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 3ohk_1_X DATA FIRST_RESID 3 DATA SEQUENCE TAYDVILAPV LSEKAYAGFA EGKYTFWVHP KATKTEIKNA VETAFKVKVV DATA SEQUENCE KVNTLHVRGK KKRLGRYLGK RPDRKKAIVQ VAPGQKIEAL EGL 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.603 174.700 -0.161 0.000 1.109 3 T CA 0.000 62.054 62.100 -0.076 0.000 1.349 3 T CB 0.000 68.832 68.868 -0.061 0.000 0.612 4 A N 1.057 123.723 122.820 -0.257 0.000 2.604 4 A HA 0.357 4.677 4.320 0.000 0.000 0.157 4 A C 0.726 177.984 177.584 -0.542 0.000 1.680 4 A CA -0.040 51.745 52.037 -0.420 0.000 1.227 4 A CB -0.336 18.334 19.000 -0.550 0.000 1.493 4 A HN 0.585 nan 8.150 nan 0.000 0.453 5 Y N 0.970 121.221 120.300 -0.082 0.000 2.301 5 Y HA -0.024 4.526 4.550 0.000 0.000 0.295 5 Y C 1.914 177.790 175.900 -0.040 0.000 1.126 5 Y CA 0.542 58.592 58.100 -0.083 0.000 1.154 5 Y CB 0.054 38.472 38.460 -0.069 0.000 1.075 5 Y HN 0.192 nan 8.280 nan 0.000 0.534 6 D N 0.377 120.844 120.400 0.111 0.000 2.612 6 D HA -0.245 4.395 4.640 0.000 0.000 0.191 6 D C 2.072 178.421 176.300 0.082 0.000 1.061 6 D CA 1.852 55.902 54.000 0.083 0.000 0.912 6 D CB -0.756 40.068 40.800 0.039 0.000 0.891 6 D HN 0.197 nan 8.370 nan 0.000 0.463 7 V N 0.520 120.445 119.914 0.018 0.000 2.237 7 V HA -0.182 3.938 4.120 0.000 0.000 0.245 7 V C 1.230 177.366 176.094 0.070 0.000 1.046 7 V CA 0.911 63.228 62.300 0.029 0.000 1.007 7 V CB -0.325 31.470 31.823 -0.046 0.000 0.638 7 V HN 0.068 nan 8.190 nan 0.000 0.445 8 I N 0.169 120.756 120.570 0.029 0.000 2.496 8 I HA 0.121 4.291 4.170 0.000 0.000 0.285 8 I C 0.803 177.009 176.117 0.149 0.000 1.080 8 I CA 0.805 62.124 61.300 0.032 0.000 1.404 8 I CB 0.631 38.572 38.000 -0.099 0.000 1.403 8 I HN 0.045 nan 8.210 nan 0.000 0.539 9 L N 4.923 126.284 121.223 0.230 0.000 2.526 9 L HA 0.639 4.979 4.340 0.000 0.000 0.210 9 L C 0.657 177.704 176.870 0.296 0.000 1.048 9 L CA 0.137 55.124 54.840 0.244 0.000 0.852 9 L CB 0.086 42.289 42.059 0.239 0.000 1.128 9 L HN 0.745 nan 8.230 nan 0.000 0.482 10 A N -0.744 122.326 122.820 0.417 0.000 2.597 10 A HA 0.648 4.968 4.320 0.000 0.000 0.292 10 A C -2.881 174.989 177.584 0.475 0.000 1.057 10 A CA -0.823 51.477 52.037 0.439 0.000 0.674 10 A CB 0.685 19.962 19.000 0.461 0.000 1.278 10 A HN -0.216 nan 8.150 nan 0.000 0.416 11 P HA 0.371 nan 4.420 nan 0.000 0.275 11 P C -0.170 177.227 177.300 0.162 0.000 1.228 11 P CA -0.212 63.028 63.100 0.233 0.000 0.786 11 P CB 1.161 33.015 31.700 0.257 0.000 0.927 12 V N 4.264 124.108 119.914 -0.116 0.000 2.406 12 V HA 0.304 4.424 4.120 0.000 0.000 0.272 12 V C -0.623 175.453 176.094 -0.030 0.000 1.043 12 V CA -0.316 61.849 62.300 -0.225 0.000 0.915 12 V CB -0.286 31.019 31.823 -0.864 0.000 0.988 12 V HN 0.256 nan 8.190 nan 0.000 0.466 13 L N 7.727 128.996 121.223 0.078 0.000 2.315 13 L HA 0.639 4.979 4.340 0.000 0.000 0.278 13 L C 0.142 176.887 176.870 -0.208 0.000 1.088 13 L CA 0.022 54.866 54.840 0.007 0.000 0.899 13 L CB 0.453 42.611 42.059 0.164 0.000 1.277 13 L HN 0.972 nan 8.230 nan 0.000 0.431 14 S N -0.594 114.727 115.700 -0.633 0.000 2.547 14 S HA 0.295 4.765 4.470 0.000 0.000 0.270 14 S C 0.349 174.413 174.600 -0.894 0.000 1.150 14 S CA -0.848 57.022 58.200 -0.551 0.000 0.850 14 S CB 2.283 65.319 63.200 -0.274 0.000 1.118 14 S HN 0.404 nan 8.310 nan 0.000 0.461 15 E N 1.419 121.313 120.200 -0.509 0.000 2.136 15 E HA -0.194 4.156 4.350 0.000 0.000 0.202 15 E C 1.649 178.048 176.600 -0.336 0.000 1.019 15 E CA 1.973 58.165 56.400 -0.346 0.000 0.819 15 E CB -0.135 29.477 29.700 -0.145 0.000 0.739 15 E HN 0.699 nan 8.360 nan 0.000 0.458 16 K N -0.739 119.492 120.400 -0.282 0.000 2.097 16 K HA -0.066 4.254 4.320 0.000 0.000 0.205 16 K C 1.987 178.465 176.600 -0.204 0.000 1.050 16 K CA 0.959 57.132 56.287 -0.189 0.000 0.938 16 K CB -0.102 32.320 32.500 -0.130 0.000 0.718 16 K HN 0.164 nan 8.250 nan 0.000 0.442 17 A N 0.667 123.291 122.820 -0.327 0.000 1.865 17 A HA -0.194 4.126 4.320 0.000 0.000 0.217 17 A C 1.893 179.389 177.584 -0.148 0.000 1.191 17 A CA 1.517 53.435 52.037 -0.198 0.000 0.623 17 A CB -0.926 17.904 19.000 -0.284 0.000 0.826 17 A HN 0.338 nan 8.150 nan 0.000 0.444 18 Y N -0.169 119.809 120.300 -0.536 0.000 2.128 18 Y HA -0.099 4.451 4.550 0.000 0.000 0.284 18 Y C 3.007 178.532 175.900 -0.625 0.000 1.154 18 Y CA 0.151 57.571 58.100 -1.135 0.000 1.149 18 Y CB -1.602 36.371 38.460 -0.812 0.000 0.976 18 Y HN 0.338 nan 8.280 nan 0.000 0.505 19 A N 0.661 123.385 122.820 -0.161 0.000 2.001 19 A HA -0.311 4.009 4.320 0.000 0.000 0.224 19 A C 2.670 180.262 177.584 0.014 0.000 1.203 19 A CA 2.447 54.442 52.037 -0.071 0.000 0.667 19 A CB -1.586 17.381 19.000 -0.056 0.000 0.823 19 A HN 0.534 nan 8.150 nan 0.000 0.473 20 G N -1.751 107.108 108.800 0.098 0.000 2.422 20 G HA2 -0.050 3.910 3.960 0.000 0.000 0.218 20 G HA3 -0.050 3.910 3.960 0.000 0.000 0.218 20 G C 1.247 176.374 174.900 0.377 0.000 1.140 20 G CA 0.983 46.232 45.100 0.249 0.000 0.775 20 G HN 0.416 nan 8.290 nan 0.000 0.545 21 F N 2.064 122.018 119.950 0.006 0.000 2.069 21 F HA 0.003 4.530 4.527 0.000 0.000 0.298 21 F C 3.040 178.841 175.800 0.002 0.000 1.113 21 F CA 0.116 58.112 58.000 -0.006 0.000 1.214 21 F CB -1.404 37.536 39.000 -0.100 0.000 0.978 21 F HN 0.277 nan 8.300 nan 0.000 0.474 22 A N -0.329 122.607 122.820 0.192 0.000 1.879 22 A HA -0.307 4.013 4.320 0.000 0.000 0.222 22 A C 1.659 179.293 177.584 0.084 0.000 1.368 22 A CA 2.304 54.399 52.037 0.097 0.000 0.707 22 A CB -1.188 17.844 19.000 0.054 0.000 0.846 22 A HN 0.384 nan 8.150 nan 0.000 0.468 23 E N -0.680 119.569 120.200 0.081 0.000 4.126 23 E HA 0.442 4.792 4.350 0.000 0.000 0.314 23 E C 0.886 177.526 176.600 0.066 0.000 1.438 23 E CA 0.093 56.530 56.400 0.061 0.000 1.682 23 E CB -0.488 29.241 29.700 0.049 0.000 1.454 23 E HN 0.472 nan 8.360 nan 0.000 0.810 24 G N 2.031 110.861 108.800 0.050 0.000 2.230 24 G HA2 -0.041 3.919 3.960 0.000 0.000 0.282 24 G HA3 -0.041 3.919 3.960 0.000 0.000 0.282 24 G C 0.193 175.127 174.900 0.056 0.000 0.999 24 G CA 0.847 45.972 45.100 0.043 0.000 1.326 24 G HN 0.633 nan 8.290 nan 0.000 0.397 25 K N 1.632 122.062 120.400 0.051 0.000 2.784 25 K HA -0.220 4.100 4.320 0.000 0.000 0.124 25 K C 0.500 177.165 176.600 0.109 0.000 1.264 25 K CA 2.252 58.569 56.287 0.051 0.000 0.890 25 K CB -0.248 32.228 32.500 -0.040 0.000 0.496 25 K HN 0.920 nan 8.250 nan 0.000 1.065 26 Y N -3.308 116.891 120.300 -0.169 0.000 2.965 26 Y HA 0.586 5.136 4.550 0.000 0.000 0.310 26 Y C -0.478 175.253 175.900 -0.281 0.000 1.480 26 Y CA -0.385 57.623 58.100 -0.153 0.000 1.094 26 Y CB 0.972 39.392 38.460 -0.067 0.000 1.377 26 Y HN 0.565 nan 8.280 nan 0.000 0.514 27 T N 0.762 115.125 114.554 -0.319 0.000 2.856 27 T HA 0.717 5.067 4.350 0.000 0.000 0.283 27 T C -1.657 172.698 174.700 -0.574 0.000 1.008 27 T CA -0.439 61.455 62.100 -0.343 0.000 0.997 27 T CB 0.172 68.936 68.868 -0.173 0.000 0.992 27 T HN 0.428 nan 8.240 nan 0.000 0.454 28 F N 1.486 121.280 119.950 -0.261 0.000 2.579 28 F HA 0.596 5.123 4.527 0.000 0.000 0.324 28 F C -0.419 175.249 175.800 -0.221 0.000 1.058 28 F CA -1.746 56.142 58.000 -0.188 0.000 0.944 28 F CB 1.028 39.994 39.000 -0.056 0.000 1.245 28 F HN 0.591 nan 8.300 nan 0.000 0.477 29 W N 2.258 123.711 121.300 0.255 0.000 2.529 29 W HA 0.492 5.152 4.660 0.000 0.000 0.319 29 W C -0.440 176.170 176.519 0.151 0.000 1.362 29 W CA -0.469 56.971 57.345 0.157 0.000 1.348 29 W CB 0.098 29.630 29.460 0.120 0.000 1.403 29 W HN 0.120 nan 8.180 nan 0.000 0.519 30 V N 1.736 121.845 119.914 0.325 0.000 3.336 30 V HA 0.232 4.352 4.120 0.000 0.000 0.314 30 V C -0.044 176.183 176.094 0.221 0.000 1.088 30 V CA -1.158 61.270 62.300 0.214 0.000 1.033 30 V CB 0.849 32.747 31.823 0.125 0.000 1.181 30 V HN 0.450 nan 8.190 nan 0.000 0.449 31 H N 2.003 121.123 119.070 0.084 0.000 2.646 31 H HA 0.233 4.789 4.556 0.000 0.000 0.325 31 H C -1.743 173.620 175.328 0.058 0.000 1.075 31 H CA -1.337 54.753 56.048 0.070 0.000 1.421 31 H CB 1.577 31.367 29.762 0.048 0.000 1.461 31 H HN 0.340 nan 8.280 nan 0.000 0.525 32 P HA -0.295 nan 4.420 nan 0.000 0.219 32 P C -0.173 177.322 177.300 0.325 0.000 1.159 32 P CA 2.005 65.207 63.100 0.171 0.000 0.944 32 P CB 0.122 31.854 31.700 0.054 0.000 0.792 33 K N -2.270 118.413 120.400 0.472 0.000 2.416 33 K HA 0.589 4.909 4.320 0.000 0.000 0.244 33 K C 1.058 177.729 176.600 0.117 0.000 1.044 33 K CA -0.210 56.229 56.287 0.253 0.000 0.972 33 K CB 0.180 32.791 32.500 0.186 0.000 1.286 33 K HN 0.031 nan 8.250 nan 0.000 0.500 34 A N -0.467 122.367 122.820 0.022 0.000 4.200 34 A HA -0.341 3.979 4.320 0.000 0.000 0.265 34 A C 1.824 179.396 177.584 -0.021 0.000 0.881 34 A CA 3.011 55.021 52.037 -0.045 0.000 1.037 34 A CB -2.714 16.194 19.000 -0.153 0.000 1.026 34 A HN 1.104 nan 8.150 nan 0.000 0.752 35 T N -0.001 114.574 114.554 0.035 0.000 2.802 35 T HA -0.426 3.924 4.350 0.000 0.000 0.240 35 T C 0.829 175.535 174.700 0.009 0.000 1.158 35 T CA 3.591 65.713 62.100 0.036 0.000 1.120 35 T CB -1.219 67.676 68.868 0.044 0.000 0.809 35 T HN 2.280 nan 8.240 nan 0.000 0.494 36 K N 1.806 122.212 120.400 0.010 0.000 2.435 36 K HA -0.110 4.210 4.320 0.000 0.000 0.249 36 K C 0.720 177.317 176.600 -0.006 0.000 1.037 36 K CA 1.228 57.517 56.287 0.003 0.000 1.129 36 K CB -1.191 31.305 32.500 -0.007 0.000 0.737 36 K HN 0.265 nan 8.250 nan 0.000 0.462 37 T N 2.160 116.714 114.554 -0.001 0.000 2.882 37 T HA -0.156 4.194 4.350 0.000 0.000 0.268 37 T C 0.279 174.969 174.700 -0.016 0.000 1.104 37 T CA 1.713 63.810 62.100 -0.005 0.000 1.118 37 T CB -0.347 68.521 68.868 0.001 0.000 0.831 37 T HN 0.636 nan 8.240 nan 0.000 0.529 38 E N 1.639 121.827 120.200 -0.021 0.000 2.528 38 E HA 0.068 4.418 4.350 0.000 0.000 0.237 38 E C 1.510 178.082 176.600 -0.047 0.000 1.408 38 E CA -0.057 56.323 56.400 -0.032 0.000 1.571 38 E CB -1.035 28.646 29.700 -0.032 0.000 1.395 38 E HN 0.708 nan 8.360 nan 0.000 0.438 39 I N -2.664 117.877 120.570 -0.047 0.000 3.578 39 I HA 0.017 4.187 4.170 0.000 0.000 0.295 39 I C 1.855 177.927 176.117 -0.074 0.000 1.280 39 I CA 0.005 61.264 61.300 -0.068 0.000 1.347 39 I CB 0.046 38.009 38.000 -0.061 0.000 1.051 39 I HN -0.054 nan 8.210 nan 0.000 0.460 40 K N 2.743 123.113 120.400 -0.050 0.000 1.990 40 K HA -0.285 4.035 4.320 0.000 0.000 0.225 40 K C 1.447 178.012 176.600 -0.057 0.000 1.053 40 K CA 2.918 59.180 56.287 -0.042 0.000 0.982 40 K CB -0.520 31.963 32.500 -0.028 0.000 0.734 40 K HN 0.523 nan 8.250 nan 0.000 0.448 41 N N -0.236 118.427 118.700 -0.061 0.000 2.717 41 N HA -0.157 4.583 4.740 0.000 0.000 0.197 41 N C 0.873 176.317 175.510 -0.111 0.000 1.215 41 N CA 0.238 53.243 53.050 -0.075 0.000 0.949 41 N CB 0.031 38.475 38.487 -0.073 0.000 0.999 41 N HN 0.339 nan 8.380 nan 0.000 0.448 42 A N -0.133 122.613 122.820 -0.123 0.000 2.042 42 A HA 0.125 4.445 4.320 0.000 0.000 0.207 42 A C 2.094 179.566 177.584 -0.187 0.000 1.598 42 A CA -0.106 51.826 52.037 -0.175 0.000 0.818 42 A CB -0.422 18.477 19.000 -0.168 0.000 1.169 42 A HN 0.047 nan 8.150 nan 0.000 0.548 43 V N 1.914 121.730 119.914 -0.162 0.000 2.370 43 V HA -0.337 3.783 4.120 0.000 0.000 0.252 43 V C 2.617 178.708 176.094 -0.005 0.000 1.068 43 V CA 2.724 64.959 62.300 -0.108 0.000 1.061 43 V CB -0.794 30.955 31.823 -0.122 0.000 0.656 43 V HN 0.873 nan 8.190 nan 0.000 0.455 44 E N 0.102 120.280 120.200 -0.037 0.000 2.158 44 E HA -0.195 4.155 4.350 0.000 0.000 0.191 44 E C 2.053 178.628 176.600 -0.042 0.000 0.982 44 E CA 1.450 57.846 56.400 -0.007 0.000 0.823 44 E CB -0.414 29.283 29.700 -0.005 0.000 0.766 44 E HN 0.627 nan 8.360 nan 0.000 0.468 45 T N -1.942 112.550 114.554 -0.104 0.000 3.113 45 T HA 0.288 4.638 4.350 0.000 0.000 0.256 45 T C 1.672 176.280 174.700 -0.154 0.000 1.131 45 T CA 0.578 62.607 62.100 -0.118 0.000 1.074 45 T CB 0.311 69.089 68.868 -0.151 0.000 0.944 45 T HN 0.256 nan 8.240 nan 0.000 0.516 46 A N 0.213 122.867 122.820 -0.276 0.000 2.044 46 A HA 0.464 4.784 4.320 0.000 0.000 0.213 46 A C 1.087 178.252 177.584 -0.698 0.000 1.169 46 A CA 0.143 51.873 52.037 -0.511 0.000 0.724 46 A CB -0.177 18.293 19.000 -0.883 0.000 0.840 46 A HN 0.592 nan 8.150 nan 0.000 0.463 47 F N -0.444 119.527 119.950 0.035 0.000 2.815 47 F HA 0.305 4.832 4.527 0.000 0.000 0.335 47 F C 0.097 175.911 175.800 0.023 0.000 1.179 47 F CA -0.739 57.283 58.000 0.035 0.000 1.204 47 F CB 0.254 39.279 39.000 0.042 0.000 1.050 47 F HN -0.104 nan 8.300 nan 0.000 0.510 48 K N 2.018 122.481 120.400 0.105 0.000 4.166 48 K HA -0.158 4.162 4.320 0.000 0.000 0.276 48 K C -0.475 176.176 176.600 0.085 0.000 0.808 48 K CA 0.392 56.721 56.287 0.071 0.000 0.717 48 K CB -1.227 31.308 32.500 0.058 0.000 1.774 48 K HN 0.315 nan 8.250 nan 0.000 0.427 49 V N -2.356 117.609 119.914 0.086 0.000 3.158 49 V HA 0.534 4.654 4.120 0.000 0.000 0.311 49 V C -0.242 175.878 176.094 0.043 0.000 1.181 49 V CA -1.208 61.134 62.300 0.071 0.000 1.054 49 V CB 2.406 34.286 31.823 0.094 0.000 1.085 49 V HN 0.178 nan 8.190 nan 0.000 0.446 50 K N 1.199 121.618 120.400 0.032 0.000 2.449 50 K HA 0.575 4.895 4.320 0.000 0.000 0.257 50 K C -1.275 175.336 176.600 0.018 0.000 0.989 50 K CA -0.398 55.901 56.287 0.020 0.000 0.916 50 K CB 1.711 34.219 32.500 0.014 0.000 1.136 50 K HN 0.644 nan 8.250 nan 0.000 0.439 51 V N 4.596 124.519 119.914 0.014 0.000 2.572 51 V HA 0.022 4.142 4.120 0.000 0.000 0.291 51 V C 1.198 177.297 176.094 0.008 0.000 1.039 51 V CA -0.047 62.260 62.300 0.012 0.000 1.055 51 V CB 1.412 33.239 31.823 0.007 0.000 0.969 51 V HN 0.601 nan 8.190 nan 0.000 0.482 52 V N 3.771 123.691 119.914 0.010 0.000 3.212 52 V HA 0.220 4.340 4.120 0.000 0.000 0.244 52 V C 0.590 176.688 176.094 0.007 0.000 1.151 52 V CA 0.809 63.113 62.300 0.008 0.000 1.119 52 V CB 0.324 32.153 31.823 0.010 0.000 0.838 52 V HN 0.857 nan 8.190 nan 0.000 0.470 53 K N 0.307 120.713 120.400 0.009 0.000 2.498 53 K HA 0.638 4.958 4.320 0.000 0.000 0.254 53 K C -2.075 174.531 176.600 0.010 0.000 0.933 53 K CA -0.370 55.923 56.287 0.009 0.000 0.806 53 K CB 2.775 35.282 32.500 0.011 0.000 1.301 53 K HN -0.052 nan 8.250 nan 0.000 0.432 54 V N 2.767 122.686 119.914 0.009 0.000 2.638 54 V HA 0.427 4.547 4.120 0.000 0.000 0.306 54 V C -0.698 175.402 176.094 0.010 0.000 1.052 54 V CA -0.982 61.324 62.300 0.010 0.000 0.885 54 V CB 1.779 33.605 31.823 0.004 0.000 0.999 54 V HN 0.832 nan 8.190 nan 0.000 0.424 55 N N 1.837 120.543 118.700 0.010 0.000 2.335 55 N HA 0.809 5.549 4.740 0.000 0.000 0.304 55 N C -0.764 174.747 175.510 0.003 0.000 1.135 55 N CA -0.520 52.535 53.050 0.008 0.000 0.817 55 N CB 2.776 41.268 38.487 0.007 0.000 1.294 55 N HN 0.845 nan 8.380 nan 0.000 0.497 56 T N -1.032 113.525 114.554 0.005 0.000 2.896 56 T HA 0.761 5.111 4.350 0.000 0.000 0.297 56 T C -1.053 173.647 174.700 0.002 0.000 1.108 56 T CA -0.663 61.432 62.100 -0.007 0.000 1.004 56 T CB 1.584 70.443 68.868 -0.016 0.000 1.159 56 T HN 0.192 nan 8.240 nan 0.000 0.499 57 L N 1.153 122.362 121.223 -0.024 0.000 2.545 57 L HA 0.471 4.811 4.340 0.000 0.000 0.258 57 L C -0.484 176.375 176.870 -0.018 0.000 0.942 57 L CA -0.688 54.167 54.840 0.024 0.000 0.855 57 L CB 2.287 44.372 42.059 0.043 0.000 1.374 57 L HN 0.794 nan 8.230 nan 0.000 0.411 58 H N 0.485 119.613 119.070 0.097 0.000 2.517 58 H HA 0.796 5.352 4.556 0.000 0.000 0.346 58 H C -0.042 175.363 175.328 0.128 0.000 1.222 58 H CA 0.009 56.125 56.048 0.114 0.000 1.314 58 H CB 2.560 32.372 29.762 0.083 0.000 1.609 58 H HN 0.522 nan 8.280 nan 0.000 0.571 59 V N -0.846 119.226 119.914 0.263 0.000 5.713 59 V HA 0.357 4.477 4.120 0.000 0.000 0.090 59 V C 0.577 176.743 176.094 0.120 0.000 0.847 59 V CA -0.741 61.674 62.300 0.191 0.000 1.307 59 V CB -0.312 31.655 31.823 0.241 0.000 2.300 59 V HN 0.467 nan 8.190 nan 0.000 0.453 60 R N 1.517 122.060 120.500 0.071 0.000 2.211 60 R HA 0.293 4.633 4.340 0.000 0.000 0.329 60 R C 0.197 176.522 176.300 0.041 0.000 0.985 60 R CA 1.725 57.841 56.100 0.026 0.000 1.039 60 R CB -1.285 29.002 30.300 -0.021 0.000 0.784 60 R HN 2.070 nan 8.270 nan 0.000 0.425 61 G N -0.825 107.990 108.800 0.025 0.000 2.358 61 G HA2 0.265 4.225 3.960 0.000 0.000 0.301 61 G HA3 0.265 4.225 3.960 0.000 0.000 0.301 61 G C -1.704 173.182 174.900 -0.025 0.000 1.539 61 G CA -0.449 44.657 45.100 0.010 0.000 0.893 61 G HN 0.630 nan 8.290 nan 0.000 0.636 62 K N 1.099 121.450 120.400 -0.081 0.000 2.316 62 K HA 0.502 4.822 4.320 0.000 0.000 0.289 62 K C 0.089 176.633 176.600 -0.094 0.000 1.070 62 K CA -0.349 55.864 56.287 -0.123 0.000 0.928 62 K CB 1.537 33.837 32.500 -0.334 0.000 1.039 62 K HN 0.421 nan 8.250 nan 0.000 0.480 63 K N 1.964 122.332 120.400 -0.054 0.000 2.646 63 K HA 0.299 4.619 4.320 0.000 0.000 0.270 63 K C -0.604 175.972 176.600 -0.039 0.000 1.026 63 K CA -0.837 55.425 56.287 -0.041 0.000 1.043 63 K CB 0.628 33.114 32.500 -0.023 0.000 1.383 63 K HN 0.633 nan 8.250 nan 0.000 0.513 64 K N 0.727 121.112 120.400 -0.025 0.000 2.570 64 K HA 0.285 4.605 4.320 0.000 0.000 0.256 64 K C -1.742 174.852 176.600 -0.009 0.000 0.939 64 K CA -0.682 55.593 56.287 -0.019 0.000 0.833 64 K CB 1.614 34.097 32.500 -0.029 0.000 1.318 64 K HN 0.336 nan 8.250 nan 0.000 0.433 65 R N 4.293 124.792 120.500 -0.002 0.000 2.867 65 R HA 0.222 4.562 4.340 0.000 0.000 0.288 65 R C -0.375 175.928 176.300 0.005 0.000 1.360 65 R CA -0.362 55.738 56.100 -0.000 0.000 1.042 65 R CB -0.173 30.127 30.300 -0.001 0.000 1.287 65 R HN 0.904 nan 8.270 nan 0.000 0.404 66 L N 1.238 122.464 121.223 0.005 0.000 4.639 66 L HA -0.243 4.097 4.340 0.000 0.000 0.402 66 L C 0.059 176.939 176.870 0.017 0.000 1.069 66 L CA 1.145 55.991 54.840 0.009 0.000 1.105 66 L CB -0.912 41.152 42.059 0.009 0.000 2.122 66 L HN 0.877 nan 8.230 nan 0.000 0.662 67 G N -0.947 107.864 108.800 0.018 0.000 2.818 67 G HA2 0.699 4.659 3.960 0.000 0.000 0.109 67 G HA3 0.699 4.659 3.960 0.000 0.000 0.109 67 G C -0.909 174.010 174.900 0.033 0.000 1.206 67 G CA -0.047 45.075 45.100 0.037 0.000 1.243 67 G HN 0.555 nan 8.290 nan 0.000 0.609 68 R N -2.890 117.647 120.500 0.062 0.000 3.247 68 R HA 0.413 4.753 4.340 0.000 0.000 0.272 68 R C -1.392 174.973 176.300 0.108 0.000 0.916 68 R CA -0.940 55.162 56.100 0.003 0.000 0.799 68 R CB -0.042 30.165 30.300 -0.157 0.000 1.579 68 R HN 1.204 nan 8.270 nan 0.000 0.469 69 Y N -0.298 119.995 120.300 -0.011 0.000 2.724 69 Y HA -0.139 4.411 4.550 0.000 0.000 0.048 69 Y C -0.528 175.360 175.900 -0.020 0.000 1.916 69 Y CA 0.260 58.351 58.100 -0.014 0.000 1.248 69 Y CB -0.692 37.760 38.460 -0.013 0.000 1.906 69 Y HN 0.626 nan 8.280 nan 0.000 0.287 70 L N 2.095 123.375 121.223 0.094 0.000 2.544 70 L HA 0.893 5.233 4.340 0.000 0.000 0.256 70 L C 1.499 178.379 176.870 0.017 0.000 1.097 70 L CA 0.840 55.702 54.840 0.036 0.000 0.812 70 L CB 0.683 42.740 42.059 -0.003 0.000 1.440 70 L HN 0.810 nan 8.230 nan 0.000 0.496 71 G N 0.886 109.669 108.800 -0.028 0.000 2.669 71 G HA2 -0.450 3.510 3.960 0.000 0.000 0.365 71 G HA3 -0.450 3.510 3.960 0.000 0.000 0.365 71 G C 0.535 175.403 174.900 -0.053 0.000 1.119 71 G CA 1.998 47.054 45.100 -0.074 0.000 0.908 71 G HN 1.079 nan 8.290 nan 0.000 0.615 72 K N -2.335 118.038 120.400 -0.045 0.000 2.984 72 K HA 0.257 4.577 4.320 0.000 0.000 0.291 72 K C 0.768 177.378 176.600 0.017 0.000 2.811 72 K CA 0.318 56.594 56.287 -0.019 0.000 1.531 72 K CB 0.387 32.857 32.500 -0.051 0.000 3.041 72 K HN 1.079 nan 8.250 nan 0.000 0.327 73 R N 0.072 120.586 120.500 0.023 0.000 2.485 73 R HA 0.265 4.605 4.340 0.000 0.000 0.250 73 R C -2.994 173.392 176.300 0.145 0.000 0.688 73 R CA -1.075 55.084 56.100 0.098 0.000 0.904 73 R CB -0.007 30.370 30.300 0.129 0.000 1.367 73 R HN 0.056 nan 8.270 nan 0.000 0.585 74 P HA -0.208 nan 4.420 nan 0.000 0.264 74 P C -0.239 177.169 177.300 0.180 0.000 1.139 74 P CA 0.900 64.052 63.100 0.087 0.000 0.754 74 P CB 0.430 32.105 31.700 -0.042 0.000 0.737 75 D N 2.262 122.709 120.400 0.079 0.000 2.368 75 D HA 0.178 4.818 4.640 0.000 0.000 0.240 75 D C 0.602 176.998 176.300 0.160 0.000 1.169 75 D CA 0.421 54.368 54.000 -0.088 0.000 0.906 75 D CB 0.636 41.359 40.800 -0.129 0.000 1.187 75 D HN 0.311 nan 8.370 nan 0.000 0.435 76 R N 0.355 120.894 120.500 0.065 0.000 2.734 76 R HA 0.716 5.056 4.340 0.000 0.000 0.271 76 R C -0.738 175.542 176.300 -0.034 0.000 1.021 76 R CA -0.911 55.211 56.100 0.037 0.000 0.893 76 R CB 1.448 31.668 30.300 -0.133 0.000 1.244 76 R HN 0.428 nan 8.270 nan 0.000 0.464 77 K N -0.725 119.650 120.400 -0.042 0.000 9.819 77 K HA -0.009 4.311 4.320 0.000 0.000 1.109 77 K C -1.585 175.021 176.600 0.009 0.000 0.883 77 K CA -0.378 55.875 56.287 -0.057 0.000 0.809 77 K CB -0.347 32.118 32.500 -0.059 0.000 1.542 77 K HN 0.827 nan 8.250 nan 0.000 0.671 78 K N 0.961 121.357 120.400 -0.007 0.000 2.201 78 K HA 0.665 4.985 4.320 0.000 0.000 0.278 78 K C -0.562 176.051 176.600 0.022 0.000 1.027 78 K CA -0.380 55.906 56.287 -0.001 0.000 0.909 78 K CB 1.732 34.224 32.500 -0.015 0.000 1.062 78 K HN 0.606 nan 8.250 nan 0.000 0.465 79 A N 3.688 126.534 122.820 0.044 0.000 2.328 79 A HA 0.338 4.658 4.320 0.000 0.000 0.284 79 A C 0.594 178.188 177.584 0.017 0.000 1.160 79 A CA -0.788 51.274 52.037 0.041 0.000 0.818 79 A CB -0.046 19.002 19.000 0.080 0.000 1.087 79 A HN 1.041 nan 8.150 nan 0.000 0.504 80 I N 2.556 123.136 120.570 0.018 0.000 2.480 80 I HA 0.063 4.233 4.170 0.000 0.000 0.251 80 I C -0.065 176.062 176.117 0.017 0.000 1.124 80 I CA 0.784 62.095 61.300 0.018 0.000 1.444 80 I CB 0.170 38.182 38.000 0.019 0.000 1.098 80 I HN 0.510 nan 8.210 nan 0.000 0.428 81 V N 1.470 121.395 119.914 0.018 0.000 3.478 81 V HA -0.257 3.863 4.120 0.000 0.000 0.498 81 V C -0.063 176.042 176.094 0.018 0.000 0.682 81 V CA 0.621 62.933 62.300 0.019 0.000 2.047 81 V CB -0.430 31.402 31.823 0.015 0.000 2.481 81 V HN 0.788 nan 8.190 nan 0.000 0.507 82 Q N 4.801 124.612 119.800 0.018 0.000 2.414 82 Q HA 0.350 4.690 4.340 0.000 0.000 0.288 82 Q C 0.298 176.307 176.000 0.016 0.000 1.086 82 Q CA 0.559 56.371 55.803 0.016 0.000 0.943 82 Q CB 1.129 29.876 28.738 0.015 0.000 1.282 82 Q HN 1.898 nan 8.270 nan 0.000 0.438 83 V N 1.508 121.431 119.914 0.014 0.000 2.486 83 V HA 0.332 4.452 4.120 0.000 0.000 0.290 83 V C 0.969 177.072 176.094 0.014 0.000 0.991 83 V CA 0.630 62.939 62.300 0.015 0.000 1.142 83 V CB -1.017 30.813 31.823 0.013 0.000 0.926 83 V HN 1.371 nan 8.190 nan 0.000 0.472 84 A N 4.002 126.831 122.820 0.016 0.000 2.903 84 A HA -0.102 4.218 4.320 0.000 0.000 0.211 84 A C -0.298 177.295 177.584 0.016 0.000 0.682 84 A CA 0.495 52.541 52.037 0.015 0.000 1.715 84 A CB -2.825 16.183 19.000 0.013 0.000 1.088 84 A HN 0.797 nan 8.150 nan 0.000 0.659 85 P HA 0.118 nan 4.420 nan 0.000 0.227 85 P C 1.121 178.431 177.300 0.017 0.000 1.145 85 P CA 1.525 64.638 63.100 0.020 0.000 0.769 85 P CB -0.581 31.134 31.700 0.025 0.000 0.769 86 G N 1.489 110.297 108.800 0.013 0.000 2.851 86 G HA2 -0.119 3.841 3.960 0.000 0.000 0.313 86 G HA3 -0.119 3.841 3.960 0.000 0.000 0.313 86 G C 0.031 174.928 174.900 -0.005 0.000 0.375 86 G CA 0.164 45.266 45.100 0.004 0.000 1.254 86 G HN 0.450 nan 8.290 nan 0.000 0.220 87 Q N 0.328 120.119 119.800 -0.015 0.000 2.451 87 Q HA 0.754 5.094 4.340 0.000 0.000 0.281 87 Q C -0.450 175.517 176.000 -0.055 0.000 1.099 87 Q CA -1.392 54.401 55.803 -0.016 0.000 0.806 87 Q CB 1.831 30.581 28.738 0.020 0.000 1.419 87 Q HN 0.080 nan 8.270 nan 0.000 0.427 88 K N 0.425 120.804 120.400 -0.036 0.000 7.487 88 K HA -0.210 4.110 4.320 0.000 0.000 0.616 88 K C -0.277 176.265 176.600 -0.096 0.000 2.591 88 K CA 0.907 57.168 56.287 -0.044 0.000 1.991 88 K CB -0.697 31.789 32.500 -0.022 0.000 2.106 88 K HN 0.893 nan 8.250 nan 0.000 0.261 89 I N -0.436 120.097 120.570 -0.061 0.000 4.242 89 I HA -0.391 3.779 4.170 0.000 0.000 0.173 89 I C 1.771 177.820 176.117 -0.113 0.000 1.359 89 I CA 2.202 63.457 61.300 -0.076 0.000 1.270 89 I CB -1.144 36.809 38.000 -0.077 0.000 1.939 89 I HN 0.795 nan 8.210 nan 0.000 0.247 90 E N 0.815 120.940 120.200 -0.124 0.000 1.998 90 E HA -0.167 4.183 4.350 0.000 0.000 0.196 90 E C 2.127 178.763 176.600 0.060 0.000 1.003 90 E CA 1.566 57.936 56.400 -0.050 0.000 0.829 90 E CB -0.196 29.480 29.700 -0.041 0.000 0.777 90 E HN 0.561 nan 8.360 nan 0.000 0.460 91 A N 0.859 123.683 122.820 0.007 0.000 2.186 91 A HA -0.069 4.251 4.320 0.000 0.000 0.219 91 A C 0.940 178.499 177.584 -0.042 0.000 1.159 91 A CA 0.616 52.643 52.037 -0.016 0.000 0.680 91 A CB -0.605 18.385 19.000 -0.016 0.000 0.787 91 A HN 0.214 nan 8.150 nan 0.000 0.467 92 L N -0.570 120.632 121.223 -0.035 0.000 2.290 92 L HA 0.275 4.615 4.340 0.000 0.000 0.284 92 L C 0.731 177.545 176.870 -0.092 0.000 1.078 92 L CA -0.283 54.529 54.840 -0.048 0.000 0.815 92 L CB 0.719 42.764 42.059 -0.024 0.000 1.162 92 L HN 0.472 nan 8.230 nan 0.000 0.435 93 E N 3.041 123.173 120.200 -0.113 0.000 2.297 93 E HA -0.234 4.116 4.350 0.000 0.000 0.228 93 E C 0.631 176.996 176.600 -0.390 0.000 1.213 93 E CA 1.023 57.311 56.400 -0.187 0.000 0.712 93 E CB -1.093 28.527 29.700 -0.133 0.000 1.202 93 E HN 0.999 nan 8.360 nan 0.000 0.376 94 G N -2.161 106.460 108.800 -0.299 0.000 4.951 94 G HA2 0.111 4.071 3.960 0.000 0.000 0.295 94 G HA3 0.111 4.071 3.960 0.000 0.000 0.295 94 G C 0.625 175.292 174.900 -0.388 0.000 1.540 94 G CA 1.641 46.524 45.100 -0.361 0.000 1.044 94 G HN 1.696 nan 8.290 nan 0.000 0.731 95 L N 0.000 120.769 121.223 -0.757 0.000 2.949 95 L HA 0.000 4.340 4.340 0.000 0.000 0.249 95 L CA 0.000 nan 54.840 nan 0.000 0.813 95 L CB 0.000 nan 42.059 nan 0.000 0.961 95 L HN 0.000 nan 8.230 nan 0.000 0.502