0.303 89 T C -1.239 173.567 174.700 0.177 0.000 1.142 89 T CA -0.776 61.444 62.100 0.200 0.000 1.007 89 T CB 2.064 70.966 68.868 0.055 0.000 1.156 89 T HN 0.741 nan 8.240 nan 0.000 0.490 90 K N 2.031 122.384 120.400 -0.078 0.000 2.482 90 K HA 0.575 4.895 4.320 0.001 0.000 0.251 90 K C -1.709 174.802 176.600 -0.148 0.000 0.936 90 K CA -0.699 55.433 56.287 -0.258 0.000 0.791 90 K CB 2.335 34.361 32.500 -0.790 0.000 1.213 90 K HN 0.652 nan 8.250 nan 0.000 0.428 91 V N 2.847 122.705 119.914 -0.093 0.000 2.370 91 V HA 0.702 4.822 4.120 0.001 0.000 0.283 91 V C 0.456 176.518 176.094 -0.054 0.000 1.023 91 V CA 0.226 62.495 62.300 -0.053 0.000 0.857 91 V CB 0.680 32.488 31.823 -0.025 0.000 0.985 91 V HN 1.022 nan 8.190 nan 0.000 0.443 92 G N 3.998 112.772 108.800 -0.042 0.000 2.663 92 G HA2 0.331 4.291 3.960 0.001 0.000 0.686 92 G HA3 0.331 4.291 3.960 0.001 0.000 0.686 92 G C -0.153 174.713 174.900 -0.056 0.000 1.288 92 G CA -0.334 44.745 45.100 -0.034 0.000 0.836 92 G HN 1.472 nan 8.290 nan 0.000 0.584 93 A N -0.271 122.525 122.820 -0.040 0.000 2.406 93 A HA 0.855 5.176 4.320 0.001 0.000 0.243 93 A C 0.712 178.261 177.584 -0.059 0.000 1.082 93 A CA 1.042 53.050 52.037 -0.048 0.000 0.786 93 A CB 0.244 19.226 19.000 -0.030 0.000 1.029 93 A HN 2.385 nan 8.150 nan 0.000 0.495 94 L N -1.053 120.131 121.223 -0.065 0.000 2.671 94 L HA 0.759 5.099 4.340 0.001 0.000 0.259 94 L C -0.176 176.667 176.870 -0.045 0.000 1.021 94 L CA -0.618 54.186 54.840 -0.059 0.000 0.871 94 L CB 1.521 43.525 42.059 -0.091 0.000 1.472 94 L HN 0.796 nan 8.230 nan 0.000 0.410 95 S N -0.171 115.513 115.700 -0.027 0.000 2.645 95 S HA 0.280 4.750 4.470 0.001 0.000 0.266 95 S C 0.748 175.342 174.600 -0.010 0.000 1.258 95 S CA -0.056 58.135 58.200 -0.016 0.000 0.990 95 S CB 1.539 64.736 63.200 -0.004 0.000 0.967 95 S HN 0.934 nan 8.310 nan 0.000 0.556 96 K N 0.949 121.349 120.400 -0.000 0.000 2.032 96 K HA -0.097 4.223 4.320 0.001 0.000 0.209 96 K C 2.197 178.819 176.600 0.037 0.000 1.048 96 K CA 1.556 57.853 56.287 0.015 0.000 0.927 96 K CB -1.305 31.207 32.500 0.020 0.000 0.712 96 K HN 0.841 nan 8.250 nan 0.000 0.441 97 G N 0.881 109.701 108.800 0.034 0.000 2.476 97 G HA2 -0.315 3.646 3.960 0.001 0.000 0.218 97 G HA3 -0.315 3.646 3.960 0.001 0.000 0.218 97 G C 1.360 176.291 174.900 0.052 0.000 1.164 97 G CA 0.939 46.065 45.100 0.044 0.000 0.768 97 G HN 0.453 nan 8.290 nan 0.000 0.560 98 Q N -0.756 119.066 119.800 0.038 0.000 2.084 98 Q HA -0.042 4.299 4.340 0.001 0.000 0.202 98 Q C 2.496 178.538 176.000 0.069 0.000 0.978 98 Q CA 1.069 56.899 55.803 0.044 0.000 0.844 98 Q CB -0.244 28.503 28.738 0.014 0.000 0.898 98 Q HN 0.424 nan 8.270 nan 0.000 0.426 99 L N 1.120 122.368 121.223 0.042 0.000 2.141 99 L HA -0.131 4.210 4.340 0.001 0.000 0.209 99 L C 1.774 178.710 176.870 0.109 0.000 1.094 99 L CA 1.735 56.608 54.840 0.054 0.000 0.763 99 L CB -0.201 41.848 42.059 -0.016 0.000 0.908 99 L HN -0.009 nan 8.230 nan 0.000 0.437 100 K N -0.432 120.033 120.400 0.108 0.000 2.057 100 K HA -0.204 4.116 4.320 0.001 0.000 0.207 100 K C 2.006 178.695 176.600 0.148 0.000 1.049 100 K CA 1.905 58.291 56.287 0.165 0.000 0.931 100 K CB -0.135 32.479 32.500 0.189 0.000 0.714 100 K HN 0.434 nan 8.250 nan 0.000 0.440 101 E N 0.011 120.286 120.200 0.125 0.000 2.077 101 E HA -0.189 4.162 4.350 0.001 0.000 0.193 101 E C 1.769 178.436 176.600 0.113 0.000 0.989 101 E CA 1.049 57.512 56.400 0.104 0.000 0.800 101 E CB -0.138 29.617 29.700 0.091 0.000 0.746 101 E HN 0.232 nan 8.360 nan 0.000 0.452 102 F N 1.301 121.246 119.950 -0.007 0.000 2.069 102 F HA -0.247 4.283 4.527 0.004 0.000 0.298 102 F C 1.900 177.679 175.800 -0.035 0.000 1.113 102 F CA 1.445 59.431 58.000 -0.023 0.000 1.214 102 F CB -0.077 38.902 39.000 -0.035 0.000 0.978 102 F HN -0.067 nan 8.300 nan 0.000 0.474 103 L N -0.019 121.205 121.223 0.001 0.000 2.046 103 L HA -0.241 4.099 4.340 0.001 0.000 0.208 103 L C 2.007 178.816 176.870 -0.101 0.000 1.077 103 L CA 1.467 56.224 54.840 -0.139 0.000 0.747 103 L CB -0.933 40.998 42.059 -0.214 0.000 0.896 103 L HN 0.105 nan 8.230 nan 0.000 0.432 104 D N 0.353 120.752 120.400 -0.002 0.000 2.218 104 D HA -0.143 4.497 4.640 0.001 0.000 0.204 104 D C 2.174 178.449 176.300 -0.043 0.000 0.976 104 D CA 1.299 55.311 54.000 0.020 0.000 0.853 104 D CB -0.034 40.801 40.800 0.060 0.000 0.939 104 D HN 0.328 nan 8.370 nan 0.000 0.481 105 A N 0.430 123.187 122.820 -0.105 0.000 2.015 105 A HA -0.106 4.215 4.320 0.001 0.000 0.219 105 A C 1.816 179.308 177.584 -0.152 0.000 1.163 105 A CA 1.023 52.984 52.037 -0.127 0.000 0.646 105 A CB -0.048 18.853 19.000 -0.166 0.000 0.806 105 A HN 0.166 nan 8.150 nan 0.000 0.448 106 N N -1.350 117.232 118.700 -0.197 0.000 2.273 106 N HA 0.226 4.967 4.740 0.001 0.000 0.192 106 N C 1.248 176.698 175.510 -0.100 0.000 1.132 106 N CA 0.282 53.226 53.050 -0.177 0.000 0.887 106 N CB 0.461 38.783 38.487 -0.276 0.000 1.048 106 N HN 0.393 nan 8.380 nan 0.000 0.490 107 L N 0.929 122.112 121.223 -0.067 0.000 2.435 107 L HA 0.347 4.688 4.340 0.001 0.000 0.195 107 L C 1.156 178.030 176.870 0.005 0.000 1.072 107 L CA 0.123 54.955 54.840 -0.014 0.000 0.833 107 L CB -0.566 41.510 42.059 0.028 0.000 1.081 107 L HN -0.089 nan 8.230 nan 0.000 0.485 108 A N 0.000 122.827 122.820 0.012 0.000 2.254 108 A HA 0.000 4.320 4.320 0.001 0.000 0.244 108 A CA 0.000 52.045 52.037 0.014 0.000 0.836 108 A CB 0.000 19.001 19.000 0.001 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486