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 3ij2_1_A DATA FIRST_RESID 8 DATA SEQUENCE HMGEFSVcDS VSVWVGDKTT ATDIKGKEVT VLAEVNINNS VFRQYFFETK DATA SEQUENCE cRASNPVESG cRGIDSKHWN SYcTTTHTFV KALTTDEKQA AWRFIRIDTA DATA SEQUENCE cVcVLSRKAT 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 8 H HA 0.000 nan 4.556 nan 0.000 0.296 8 H C 0.000 175.241 175.328 -0.145 0.000 0.993 8 H CA 0.000 55.983 56.048 -0.109 0.000 1.023 8 H CB 0.000 29.711 29.762 -0.086 0.000 1.292 9 M N 0.254 119.813 119.600 -0.068 0.000 2.412 9 M HA 0.280 4.760 4.480 -0.001 0.000 0.315 9 M C 1.118 177.349 176.300 -0.115 0.000 1.092 9 M CA 0.680 55.937 55.300 -0.072 0.000 0.974 9 M CB 0.799 33.364 32.600 -0.058 0.000 1.437 9 M HN 0.727 nan 8.290 nan 0.000 0.524 10 G N 1.415 110.068 108.800 -0.244 0.000 2.157 10 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.118 10 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.118 10 G C -0.436 174.069 174.900 -0.658 0.000 1.032 10 G CA -0.543 44.347 45.100 -0.351 0.000 0.697 10 G HN 0.444 nan 8.290 nan 0.000 0.495 11 E N -0.845 118.927 120.200 -0.713 0.000 2.244 11 E HA 0.775 5.125 4.350 -0.001 0.000 0.266 11 E C -0.943 175.265 176.600 -0.653 0.000 0.914 11 E CA -0.892 55.178 56.400 -0.551 0.000 0.794 11 E CB 1.492 31.005 29.700 -0.312 0.000 1.210 11 E HN 0.167 nan 8.360 nan 0.000 0.414 12 F N 0.633 120.682 119.950 0.165 0.000 2.557 12 F HA 0.234 4.761 4.527 -0.001 0.000 0.316 12 F C 0.432 176.325 175.800 0.155 0.000 1.141 12 F CA -1.155 56.948 58.000 0.172 0.000 0.922 12 F CB 1.648 40.694 39.000 0.076 0.000 1.194 12 F HN 0.339 nan 8.300 nan 0.000 0.443 13 S N 0.633 116.531 115.700 0.330 0.000 2.572 13 S HA 0.198 4.667 4.470 -0.001 0.000 0.267 13 S C 0.566 175.248 174.600 0.136 0.000 1.361 13 S CA -0.571 57.748 58.200 0.197 0.000 1.009 13 S CB 1.097 64.378 63.200 0.135 0.000 0.888 13 S HN 0.481 nan 8.310 nan 0.000 0.553 14 V N -0.482 119.477 119.914 0.076 0.000 3.431 14 V HA 0.187 4.307 4.120 -0.001 0.000 0.253 14 V C 0.483 176.588 176.094 0.018 0.000 1.184 14 V CA 0.051 62.373 62.300 0.038 0.000 1.104 14 V CB -0.099 31.728 31.823 0.007 0.000 0.799 14 V HN 0.951 nan 8.190 nan 0.000 0.462 15 c N 1.275 119.885 118.600 0.017 0.000 2.381 15 c HA 0.468 5.037 4.570 -0.001 0.000 0.328 15 c C -0.348 173.749 174.090 0.013 0.000 1.190 15 c CA -1.296 55.033 56.329 0.001 0.000 1.369 15 c CB 0.640 43.134 42.510 -0.026 0.000 2.029 15 c HN 0.408 nan 8.230 nan 0.000 0.448 16 D N 2.202 122.610 120.400 0.013 0.000 2.339 16 D HA 0.434 5.073 4.640 -0.001 0.000 0.245 16 D C 0.072 176.371 176.300 -0.002 0.000 1.115 16 D CA 0.526 54.533 54.000 0.012 0.000 0.917 16 D CB 1.503 42.310 40.800 0.013 0.000 1.192 16 D HN 0.689 nan 8.370 nan 0.000 0.428 17 S N -0.569 115.126 115.700 -0.008 0.000 2.546 17 S HA 0.623 5.093 4.470 -0.001 0.000 0.274 17 S C -1.016 173.564 174.600 -0.032 0.000 1.121 17 S CA -0.848 57.340 58.200 -0.020 0.000 0.887 17 S CB 1.721 64.912 63.200 -0.014 0.000 1.094 17 S HN 0.146 nan 8.310 nan 0.000 0.474 18 V N 2.388 122.271 119.914 -0.052 0.000 2.483 18 V HA 0.621 4.740 4.120 -0.001 0.000 0.297 18 V C -0.419 175.596 176.094 -0.133 0.000 1.027 18 V CA -0.498 61.760 62.300 -0.071 0.000 0.855 18 V CB 1.645 33.433 31.823 -0.058 0.000 0.995 18 V HN 1.028 nan 8.190 nan 0.000 0.424 19 S N 3.617 119.209 115.700 -0.181 0.000 2.549 19 S HA 0.877 5.347 4.470 -0.001 0.000 0.297 19 S C -0.480 173.852 174.600 -0.448 0.000 1.115 19 S CA -0.716 57.232 58.200 -0.419 0.000 1.059 19 S CB 2.218 65.129 63.200 -0.482 0.000 1.046 19 S HN 0.924 nan 8.310 nan 0.000 0.506 20 V N 1.330 120.857 119.914 -0.645 0.000 3.147 20 V HA 0.599 4.718 4.120 -0.001 0.000 0.299 20 V C -2.282 173.573 176.094 -0.399 0.000 1.302 20 V CA -1.062 61.025 62.300 -0.355 0.000 1.015 20 V CB 1.549 33.286 31.823 -0.144 0.000 1.086 20 V HN 0.981 nan 8.190 nan 0.000 0.437 21 W N 3.334 124.619 121.300 -0.024 0.000 2.322 21 W HA 0.632 5.292 4.660 -0.000 0.000 0.307 21 W C -0.073 176.520 176.519 0.123 0.000 1.220 21 W CA -0.356 57.066 57.345 0.129 0.000 1.210 21 W CB 1.705 31.308 29.460 0.237 0.000 1.223 21 W HN 0.469 nan 8.180 nan 0.000 0.511 22 V N 5.243 125.419 119.914 0.436 0.000 2.250 22 V HA 0.189 4.308 4.120 -0.001 0.000 0.268 22 V C 0.905 177.157 176.094 0.264 0.000 1.043 22 V CA -0.052 62.398 62.300 0.249 0.000 0.814 22 V CB 0.524 32.417 31.823 0.117 0.000 1.072 22 V HN 0.931 nan 8.190 nan 0.000 0.451 23 G N 2.092 110.940 108.800 0.080 0.000 2.408 23 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.215 23 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.215 23 G C 0.790 175.624 174.900 -0.110 0.000 1.156 23 G CA 0.277 45.221 45.100 -0.260 0.000 0.793 23 G HN 0.622 nan 8.290 nan 0.000 0.535 24 D N 0.565 120.939 120.400 -0.043 0.000 2.688 24 D HA 0.158 4.797 4.640 -0.001 0.000 0.228 24 D C -0.059 176.222 176.300 -0.031 0.000 1.116 24 D CA -0.098 53.882 54.000 -0.032 0.000 1.023 24 D CB -0.420 40.367 40.800 -0.022 0.000 1.100 24 D HN 0.179 nan 8.370 nan 0.000 0.487 25 K N 0.261 120.643 120.400 -0.029 0.000 2.323 25 K HA 0.358 4.677 4.320 -0.001 0.000 0.259 25 K C 0.565 177.117 176.600 -0.081 0.000 0.947 25 K CA -0.428 55.803 56.287 -0.093 0.000 0.819 25 K CB 1.104 33.465 32.500 -0.230 0.000 1.109 25 K HN 0.103 nan 8.250 nan 0.000 0.429 26 T N -1.569 112.931 114.554 -0.089 0.000 3.009 26 T HA 0.190 4.540 4.350 -0.001 0.000 0.267 26 T C 0.173 174.830 174.700 -0.071 0.000 0.942 26 T CA -0.124 61.938 62.100 -0.063 0.000 0.883 26 T CB 0.552 69.392 68.868 -0.046 0.000 1.192 26 T HN 0.412 nan 8.240 nan 0.000 0.524 27 T N 1.410 115.907 114.554 -0.095 0.000 2.909 27 T HA 0.851 5.201 4.350 -0.001 0.000 0.299 27 T C -1.066 173.561 174.700 -0.122 0.000 1.073 27 T CA -0.125 61.922 62.100 -0.089 0.000 0.999 27 T CB 1.951 70.776 68.868 -0.073 0.000 1.098 27 T HN 0.628 nan 8.240 nan 0.000 0.477 28 A N 1.336 124.097 122.820 -0.100 0.000 2.506 28 A HA 0.866 5.186 4.320 -0.001 0.000 0.305 28 A C -1.313 176.231 177.584 -0.067 0.000 1.166 28 A CA -0.888 51.082 52.037 -0.113 0.000 0.638 28 A CB 1.045 19.962 19.000 -0.139 0.000 1.336 28 A HN 0.672 nan 8.150 nan 0.000 0.493 29 T N 1.285 115.803 114.554 -0.059 0.000 2.809 29 T HA 0.491 4.840 4.350 -0.001 0.000 0.284 29 T C -0.818 173.913 174.700 0.052 0.000 0.992 29 T CA -0.332 61.758 62.100 -0.017 0.000 0.957 29 T CB 1.194 70.035 68.868 -0.045 0.000 0.942 29 T HN 0.668 nan 8.240 nan 0.000 0.439 30 D N 1.773 122.218 120.400 0.075 0.000 2.629 30 D HA -0.073 4.567 4.640 -0.001 0.000 0.228 30 D C 1.250 177.666 176.300 0.193 0.000 1.127 30 D CA -0.036 54.042 54.000 0.130 0.000 0.855 30 D CB 0.491 41.348 40.800 0.096 0.000 1.180 30 D HN 0.609 nan 8.370 nan 0.000 0.484 31 I N 3.428 124.172 120.570 0.290 0.000 2.194 31 I HA -0.319 3.850 4.170 -0.001 0.000 0.246 31 I C 1.697 177.916 176.117 0.170 0.000 1.093 31 I CA 1.265 62.772 61.300 0.345 0.000 1.355 31 I CB 0.098 38.213 38.000 0.191 0.000 1.046 31 I HN 0.298 nan 8.210 nan 0.000 0.413 32 K N 1.069 121.533 120.400 0.107 0.000 2.286 32 K HA -0.112 4.207 4.320 -0.001 0.000 0.203 32 K C 1.491 178.134 176.600 0.072 0.000 1.045 32 K CA 1.207 57.533 56.287 0.064 0.000 0.935 32 K CB -0.700 31.832 32.500 0.054 0.000 0.737 32 K HN 0.725 nan 8.250 nan 0.000 0.460 33 G N 0.894 109.750 108.800 0.094 0.000 2.175 33 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.182 33 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.182 33 G C -0.101 174.831 174.900 0.052 0.000 1.003 33 G CA -0.137 45.009 45.100 0.076 0.000 0.666 33 G HN 0.257 nan 8.290 nan 0.000 0.506 34 K N 1.229 121.662 120.400 0.054 0.000 2.263 34 K HA 0.439 4.759 4.320 -0.001 0.000 0.282 34 K C 0.654 177.270 176.600 0.027 0.000 1.089 34 K CA -0.549 55.760 56.287 0.037 0.000 0.907 34 K CB 0.466 32.989 32.500 0.038 0.000 1.148 34 K HN 0.246 nan 8.250 nan 0.000 0.470 35 E N 2.527 122.734 120.200 0.012 0.000 2.696 35 E HA -0.081 4.269 4.350 -0.001 0.000 0.270 35 E C -1.080 175.519 176.600 -0.001 0.000 0.958 35 E CA 0.507 56.906 56.400 -0.002 0.000 0.964 35 E CB 0.510 30.205 29.700 -0.008 0.000 0.948 35 E HN 0.298 nan 8.360 nan 0.000 0.472 36 V N 2.733 122.640 119.914 -0.011 0.000 3.279 36 V HA 0.586 4.705 4.120 -0.001 0.000 0.296 36 V C -1.161 174.916 176.094 -0.029 0.000 1.470 36 V CA 0.109 62.401 62.300 -0.013 0.000 1.065 36 V CB 2.400 34.225 31.823 0.003 0.000 1.124 36 V HN 0.973 nan 8.190 nan 0.000 0.461 37 T N 0.266 114.801 114.554 -0.031 0.000 2.912 37 T HA 0.866 5.215 4.350 -0.001 0.000 0.288 37 T C -0.575 174.098 174.700 -0.044 0.000 1.030 37 T CA -0.612 61.463 62.100 -0.042 0.000 1.020 37 T CB 1.660 70.504 68.868 -0.039 0.000 1.056 37 T HN 0.724 nan 8.240 nan 0.000 0.480 38 V N 1.069 120.955 119.914 -0.048 0.000 3.267 38 V HA 0.632 4.752 4.120 -0.001 0.000 0.317 38 V C -0.449 175.625 176.094 -0.033 0.000 1.131 38 V CA -1.168 61.113 62.300 -0.033 0.000 1.031 38 V CB 1.258 33.065 31.823 -0.026 0.000 1.159 38 V HN 0.736 nan 8.190 nan 0.000 0.454 39 L N 0.131 121.342 121.223 -0.021 0.000 2.334 39 L HA 0.846 5.185 4.340 -0.001 0.000 0.272 39 L C 0.480 177.355 176.870 0.008 0.000 1.020 39 L CA 0.585 55.409 54.840 -0.027 0.000 0.812 39 L CB 1.326 43.343 42.059 -0.070 0.000 1.264 39 L HN 0.856 nan 8.230 nan 0.000 0.439 40 A N 0.766 123.591 122.820 0.008 0.000 1.873 40 A HA 0.277 4.597 4.320 -0.001 0.000 0.188 40 A C 1.513 179.120 177.584 0.039 0.000 2.054 40 A CA 0.056 52.103 52.037 0.016 0.000 1.506 40 A CB -0.400 18.599 19.000 -0.002 0.000 1.084 40 A HN 0.658 nan 8.150 nan 0.000 0.620 41 E N 0.272 120.492 120.200 0.033 0.000 2.049 41 E HA -0.070 4.279 4.350 -0.001 0.000 0.198 41 E C 0.024 176.684 176.600 0.101 0.000 1.007 41 E CA 1.595 58.026 56.400 0.051 0.000 0.809 41 E CB -0.331 29.389 29.700 0.033 0.000 0.749 41 E HN 0.422 nan 8.360 nan 0.000 0.450 42 V N 2.100 122.068 119.914 0.090 0.000 5.482 42 V HA -0.282 3.837 4.120 -0.001 0.000 0.262 42 V C -0.123 176.106 176.094 0.225 0.000 0.664 42 V CA 1.127 63.507 62.300 0.134 0.000 0.609 42 V CB -2.188 29.710 31.823 0.125 0.000 0.306 42 V HN 0.349 nan 8.190 nan 0.000 0.731 43 N N 0.894 119.670 118.700 0.126 0.000 2.938 43 N HA 0.193 4.933 4.740 -0.001 0.000 0.286 43 N C 0.265 175.840 175.510 0.108 0.000 1.316 43 N CA -0.185 52.922 53.050 0.095 0.000 1.063 43 N CB 0.019 38.532 38.487 0.044 0.000 1.388 43 N HN 0.690 nan 8.380 nan 0.000 0.545 44 I N 1.540 122.234 120.570 0.207 0.000 2.347 44 I HA 0.040 4.210 4.170 -0.001 0.000 0.294 44 I C 0.106 176.346 176.117 0.206 0.000 1.090 44 I CA -0.064 61.358 61.300 0.204 0.000 1.314 44 I CB 0.206 38.336 38.000 0.218 0.000 1.423 44 I HN 0.359 nan 8.210 nan 0.000 0.503 45 N N 4.930 123.682 118.700 0.086 0.000 3.102 45 N HA -0.170 4.570 4.740 -0.001 0.000 0.228 45 N C 0.260 175.752 175.510 -0.030 0.000 0.990 45 N CA 0.372 53.440 53.050 0.030 0.000 0.969 45 N CB -1.200 37.311 38.487 0.041 0.000 1.081 45 N HN 0.717 nan 8.380 nan 0.000 0.541 46 N N -1.950 116.737 118.700 -0.022 0.000 2.936 46 N HA -0.182 4.558 4.740 -0.001 0.000 0.236 46 N C 0.254 175.715 175.510 -0.080 0.000 0.930 46 N CA 1.546 54.572 53.050 -0.039 0.000 0.966 46 N CB -1.389 37.078 38.487 -0.033 0.000 1.090 46 N HN 0.808 nan 8.380 nan 0.000 0.592 47 S N -1.087 114.521 115.700 -0.153 0.000 2.646 47 S HA 0.643 5.112 4.470 -0.001 0.000 0.273 47 S C 1.483 175.978 174.600 -0.176 0.000 1.168 47 S CA 0.105 58.151 58.200 -0.257 0.000 1.013 47 S CB 1.725 64.572 63.200 -0.589 0.000 1.098 47 S HN 0.470 nan 8.310 nan 0.000 0.544 48 V N -3.925 115.878 119.914 -0.184 0.000 3.485 48 V HA 0.348 4.468 4.120 -0.001 0.000 0.280 48 V C 0.861 177.016 176.094 0.103 0.000 1.495 48 V CA -0.188 62.100 62.300 -0.020 0.000 1.018 48 V CB -1.665 30.163 31.823 0.007 0.000 0.818 48 V HN 0.790 nan 8.190 nan 0.000 0.436 49 F N 0.772 120.751 119.950 0.048 0.000 2.944 49 F HA -0.287 4.240 4.527 -0.001 0.000 0.240 49 F C 1.268 177.129 175.800 0.102 0.000 1.478 49 F CA 2.446 60.487 58.000 0.068 0.000 1.867 49 F CB -1.333 37.698 39.000 0.052 0.000 0.505 49 F HN 0.553 nan 8.300 nan 0.000 0.300 50 R N -0.649 120.059 120.500 0.346 0.000 4.826 50 R HA -0.050 4.290 4.340 -0.001 0.000 0.343 50 R C -1.621 174.799 176.300 0.201 0.000 1.027 50 R CA 0.038 56.238 56.100 0.166 0.000 1.316 50 R CB -0.734 29.585 30.300 0.033 0.000 2.411 50 R HN 0.612 nan 8.270 nan 0.000 0.712 51 Q N 2.278 122.141 119.800 0.104 0.000 2.341 51 Q HA 0.422 4.762 4.340 -0.001 0.000 0.268 51 Q C -1.111 174.959 176.000 0.117 0.000 1.013 51 Q CA -0.556 55.338 55.803 0.152 0.000 0.798 51 Q CB 1.629 30.493 28.738 0.210 0.000 1.253 51 Q HN 0.378 nan 8.270 nan 0.000 0.457 52 Y N 1.532 121.836 120.300 0.007 0.000 2.376 52 Y HA 0.577 5.127 4.550 -0.001 0.000 0.325 52 Y C -0.186 175.756 175.900 0.071 0.000 1.199 52 Y CA -0.636 57.608 58.100 0.240 0.000 1.206 52 Y CB 1.129 39.711 38.460 0.204 0.000 1.229 52 Y HN 0.470 nan 8.280 nan 0.000 0.480 53 F N 0.853 121.158 119.950 0.592 0.000 2.613 53 F HA 0.385 4.911 4.527 -0.000 0.000 0.314 53 F C -1.201 174.569 175.800 -0.051 0.000 1.075 53 F CA -1.137 57.045 58.000 0.302 0.000 0.945 53 F CB 1.691 40.767 39.000 0.127 0.000 1.310 53 F HN 0.283 nan 8.300 nan 0.000 0.467 54 F N 2.404 122.137 119.950 -0.362 0.000 2.325 54 F HA 0.405 4.931 4.527 -0.001 0.000 0.369 54 F C -0.239 175.370 175.800 -0.318 0.000 1.095 54 F CA -0.235 57.283 58.000 -0.804 0.000 1.082 54 F CB 0.369 38.705 39.000 -1.107 0.000 1.289 54 F HN 0.407 nan 8.300 nan 0.000 0.462 55 E N 3.380 123.298 120.200 -0.470 0.000 2.266 55 E HA 0.427 4.777 4.350 -0.001 0.000 0.277 55 E C -0.766 175.584 176.600 -0.415 0.000 1.018 55 E CA -0.567 55.651 56.400 -0.302 0.000 0.840 55 E CB 1.712 31.295 29.700 -0.196 0.000 1.082 55 E HN 0.451 nan 8.360 nan 0.000 0.395 56 T N 2.930 117.349 114.554 -0.225 0.000 2.921 56 T HA 0.436 4.786 4.350 -0.001 0.000 0.297 56 T C -0.583 174.060 174.700 -0.095 0.000 1.013 56 T CA -0.871 61.121 62.100 -0.179 0.000 0.990 56 T CB 1.527 70.332 68.868 -0.105 0.000 1.023 56 T HN 0.289 nan 8.240 nan 0.000 0.447 57 K N 0.378 120.726 120.400 -0.086 0.000 2.283 57 K HA 0.700 5.020 4.320 -0.001 0.000 0.257 57 K C -0.977 175.599 176.600 -0.041 0.000 1.066 57 K CA -0.861 55.395 56.287 -0.052 0.000 0.891 57 K CB 1.472 33.942 32.500 -0.049 0.000 1.438 57 K HN 0.509 nan 8.250 nan 0.000 0.464 58 c N 2.107 120.691 118.600 -0.027 0.000 2.435 58 c HA 0.250 4.820 4.570 -0.001 0.000 0.375 58 c C 2.049 176.130 174.090 -0.015 0.000 1.281 58 c CA -0.390 55.927 56.329 -0.020 0.000 1.963 58 c CB 0.141 42.644 42.510 -0.012 0.000 2.490 58 c HN 0.817 nan 8.230 nan 0.000 0.557 59 R N 1.463 121.955 120.500 -0.013 0.000 2.113 59 R HA -0.080 4.260 4.340 -0.001 0.000 0.244 59 R C 0.617 176.916 176.300 -0.000 0.000 1.142 59 R CA 1.939 58.035 56.100 -0.007 0.000 0.953 59 R CB 0.042 30.340 30.300 -0.003 0.000 0.860 59 R HN 0.928 nan 8.270 nan 0.000 0.438 60 A N -2.930 119.893 122.820 0.005 0.000 2.515 60 A HA 0.355 4.675 4.320 -0.001 0.000 0.292 60 A C 0.520 178.120 177.584 0.026 0.000 1.065 60 A CA -0.256 51.790 52.037 0.015 0.000 0.641 60 A CB 0.651 19.660 19.000 0.015 0.000 1.306 60 A HN 0.121 nan 8.150 nan 0.000 0.441 61 S N 0.314 116.041 115.700 0.045 0.000 2.338 61 S HA -0.054 4.416 4.470 -0.001 0.000 0.218 61 S C 0.590 175.236 174.600 0.076 0.000 1.032 61 S CA 1.734 59.982 58.200 0.080 0.000 0.999 61 S CB -0.343 62.923 63.200 0.111 0.000 0.905 61 S HN 0.659 nan 8.310 nan 0.000 0.439 62 N N 1.594 120.331 118.700 0.061 0.000 2.816 62 N HA 0.306 5.046 4.740 -0.001 0.000 0.236 62 N C -2.243 173.287 175.510 0.033 0.000 1.076 62 N CA -1.727 51.355 53.050 0.054 0.000 0.902 62 N CB 1.246 39.765 38.487 0.054 0.000 1.149 62 N HN 0.180 nan 8.380 nan 0.000 0.506 63 P HA -0.072 nan 4.420 nan 0.000 0.228 63 P C -0.149 177.157 177.300 0.011 0.000 1.151 63 P CA 0.755 63.865 63.100 0.015 0.000 0.770 63 P CB 0.620 32.328 31.700 0.013 0.000 0.786 64 V N -0.974 118.949 119.914 0.016 0.000 3.141 64 V HA 0.202 4.321 4.120 -0.001 0.000 0.312 64 V C 1.281 177.386 176.094 0.018 0.000 1.157 64 V CA -0.607 61.700 62.300 0.011 0.000 1.041 64 V CB 1.907 33.734 31.823 0.007 0.000 1.071 64 V HN -0.317 nan 8.190 nan 0.000 0.441 65 E N 1.094 121.302 120.200 0.013 0.000 2.204 65 E HA -0.152 4.197 4.350 -0.001 0.000 0.195 65 E C 2.076 178.690 176.600 0.023 0.000 0.990 65 E CA 1.538 57.947 56.400 0.015 0.000 0.821 65 E CB -0.152 29.552 29.700 0.008 0.000 0.750 65 E HN 0.820 nan 8.360 nan 0.000 0.477 66 S N -1.345 114.370 115.700 0.026 0.000 2.496 66 S HA 0.249 4.719 4.470 -0.001 0.000 0.224 66 S C 1.228 175.864 174.600 0.059 0.000 0.996 66 S CA 0.638 58.861 58.200 0.038 0.000 0.927 66 S CB 0.178 63.399 63.200 0.035 0.000 0.774 66 S HN 0.356 nan 8.310 nan 0.000 0.524 67 G N 0.253 109.087 108.800 0.057 0.000 2.390 67 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.202 67 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.202 67 G C -0.246 174.686 174.900 0.055 0.000 1.210 67 G CA -0.442 44.704 45.100 0.077 0.000 1.271 67 G HN 0.658 nan 8.290 nan 0.000 0.543 68 c N 1.345 119.974 118.600 0.049 0.000 2.649 68 c HA 0.629 5.199 4.570 -0.001 0.000 0.377 68 c C 1.338 175.437 174.090 0.015 0.000 1.321 68 c CA -0.183 56.157 56.329 0.019 0.000 2.368 68 c CB 0.480 42.987 42.510 -0.004 0.000 2.597 68 c HN 0.682 nan 8.230 nan 0.000 0.678 69 R N 0.791 121.296 120.500 0.008 0.000 2.309 69 R HA 0.385 4.724 4.340 -0.001 0.000 0.331 69 R C 0.930 177.231 176.300 0.001 0.000 1.116 69 R CA 1.036 57.138 56.100 0.004 0.000 0.970 69 R CB -0.517 29.787 30.300 0.007 0.000 1.024 69 R HN 1.196 nan 8.270 nan 0.000 0.472 70 G N 4.935 113.734 108.800 -0.002 0.000 2.142 70 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.225 70 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.225 70 G C 0.179 175.078 174.900 -0.001 0.000 1.015 70 G CA 0.088 45.187 45.100 -0.002 0.000 0.716 70 G HN 0.627 nan 8.290 nan 0.000 0.508 71 I N -1.617 118.954 120.570 0.002 0.000 3.211 71 I HA 0.652 4.822 4.170 -0.001 0.000 0.297 71 I C -0.050 176.097 176.117 0.050 0.000 1.095 71 I CA -0.943 60.352 61.300 -0.008 0.000 1.239 71 I CB 0.771 38.758 38.000 -0.022 0.000 1.455 71 I HN 0.010 nan 8.210 nan 0.000 0.630 72 D N 2.024 122.487 120.400 0.106 0.000 2.470 72 D HA 0.123 4.762 4.640 -0.001 0.000 0.226 72 D C 1.158 177.602 176.300 0.240 0.000 1.196 72 D CA 0.063 54.185 54.000 0.203 0.000 0.979 72 D CB 0.195 41.210 40.800 0.359 0.000 1.059 72 D HN 0.562 nan 8.370 nan 0.000 0.515 73 S N 2.820 118.589 115.700 0.115 0.000 2.493 73 S HA -0.230 4.240 4.470 -0.001 0.000 0.243 73 S C 1.704 176.319 174.600 0.025 0.000 0.991 73 S CA 0.687 58.940 58.200 0.089 0.000 0.957 73 S CB -0.026 63.200 63.200 0.042 0.000 0.756 73 S HN 0.483 nan 8.310 nan 0.000 0.521 74 K N 0.860 121.215 120.400 -0.075 0.000 2.228 74 K HA -0.009 4.311 4.320 -0.001 0.000 0.202 74 K C 1.324 177.675 176.600 -0.416 0.000 1.051 74 K CA 1.131 57.242 56.287 -0.293 0.000 0.960 74 K CB -0.051 32.161 32.500 -0.480 0.000 0.743 74 K HN 0.642 nan 8.250 nan 0.000 0.458 75 H N -3.082 115.988 119.070 -0.000 0.000 3.017 75 H HA 0.211 4.766 4.556 -0.001 0.000 0.255 75 H C -0.795 174.227 175.328 -0.509 0.000 0.990 75 H CA -0.437 55.438 56.048 -0.289 0.000 1.205 75 H CB 0.494 30.009 29.762 -0.412 0.000 1.460 75 H HN 0.013 nan 8.280 nan 0.000 0.478 76 W N 1.861 123.223 121.300 0.104 0.000 2.702 76 W HA 0.407 5.067 4.660 -0.001 0.000 0.331 76 W C -0.655 175.896 176.519 0.054 0.000 1.049 76 W CA -0.890 56.502 57.345 0.080 0.000 1.230 76 W CB 0.964 30.472 29.460 0.080 0.000 1.408 76 W HN -0.090 nan 8.180 nan 0.000 0.492 77 N N 1.551 120.422 118.700 0.285 0.000 2.508 77 N HA 0.569 5.309 4.740 -0.001 0.000 0.285 77 N C -0.592 175.074 175.510 0.259 0.000 1.144 77 N CA -0.317 52.857 53.050 0.206 0.000 0.978 77 N CB 1.759 40.321 38.487 0.125 0.000 1.180 77 N HN 0.432 nan 8.380 nan 0.000 0.484 78 S N -0.093 115.741 115.700 0.224 0.000 2.579 78 S HA 0.747 5.217 4.470 -0.001 0.000 0.272 78 S C -1.482 173.309 174.600 0.319 0.000 1.141 78 S CA -0.926 57.420 58.200 0.245 0.000 0.843 78 S CB 1.737 65.017 63.200 0.134 0.000 1.122 78 S HN 0.616 nan 8.310 nan 0.000 0.468 79 Y N -2.161 118.157 120.300 0.030 0.000 2.424 79 Y HA 0.678 5.227 4.550 -0.001 0.000 0.323 79 Y C -1.270 174.636 175.900 0.010 0.000 1.174 79 Y CA -1.896 56.216 58.100 0.020 0.000 1.060 79 Y CB -0.134 38.339 38.460 0.022 0.000 1.314 79 Y HN 0.880 nan 8.280 nan 0.000 0.439 80 c N 3.081 121.616 118.600 -0.107 0.000 2.452 80 c HA 0.840 5.410 4.570 -0.001 0.000 0.379 80 c C 0.384 174.352 174.090 -0.205 0.000 1.275 80 c CA 0.034 56.243 56.329 -0.199 0.000 2.056 80 c CB 0.438 42.900 42.510 -0.080 0.000 2.506 80 c HN 0.930 nan 8.230 nan 0.000 0.560 81 T N 1.278 115.674 114.554 -0.263 0.000 2.864 81 T HA 0.495 4.844 4.350 -0.001 0.000 0.289 81 T C -0.275 174.355 174.700 -0.116 0.000 1.082 81 T CA -0.334 61.669 62.100 -0.162 0.000 1.009 81 T CB 1.764 70.505 68.868 -0.211 0.000 1.234 81 T HN 0.626 nan 8.240 nan 0.000 0.526 82 T N 2.053 116.566 114.554 -0.069 0.000 2.867 82 T HA 0.579 4.928 4.350 -0.001 0.000 0.282 82 T C -0.356 174.256 174.700 -0.146 0.000 1.000 82 T CA -0.387 61.679 62.100 -0.057 0.000 1.042 82 T CB 1.118 69.997 68.868 0.019 0.000 0.973 82 T HN 0.509 nan 8.240 nan 0.000 0.465 83 T N 3.332 117.803 114.554 -0.138 0.000 2.794 83 T HA 0.430 4.779 4.350 -0.001 0.000 0.280 83 T C -0.338 174.282 174.700 -0.134 0.000 0.987 83 T CA -0.635 61.325 62.100 -0.234 0.000 0.993 83 T CB 0.446 69.236 68.868 -0.130 0.000 0.939 83 T HN 0.584 nan 8.240 nan 0.000 0.449 84 H N 0.337 119.356 119.070 -0.084 0.000 2.559 84 H HA 0.803 5.359 4.556 -0.001 0.000 0.343 84 H C 0.454 175.674 175.328 -0.179 0.000 1.209 84 H CA -0.950 54.999 56.048 -0.165 0.000 1.287 84 H CB 1.535 31.143 29.762 -0.256 0.000 1.650 84 H HN 0.563 nan 8.280 nan 0.000 0.567 85 T N -0.083 114.389 114.554 -0.137 0.000 2.762 85 T HA 0.493 4.843 4.350 -0.001 0.000 0.301 85 T C -1.950 172.579 174.700 -0.285 0.000 1.299 85 T CA -0.785 61.265 62.100 -0.084 0.000 1.005 85 T CB 0.793 69.701 68.868 0.067 0.000 1.377 85 T HN 0.377 nan 8.240 nan 0.000 0.504 86 F N 1.033 121.105 119.950 0.204 0.000 2.532 86 F HA 0.757 5.283 4.527 -0.001 0.000 0.321 86 F C -0.248 175.752 175.800 0.334 0.000 1.089 86 F CA -0.745 57.428 58.000 0.289 0.000 0.926 86 F CB 2.351 41.560 39.000 0.348 0.000 1.168 86 F HN 0.317 nan 8.300 nan 0.000 0.459 87 V N 1.776 121.938 119.914 0.413 0.000 2.735 87 V HA 0.383 4.502 4.120 -0.001 0.000 0.310 87 V C -0.429 175.498 176.094 -0.279 0.000 1.061 87 V CA -1.447 60.953 62.300 0.166 0.000 0.913 87 V CB 1.958 33.912 31.823 0.218 0.000 1.005 87 V HN 0.626 nan 8.190 nan 0.000 0.428 88 K N 2.216 122.163 120.400 -0.756 0.000 2.339 88 K HA 0.676 4.996 4.320 -0.001 0.000 0.286 88 K C -0.268 176.229 176.600 -0.172 0.000 1.050 88 K CA 0.199 55.936 56.287 -0.916 0.000 0.956 88 K CB 0.764 32.747 32.500 -0.860 0.000 0.990 88 K HN 1.015 nan 8.250 nan 0.000 0.475 89 A N 3.609 126.492 122.820 0.105 0.000 2.599 89 A HA 0.423 4.743 4.320 -0.001 0.000 0.290 89 A C -2.005 175.811 177.584 0.388 0.000 1.101 89 A CA -0.856 51.397 52.037 0.361 0.000 0.674 89 A CB 0.975 20.223 19.000 0.414 0.000 1.277 89 A HN 0.560 nan 8.150 nan 0.000 0.419 90 L N 1.885 123.196 121.223 0.147 0.000 2.281 90 L HA 0.610 4.950 4.340 -0.001 0.000 0.285 90 L C 0.771 177.542 176.870 -0.165 0.000 1.074 90 L CA 0.861 55.489 54.840 -0.353 0.000 0.817 90 L CB 0.522 42.120 42.059 -0.768 0.000 1.168 90 L HN 1.029 nan 8.230 nan 0.000 0.434 91 T N 0.636 115.097 114.554 -0.154 0.000 2.905 91 T HA 0.704 5.053 4.350 -0.001 0.000 0.283 91 T C -0.213 174.421 174.700 -0.109 0.000 1.031 91 T CA -0.511 61.541 62.100 -0.080 0.000 1.002 91 T CB 1.721 70.581 68.868 -0.013 0.000 1.200 91 T HN 0.594 nan 8.240 nan 0.000 0.560 92 T N 0.789 115.301 114.554 -0.070 0.000 3.186 92 T HA 0.332 4.681 4.350 -0.001 0.000 0.320 92 T C -1.890 172.788 174.700 -0.038 0.000 0.955 92 T CA -0.614 61.447 62.100 -0.065 0.000 1.030 92 T CB 0.856 69.680 68.868 -0.074 0.000 1.013 92 T HN 0.662 nan 8.240 nan 0.000 0.454 93 D N 4.727 125.110 120.400 -0.028 0.000 2.479 93 D HA 0.403 5.043 4.640 -0.001 0.000 0.218 93 D C 0.772 177.062 176.300 -0.017 0.000 1.131 93 D CA 0.309 54.300 54.000 -0.015 0.000 0.916 93 D CB 0.267 41.066 40.800 -0.003 0.000 1.022 93 D HN 0.863 nan 8.370 nan 0.000 0.515 94 E N 1.233 121.422 120.200 -0.019 0.000 3.045 94 E HA -0.341 4.009 4.350 -0.001 0.000 0.350 94 E C 1.084 177.671 176.600 -0.022 0.000 1.445 94 E CA 1.351 57.741 56.400 -0.017 0.000 1.442 94 E CB -0.600 29.093 29.700 -0.012 0.000 1.762 94 E HN 0.378 nan 8.360 nan 0.000 0.524 95 K N 0.959 121.348 120.400 -0.019 0.000 2.031 95 K HA -0.056 4.263 4.320 -0.001 0.000 0.205 95 K C 0.563 177.146 176.600 -0.028 0.000 1.049 95 K CA 1.254 57.528 56.287 -0.021 0.000 0.939 95 K CB -0.150 32.342 32.500 -0.015 0.000 0.717 95 K HN 0.174 nan 8.250 nan 0.000 0.438 96 Q N 0.093 119.877 119.800 -0.026 0.000 2.288 96 Q HA 0.411 4.750 4.340 -0.001 0.000 0.254 96 Q C -0.982 174.989 176.000 -0.048 0.000 0.932 96 Q CA -0.147 55.637 55.803 -0.032 0.000 0.902 96 Q CB 1.755 30.481 28.738 -0.019 0.000 1.203 96 Q HN 0.273 nan 8.270 nan 0.000 0.415 97 A N 1.243 124.019 122.820 -0.073 0.000 2.411 97 A HA 0.820 5.140 4.320 -0.001 0.000 0.285 97 A C -1.069 176.418 177.584 -0.163 0.000 1.129 97 A CA -0.227 51.741 52.037 -0.114 0.000 0.736 97 A CB 0.779 19.698 19.000 -0.136 0.000 1.186 97 A HN 0.709 nan 8.150 nan 0.000 0.445 98 A N 1.481 124.211 122.820 -0.150 0.000 2.475 98 A HA 0.853 5.173 4.320 -0.001 0.000 0.281 98 A C -1.330 176.135 177.584 -0.198 0.000 1.263 98 A CA -0.806 51.124 52.037 -0.178 0.000 0.776 98 A CB 0.551 19.543 19.000 -0.013 0.000 1.347 98 A HN 0.869 nan 8.150 nan 0.000 0.443 99 W N 0.586 121.893 121.300 0.011 0.000 2.266 99 W HA 0.630 5.290 4.660 -0.001 0.000 0.317 99 W C 0.731 177.275 176.519 0.043 0.000 1.310 99 W CA 0.329 57.678 57.345 0.006 0.000 1.207 99 W CB 0.657 30.114 29.460 -0.005 0.000 1.199 99 W HN 0.597 nan 8.180 nan 0.000 0.544 100 R N 1.424 122.087 120.500 0.272 0.000 2.781 100 R HA 0.520 4.860 4.340 -0.001 0.000 0.269 100 R C -1.613 174.811 176.300 0.207 0.000 1.025 100 R CA -1.302 54.954 56.100 0.260 0.000 0.914 100 R CB 1.673 32.086 30.300 0.189 0.000 1.236 100 R HN 0.260 nan 8.270 nan 0.000 0.465 101 F N 2.634 122.698 119.950 0.190 0.000 2.405 101 F HA 0.454 4.981 4.527 -0.001 0.000 0.355 101 F C 0.469 176.438 175.800 0.283 0.000 1.121 101 F CA -0.636 57.509 58.000 0.242 0.000 1.112 101 F CB 1.067 40.192 39.000 0.207 0.000 1.126 101 F HN 0.222 nan 8.300 nan 0.000 0.481 102 I N 1.620 122.402 120.570 0.352 0.000 2.474 102 I HA 0.527 4.696 4.170 -0.001 0.000 0.294 102 I C -0.253 175.915 176.117 0.084 0.000 1.005 102 I CA -1.093 60.329 61.300 0.204 0.000 1.113 102 I CB 1.911 39.960 38.000 0.081 0.000 1.289 102 I HN 0.585 nan 8.210 nan 0.000 0.436 103 R N 7.640 128.090 120.500 -0.083 0.000 2.893 103 R HA 0.393 4.732 4.340 -0.001 0.000 0.243 103 R C -0.602 175.515 176.300 -0.306 0.000 1.481 103 R CA -0.414 55.442 56.100 -0.405 0.000 1.250 103 R CB -0.143 29.913 30.300 -0.406 0.000 1.213 103 R HN 0.869 nan 8.270 nan 0.000 0.609 104 I N 0.199 120.652 120.570 -0.194 0.000 2.440 104 I HA 0.322 4.491 4.170 -0.001 0.000 0.294 104 I C -0.414 175.660 176.117 -0.071 0.000 0.995 104 I CA -0.820 60.403 61.300 -0.129 0.000 1.306 104 I CB 1.088 39.063 38.000 -0.042 0.000 1.407 104 I HN 0.231 nan 8.210 nan 0.000 0.501 105 D N 3.737 124.101 120.400 -0.059 0.000 2.423 105 D HA 0.080 4.719 4.640 -0.001 0.000 0.238 105 D C 0.554 176.850 176.300 -0.006 0.000 1.142 105 D CA 0.225 54.229 54.000 0.006 0.000 0.884 105 D CB 1.662 42.454 40.800 -0.012 0.000 1.199 105 D HN 0.833 nan 8.370 nan 0.000 0.438 106 T N -1.443 113.118 114.554 0.012 0.000 3.123 106 T HA 0.434 4.784 4.350 -0.001 0.000 0.266 106 T C -0.477 174.242 174.700 0.032 0.000 0.873 106 T CA 0.524 62.645 62.100 0.034 0.000 0.854 106 T CB 0.316 69.217 68.868 0.055 0.000 1.254 106 T HN 0.609 nan 8.240 nan 0.000 0.570 107 A N -0.220 122.601 122.820 0.002 0.000 2.540 107 A HA 0.657 4.977 4.320 -0.001 0.000 0.291 107 A C -1.597 175.968 177.584 -0.031 0.000 1.083 107 A CA -0.444 51.589 52.037 -0.006 0.000 0.650 107 A CB 0.828 19.831 19.000 0.006 0.000 1.292 107 A HN 0.397 nan 8.150 nan 0.000 0.435 108 c N 1.020 119.601 118.600 -0.032 0.000 2.381 108 c HA 0.792 5.361 4.570 -0.001 0.000 0.328 108 c C -0.943 173.112 174.090 -0.058 0.000 1.190 108 c CA -0.198 56.101 56.329 -0.049 0.000 1.369 108 c CB -0.185 42.302 42.510 -0.038 0.000 2.029 108 c HN 1.553 nan 8.230 nan 0.000 0.448 109 V N 6.870 126.729 119.914 -0.093 0.000 2.789 109 V HA 0.649 4.769 4.120 -0.001 0.000 0.311 109 V C 0.057 176.053 176.094 -0.163 0.000 1.073 109 V CA -0.429 61.809 62.300 -0.103 0.000 0.921 109 V CB 1.646 33.411 31.823 -0.096 0.000 1.009 109 V HN 1.158 nan 8.190 nan 0.000 0.426 110 c N 6.426 124.938 118.600 -0.146 0.000 2.605 110 c HA 0.763 5.332 4.570 -0.001 0.000 0.404 110 c C -0.127 173.841 174.090 -0.203 0.000 1.284 110 c CA -0.003 56.216 56.329 -0.182 0.000 2.199 110 c CB 0.244 42.689 42.510 -0.108 0.000 2.647 110 c HN 0.804 nan 8.230 nan 0.000 0.604 111 V N 7.683 127.441 119.914 -0.259 0.000 2.482 111 V HA 0.359 4.478 4.120 -0.001 0.000 0.295 111 V C 0.061 176.190 176.094 0.058 0.000 1.026 111 V CA -0.329 61.875 62.300 -0.159 0.000 0.856 111 V CB 1.105 32.728 31.823 -0.332 0.000 1.001 111 V HN 0.817 nan 8.190 nan 0.000 0.424 112 L N 3.526 124.788 121.223 0.066 0.000 2.439 112 L HA 0.829 5.168 4.340 -0.001 0.000 0.259 112 L C 0.383 177.450 176.870 0.329 0.000 1.129 112 L CA -0.140 54.810 54.840 0.182 0.000 0.803 112 L CB 1.619 43.675 42.059 -0.004 0.000 1.161 112 L HN 0.830 nan 8.230 nan 0.000 0.462 113 S N -0.208 115.760 115.700 0.447 0.000 2.537 113 S HA 0.598 5.068 4.470 -0.001 0.000 0.271 113 S C -0.847 173.919 174.600 0.276 0.000 1.148 113 S CA -1.224 57.178 58.200 0.337 0.000 0.868 113 S CB 2.066 65.382 63.200 0.193 0.000 1.115 113 S HN 0.541 nan 8.310 nan 0.000 0.461 114 R N 0.816 121.341 120.500 0.043 0.000 2.583 114 R HA 0.541 4.880 4.340 -0.001 0.000 0.268 114 R C -0.209 175.997 176.300 -0.158 0.000 1.101 114 R CA -0.634 55.291 56.100 -0.292 0.000 1.180 114 R CB 0.603 30.636 30.300 -0.445 0.000 1.128 114 R HN 0.578 nan 8.270 nan 0.000 0.568 115 K N 0.495 120.772 120.400 -0.205 0.000 2.156 115 K HA 0.471 4.790 4.320 -0.001 0.000 0.254 115 K C -0.711 175.828 176.600 -0.102 0.000 0.950 115 K CA -0.736 55.486 56.287 -0.108 0.000 0.849 115 K CB 2.043 34.492 32.500 -0.085 0.000 1.100 115 K HN 0.570 nan 8.250 nan 0.000 0.434 116 A N 1.352 124.133 122.820 -0.065 0.000 2.322 116 A HA 0.564 4.884 4.320 -0.001 0.000 0.269 116 A C 0.184 177.741 177.584 -0.045 0.000 1.094 116 A CA 0.101 52.105 52.037 -0.055 0.000 0.807 116 A CB 0.977 19.953 19.000 -0.039 0.000 1.047 116 A HN 0.768 nan 8.150 nan 0.000 0.487 117 T N 0.000 114.530 114.554 -0.041 0.000 3.816 117 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 117 T CA 0.000 62.083 62.100 -0.029 0.000 1.349 117 T CB 0.000 68.855 68.868 -0.021 0.000 0.612 117 T HN 0.000 nan 8.240 nan 0.000 0.658