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 3mli_1_A DATA FIRST_RESID 3 DATA SEQUENCE DYSELEIFEG NPLDKWNDII FHASKKLSKK ELERLLELLA LCETFIEKED DATA SEQUENCE LEEKFESFAK ALRIDEELQQ KIESRKTDIV IQSMANILSG L 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 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.246 176.300 -0.090 0.000 2.045 3 D CA 0.000 53.901 54.000 -0.166 0.000 0.868 3 D CB 0.000 40.683 40.800 -0.194 0.000 0.688 4 Y N 2.392 122.740 120.300 0.080 0.000 2.373 4 Y HA 0.035 4.616 4.550 0.051 0.000 0.293 4 Y C 2.716 178.783 175.900 0.278 0.000 1.129 4 Y CA 1.407 59.603 58.100 0.160 0.000 1.226 4 Y CB -0.418 38.133 38.460 0.151 0.000 1.000 4 Y HN 0.021 nan 8.280 nan 0.000 0.549 5 S N -0.012 115.860 115.700 0.288 0.000 2.400 5 S HA -0.264 4.239 4.470 0.056 0.000 0.232 5 S C 2.221 176.995 174.600 0.289 0.000 1.025 5 S CA 1.378 59.724 58.200 0.243 0.000 0.993 5 S CB -0.704 62.548 63.200 0.086 0.000 0.808 5 S HN 0.690 nan 8.310 nan 0.000 0.478 6 E N 1.368 121.688 120.200 0.200 0.000 2.333 6 E HA 0.104 4.488 4.350 0.056 0.000 0.198 6 E C 0.793 177.471 176.600 0.129 0.000 1.007 6 E CA 0.522 57.003 56.400 0.134 0.000 0.845 6 E CB -0.858 28.891 29.700 0.082 0.000 0.766 6 E HN 0.606 nan 8.360 nan 0.000 0.507 7 L N 1.190 122.518 121.223 0.175 0.000 2.499 7 L HA 0.021 4.395 4.340 0.056 0.000 0.273 7 L C 1.788 178.632 176.870 -0.043 0.000 1.195 7 L CA 0.183 55.039 54.840 0.026 0.000 0.882 7 L CB 0.783 42.779 42.059 -0.105 0.000 1.133 7 L HN 0.373 nan 8.230 nan 0.000 0.483 8 E N 2.849 123.013 120.200 -0.060 0.000 2.333 8 E HA -0.244 4.139 4.350 0.056 0.000 0.200 8 E C 1.847 178.391 176.600 -0.093 0.000 1.010 8 E CA 0.866 57.236 56.400 -0.050 0.000 0.841 8 E CB 0.188 29.864 29.700 -0.040 0.000 0.757 8 E HN 0.710 nan 8.360 nan 0.000 0.508 9 I N -0.029 120.402 120.570 -0.231 0.000 2.353 9 I HA -0.226 3.978 4.170 0.056 0.000 0.248 9 I C 1.143 177.153 176.117 -0.179 0.000 1.119 9 I CA 1.032 62.154 61.300 -0.296 0.000 1.417 9 I CB -0.048 37.647 38.000 -0.507 0.000 1.078 9 I HN 0.082 nan 8.210 nan 0.000 0.421 10 F N 1.021 120.997 119.950 0.043 0.000 2.473 10 F HA 0.130 4.696 4.527 0.065 0.000 0.294 10 F C 1.271 177.098 175.800 0.046 0.000 1.103 10 F CA -0.094 57.937 58.000 0.052 0.000 1.442 10 F CB -0.773 38.265 39.000 0.063 0.000 1.097 10 F HN 0.071 nan 8.300 nan 0.000 0.547 11 E N -0.007 120.295 120.200 0.169 0.000 2.389 11 E HA -0.234 4.150 4.350 0.056 0.000 0.243 11 E C 1.322 177.990 176.600 0.114 0.000 1.154 11 E CA 0.262 56.727 56.400 0.109 0.000 0.723 11 E CB -1.521 28.227 29.700 0.080 0.000 1.261 11 E HN 0.643 nan 8.360 nan 0.000 0.390 12 G N 0.804 109.686 108.800 0.136 0.000 2.180 12 G HA2 -0.381 3.613 3.960 0.056 0.000 0.263 12 G HA3 -0.381 3.613 3.960 0.056 0.000 0.263 12 G C 0.013 174.966 174.900 0.089 0.000 0.989 12 G CA 0.627 45.790 45.100 0.104 0.000 0.692 12 G HN 0.520 nan 8.290 nan 0.000 0.526 13 N N -0.379 118.389 118.700 0.114 0.000 2.732 13 N HA 0.334 5.107 4.740 0.056 0.000 0.247 13 N C -2.246 173.320 175.510 0.094 0.000 1.305 13 N CA -1.056 52.043 53.050 0.082 0.000 0.762 13 N CB 1.277 39.807 38.487 0.072 0.000 1.361 13 N HN -0.040 nan 8.380 nan 0.000 0.545 14 P HA -0.042 nan 4.420 nan 0.000 0.225 14 P C 1.617 178.931 177.300 0.023 0.000 1.156 14 P CA -0.006 63.031 63.100 -0.106 0.000 0.787 14 P CB 0.617 31.984 31.700 -0.555 0.000 0.802 15 L N 0.492 121.731 121.223 0.028 0.000 1.994 15 L HA -0.191 4.182 4.340 0.056 0.000 0.208 15 L C 2.192 179.201 176.870 0.233 0.000 1.071 15 L CA 3.012 57.913 54.840 0.102 0.000 0.745 15 L CB -1.646 40.438 42.059 0.041 0.000 0.892 15 L HN 0.069 nan 8.230 nan 0.000 0.431 16 D N -1.443 119.058 120.400 0.168 0.000 2.269 16 D HA -0.151 4.522 4.640 0.056 0.000 0.208 16 D C 2.167 178.577 176.300 0.183 0.000 0.963 16 D CA 1.129 55.232 54.000 0.171 0.000 0.864 16 D CB -0.222 40.647 40.800 0.115 0.000 0.936 16 D HN 0.182 nan 8.370 nan 0.000 0.505 17 K N -1.358 119.162 120.400 0.200 0.000 2.167 17 K HA 0.094 4.447 4.320 0.056 0.000 0.203 17 K C 1.716 178.461 176.600 0.241 0.000 1.052 17 K CA 0.651 57.061 56.287 0.205 0.000 0.956 17 K CB -0.513 32.141 32.500 0.257 0.000 0.735 17 K HN 0.829 nan 8.250 nan 0.000 0.451 18 W N 2.357 123.704 121.300 0.078 0.000 2.379 18 W HA -0.077 4.634 4.660 0.084 0.000 0.307 18 W C 1.645 178.221 176.519 0.095 0.000 1.200 18 W CA 1.294 58.676 57.345 0.062 0.000 1.297 18 W CB -0.362 29.110 29.460 0.021 0.000 1.140 18 W HN 0.206 nan 8.180 nan 0.000 0.507 19 N N 0.612 119.429 118.700 0.196 0.000 2.094 19 N HA -0.248 4.525 4.740 0.056 0.000 0.191 19 N C 1.172 176.810 175.510 0.213 0.000 1.023 19 N CA 2.211 55.348 53.050 0.144 0.000 0.857 19 N CB -0.838 37.841 38.487 0.319 0.000 1.013 19 N HN 0.298 nan 8.380 nan 0.000 0.426 20 D N 0.768 121.284 120.400 0.192 0.000 2.097 20 D HA -0.024 4.650 4.640 0.056 0.000 0.195 20 D C 2.130 178.554 176.300 0.208 0.000 0.989 20 D CA 0.741 54.870 54.000 0.215 0.000 0.827 20 D CB 0.039 40.875 40.800 0.061 0.000 0.966 20 D HN 0.186 nan 8.370 nan 0.000 0.456 21 I N 0.394 120.987 120.570 0.039 0.000 2.179 21 I HA -0.227 3.976 4.170 0.056 0.000 0.242 21 I C 2.079 178.101 176.117 -0.159 0.000 1.088 21 I CA 0.436 61.718 61.300 -0.030 0.000 1.357 21 I CB -0.245 37.733 38.000 -0.037 0.000 1.051 21 I HN 0.156 nan 8.210 nan 0.000 0.409 22 I N 0.842 121.162 120.570 -0.417 0.000 2.091 22 I HA -0.300 3.904 4.170 0.056 0.000 0.239 22 I C 2.196 177.965 176.117 -0.579 0.000 1.061 22 I CA 2.141 63.042 61.300 -0.665 0.000 1.317 22 I CB -1.244 36.074 38.000 -1.137 0.000 1.031 22 I HN 0.130 nan 8.210 nan 0.000 0.401 23 F N -0.337 119.515 119.950 -0.163 0.000 2.769 23 F HA -0.011 4.549 4.527 0.055 0.000 0.304 23 F C 1.753 177.283 175.800 -0.449 0.000 1.158 23 F CA 0.530 58.398 58.000 -0.221 0.000 1.398 23 F CB -0.604 38.286 39.000 -0.183 0.000 1.094 23 F HN 0.235 nan 8.300 nan 0.000 0.553 24 H N -2.017 117.056 119.070 0.006 0.000 3.734 24 H HA 0.458 5.046 4.556 0.054 0.000 0.253 24 H C 1.125 176.438 175.328 -0.026 0.000 1.072 24 H CA 0.162 56.214 56.048 0.007 0.000 1.147 24 H CB 0.140 29.915 29.762 0.021 0.000 1.495 24 H HN 0.038 nan 8.280 nan 0.000 0.588 25 A N 1.151 123.984 122.820 0.023 0.000 2.280 25 A HA 0.468 4.821 4.320 0.056 0.000 0.268 25 A C 0.505 178.061 177.584 -0.046 0.000 1.111 25 A CA -0.030 51.999 52.037 -0.014 0.000 0.814 25 A CB 0.065 19.038 19.000 -0.045 0.000 1.093 25 A HN 0.384 nan 8.150 nan 0.000 0.498 26 S N -0.389 115.288 115.700 -0.038 0.000 2.563 26 S HA 0.373 4.877 4.470 0.056 0.000 0.284 26 S C 1.314 175.874 174.600 -0.067 0.000 1.331 26 S CA 0.274 58.448 58.200 -0.043 0.000 1.047 26 S CB 0.778 63.961 63.200 -0.029 0.000 0.859 26 S HN 1.296 nan 8.310 nan 0.000 0.514 27 K N 2.302 122.664 120.400 -0.064 0.000 2.103 27 K HA -0.094 4.260 4.320 0.056 0.000 0.207 27 K C 2.564 179.126 176.600 -0.064 0.000 1.048 27 K CA 2.341 58.584 56.287 -0.073 0.000 0.930 27 K CB -2.064 30.404 32.500 -0.053 0.000 0.716 27 K HN 0.973 nan 8.250 nan 0.000 0.444 28 K N 1.040 121.412 120.400 -0.046 0.000 2.001 28 K HA -0.028 4.325 4.320 0.056 0.000 0.214 28 K C 2.456 179.031 176.600 -0.042 0.000 1.050 28 K CA 1.764 58.029 56.287 -0.037 0.000 0.934 28 K CB -1.054 nan 32.500 nan 0.000 0.718 28 K HN 0.465 nan 8.250 nan 0.000 0.443 29 L N 0.651 121.846 121.223 -0.046 0.000 2.017 29 L HA -0.161 4.213 4.340 0.056 0.000 0.208 29 L C 2.951 179.779 176.870 -0.070 0.000 1.073 29 L CA 1.607 56.419 54.840 -0.047 0.000 0.745 29 L CB -0.361 41.673 42.059 -0.041 0.000 0.894 29 L HN 0.381 nan 8.230 nan 0.000 0.432 30 S N -0.216 115.418 115.700 -0.111 0.000 2.356 30 S HA -0.232 4.272 4.470 0.056 0.000 0.223 30 S C 2.458 176.979 174.600 -0.132 0.000 1.032 30 S CA 1.833 59.930 58.200 -0.171 0.000 1.005 30 S CB -0.365 62.682 63.200 -0.256 0.000 0.867 30 S HN 0.498 nan 8.310 nan 0.000 0.449 31 K N 1.334 121.676 120.400 -0.098 0.000 2.057 31 K HA -0.063 4.290 4.320 0.056 0.000 0.207 31 K C 2.245 178.821 176.600 -0.040 0.000 1.049 31 K CA 2.017 58.265 56.287 -0.065 0.000 0.931 31 K CB -1.679 30.792 32.500 -0.049 0.000 0.714 31 K HN 0.546 nan 8.250 nan 0.000 0.440 32 K N 1.059 121.439 120.400 -0.035 0.000 2.009 32 K HA -0.167 4.187 4.320 0.056 0.000 0.210 32 K C 2.190 178.786 176.600 -0.006 0.000 1.049 32 K CA 2.057 58.333 56.287 -0.018 0.000 0.929 32 K CB -0.732 nan 32.500 nan 0.000 0.714 32 K HN 0.638 nan 8.250 nan 0.000 0.440 33 E N 0.513 120.707 120.200 -0.009 0.000 2.051 33 E HA -0.038 4.345 4.350 0.056 0.000 0.192 33 E C 1.975 178.603 176.600 0.047 0.000 0.991 33 E CA 1.288 57.702 56.400 0.022 0.000 0.799 33 E CB -0.269 29.444 29.700 0.020 0.000 0.748 33 E HN 0.531 nan 8.360 nan 0.000 0.449 34 L N 0.353 121.586 121.223 0.017 0.000 2.056 34 L HA -0.110 4.264 4.340 0.056 0.000 0.207 34 L C 2.664 179.560 176.870 0.044 0.000 1.078 34 L CA 1.588 56.456 54.840 0.047 0.000 0.749 34 L CB -0.440 41.617 42.059 -0.004 0.000 0.901 34 L HN 0.248 nan 8.230 nan 0.000 0.433 35 E N 0.303 120.515 120.200 0.019 0.000 2.153 35 E HA -0.254 4.129 4.350 0.056 0.000 0.194 35 E C 2.361 178.974 176.600 0.021 0.000 0.988 35 E CA 0.773 57.184 56.400 0.017 0.000 0.811 35 E CB 0.107 29.810 29.700 0.006 0.000 0.746 35 E HN 0.285 nan 8.360 nan 0.000 0.466 36 R N 0.369 120.884 120.500 0.025 0.000 2.075 36 R HA -0.116 4.258 4.340 0.056 0.000 0.232 36 R C 2.413 178.730 176.300 0.029 0.000 1.126 36 R CA 1.012 57.125 56.100 0.023 0.000 0.963 36 R CB -0.179 30.137 30.300 0.026 0.000 0.858 36 R HN 0.230 nan 8.270 nan 0.000 0.435 37 L N 0.656 121.908 121.223 0.049 0.000 2.093 37 L HA -0.153 4.220 4.340 0.056 0.000 0.208 37 L C 2.442 179.334 176.870 0.038 0.000 1.085 37 L CA 0.912 55.782 54.840 0.050 0.000 0.755 37 L CB -0.318 41.795 42.059 0.090 0.000 0.904 37 L HN 0.218 nan 8.230 nan 0.000 0.435 38 L N -0.412 120.836 121.223 0.042 0.000 2.056 38 L HA -0.216 4.158 4.340 0.056 0.000 0.207 38 L C 2.604 179.487 176.870 0.021 0.000 1.078 38 L CA 1.321 56.181 54.840 0.034 0.000 0.749 38 L CB -0.465 41.614 42.059 0.034 0.000 0.901 38 L HN 0.295 nan 8.230 nan 0.000 0.433 39 E N 0.181 120.391 120.200 0.016 0.000 2.110 39 E HA -0.245 4.138 4.350 0.056 0.000 0.193 39 E C 2.233 178.834 176.600 0.001 0.000 0.988 39 E CA 0.988 57.393 56.400 0.008 0.000 0.804 39 E CB 0.094 29.797 29.700 0.005 0.000 0.745 39 E HN 0.223 nan 8.360 nan 0.000 0.458 40 L N 0.454 121.677 121.223 0.000 0.000 2.017 40 L HA -0.168 4.206 4.340 0.056 0.000 0.208 40 L C 2.357 179.220 176.870 -0.011 0.000 1.073 40 L CA 1.222 56.056 54.840 -0.011 0.000 0.745 40 L CB -0.795 41.258 42.059 -0.010 0.000 0.894 40 L HN 0.283 nan 8.230 nan 0.000 0.432 41 L N -0.596 120.628 121.223 0.002 0.000 2.083 41 L HA -0.129 4.245 4.340 0.056 0.000 0.209 41 L C 2.450 179.320 176.870 0.000 0.000 1.083 41 L CA 2.018 56.861 54.840 0.005 0.000 0.752 41 L CB -0.929 41.144 42.059 0.022 0.000 0.899 41 L HN 0.208 nan 8.230 nan 0.000 0.433 42 A N -0.718 122.105 122.820 0.005 0.000 1.898 42 A HA -0.151 4.202 4.320 0.056 0.000 0.216 42 A C 2.283 179.869 177.584 0.002 0.000 1.181 42 A CA 1.885 53.925 52.037 0.005 0.000 0.620 42 A CB -0.843 18.162 19.000 0.009 0.000 0.819 42 A HN 0.474 nan 8.150 nan 0.000 0.442 43 L N -1.051 120.170 121.223 -0.002 0.000 2.017 43 L HA -0.233 4.141 4.340 0.056 0.000 0.208 43 L C 2.824 179.700 176.870 0.009 0.000 1.073 43 L CA 1.591 56.429 54.840 -0.002 0.000 0.745 43 L CB -0.511 41.532 42.059 -0.026 0.000 0.894 43 L HN 0.644 nan 8.230 nan 0.000 0.432 44 C N 0.176 119.466 119.300 -0.016 0.000 2.413 44 C HA -0.197 4.296 4.460 0.056 0.000 0.277 44 C C 2.712 177.689 174.990 -0.021 0.000 1.228 44 C CA 1.397 60.402 59.018 -0.022 0.000 1.731 44 C CB -0.672 27.041 27.740 -0.045 0.000 2.042 44 C HN 0.522 nan 8.230 nan 0.000 0.468 45 E N -0.532 119.633 120.200 -0.058 0.000 2.072 45 E HA -0.163 4.220 4.350 0.056 0.000 0.191 45 E C 2.222 178.787 176.600 -0.059 0.000 0.985 45 E CA 1.853 58.192 56.400 -0.102 0.000 0.801 45 E CB -0.334 29.331 29.700 -0.058 0.000 0.750 45 E HN 0.664 nan 8.360 nan 0.000 0.452 46 T N 1.147 115.698 114.554 -0.005 0.000 2.720 46 T HA -0.179 4.205 4.350 0.056 0.000 0.268 46 T C 1.501 176.219 174.700 0.031 0.000 1.037 46 T CA 1.081 63.188 62.100 0.011 0.000 1.144 46 T CB -0.398 68.486 68.868 0.027 0.000 0.864 46 T HN 0.156 nan 8.240 nan 0.000 0.444 47 F N 2.195 122.093 119.950 -0.086 0.000 2.126 47 F HA -0.121 4.432 4.527 0.043 0.000 0.299 47 F C 1.900 177.639 175.800 -0.103 0.000 1.096 47 F CA 0.900 58.848 58.000 -0.086 0.000 1.255 47 F CB -0.398 38.549 39.000 -0.088 0.000 0.997 47 F HN 0.025 nan 8.300 nan 0.000 0.479 48 I N 0.444 120.915 120.570 -0.165 0.000 2.163 48 I HA -0.279 3.924 4.170 0.056 0.000 0.243 48 I C 2.282 178.263 176.117 -0.227 0.000 1.085 48 I CA 1.575 62.715 61.300 -0.267 0.000 1.347 48 I CB -1.689 36.119 38.000 -0.320 0.000 1.044 48 I HN 0.258 nan 8.210 nan 0.000 0.408 49 E N 0.584 120.693 120.200 -0.153 0.000 2.106 49 E HA -0.179 4.205 4.350 0.056 0.000 0.192 49 E C 2.271 178.797 176.600 -0.123 0.000 0.984 49 E CA 0.790 57.127 56.400 -0.106 0.000 0.806 49 E CB -0.027 29.637 29.700 -0.061 0.000 0.750 49 E HN 0.259 nan 8.360 nan 0.000 0.458 50 K N 0.702 121.012 120.400 -0.150 0.000 2.097 50 K HA -0.177 4.177 4.320 0.056 0.000 0.206 50 K C 1.557 178.027 176.600 -0.217 0.000 1.049 50 K CA 1.160 57.359 56.287 -0.147 0.000 0.933 50 K CB 0.142 32.578 32.500 -0.107 0.000 0.717 50 K HN -0.052 nan 8.250 nan 0.000 0.442 51 E N 0.755 120.734 120.200 -0.368 0.000 2.478 51 E HA -0.057 4.326 4.350 0.056 0.000 0.194 51 E C -0.688 175.778 176.600 -0.224 0.000 1.045 51 E CA 0.212 56.389 56.400 -0.372 0.000 0.868 51 E CB 0.010 29.319 29.700 -0.652 0.000 0.885 51 E HN 0.246 nan 8.360 nan 0.000 0.505 52 D N -0.910 119.385 120.400 -0.175 0.000 2.828 52 D HA -0.196 4.477 4.640 0.056 0.000 0.241 52 D C -0.465 175.784 176.300 -0.086 0.000 1.142 52 D CA 0.337 54.275 54.000 -0.105 0.000 0.755 52 D CB -0.993 39.762 40.800 -0.075 0.000 1.014 52 D HN 0.233 nan 8.370 nan 0.000 0.420 53 L N 0.674 121.842 121.223 -0.092 0.000 3.016 53 L HA 0.266 4.640 4.340 0.056 0.000 0.267 53 L C 1.820 178.709 176.870 0.032 0.000 1.182 53 L CA -0.418 54.395 54.840 -0.044 0.000 0.997 53 L CB 0.255 42.264 42.059 -0.082 0.000 1.354 53 L HN 0.074 nan 8.230 nan 0.000 0.569 54 E N 0.861 121.077 120.200 0.026 0.000 2.086 54 E HA -0.283 4.101 4.350 0.056 0.000 0.205 54 E C 1.796 178.483 176.600 0.145 0.000 1.027 54 E CA 2.028 58.486 56.400 0.095 0.000 0.830 54 E CB -0.011 29.720 29.700 0.052 0.000 0.751 54 E HN 0.448 nan 8.360 nan 0.000 0.456 55 E N 0.868 121.119 120.200 0.084 0.000 2.072 55 E HA -0.146 4.238 4.350 0.056 0.000 0.191 55 E C 2.093 178.744 176.600 0.085 0.000 0.985 55 E CA 0.926 57.369 56.400 0.071 0.000 0.801 55 E CB -0.387 29.337 29.700 0.040 0.000 0.750 55 E HN 0.038 nan 8.360 nan 0.000 0.452 56 K N 0.456 120.909 120.400 0.088 0.000 2.147 56 K HA -0.067 4.287 4.320 0.056 0.000 0.205 56 K C 1.858 178.554 176.600 0.160 0.000 1.049 56 K CA 1.059 57.402 56.287 0.094 0.000 0.936 56 K CB -0.778 31.758 32.500 0.059 0.000 0.722 56 K HN 0.290 nan 8.250 nan 0.000 0.446 57 F N 1.816 121.787 119.950 0.036 0.000 2.234 57 F HA 0.011 4.546 4.527 0.013 0.000 0.296 57 F C 2.038 177.924 175.800 0.144 0.000 1.089 57 F CA 1.258 59.306 58.000 0.081 0.000 1.343 57 F CB -0.078 38.943 39.000 0.034 0.000 1.040 57 F HN 0.158 nan 8.300 nan 0.000 0.498 58 E N -0.255 119.968 120.200 0.039 0.000 2.153 58 E HA -0.175 4.208 4.350 0.056 0.000 0.194 58 E C 2.273 178.833 176.600 -0.066 0.000 0.988 58 E CA 1.413 57.779 56.400 -0.055 0.000 0.811 58 E CB -0.184 29.535 29.700 0.031 0.000 0.746 58 E HN 0.503 nan 8.360 nan 0.000 0.466 59 S N 0.198 115.897 115.700 -0.001 0.000 2.414 59 S HA -0.100 4.404 4.470 0.056 0.000 0.227 59 S C 1.821 176.425 174.600 0.007 0.000 1.022 59 S CA 0.173 58.376 58.200 0.005 0.000 0.958 59 S CB -0.342 62.879 63.200 0.035 0.000 0.797 59 S HN 0.299 nan 8.310 nan 0.000 0.493 60 F N 3.055 122.924 119.950 -0.135 0.000 2.146 60 F HA 0.201 4.743 4.527 0.024 0.000 0.298 60 F C 2.468 178.136 175.800 -0.221 0.000 1.096 60 F CA 0.839 58.753 58.000 -0.142 0.000 1.275 60 F CB -0.737 38.204 39.000 -0.097 0.000 1.008 60 F HN 0.270 nan 8.300 nan 0.000 0.480 61 A N 0.483 123.124 122.820 -0.300 0.000 1.930 61 A HA -0.119 4.234 4.320 0.056 0.000 0.217 61 A C 2.264 179.694 177.584 -0.257 0.000 1.175 61 A CA 2.261 54.073 52.037 -0.375 0.000 0.627 61 A CB -1.300 17.425 19.000 -0.458 0.000 0.815 61 A HN 0.415 nan 8.150 nan 0.000 0.443 62 K N -0.599 119.689 120.400 -0.187 0.000 2.155 62 K HA 0.365 4.718 4.320 0.056 0.000 0.203 62 K C 2.248 178.763 176.600 -0.141 0.000 1.052 62 K CA 1.508 57.716 56.287 -0.130 0.000 0.948 62 K CB -1.213 31.236 32.500 -0.084 0.000 0.728 62 K HN 0.850 nan 8.250 nan 0.000 0.448 63 A N 0.848 123.561 122.820 -0.180 0.000 2.070 63 A HA 0.072 4.426 4.320 0.056 0.000 0.220 63 A C 2.309 179.763 177.584 -0.216 0.000 1.159 63 A CA 1.425 53.353 52.037 -0.182 0.000 0.656 63 A CB -0.484 18.399 19.000 -0.194 0.000 0.800 63 A HN 0.638 nan 8.150 nan 0.000 0.453 64 L N -0.234 120.824 121.223 -0.275 0.000 2.042 64 L HA -0.196 4.178 4.340 0.056 0.000 0.210 64 L C 2.795 179.576 176.870 -0.147 0.000 1.076 64 L CA 2.597 57.293 54.840 -0.240 0.000 0.749 64 L CB -0.493 41.415 42.059 -0.251 0.000 0.893 64 L HN 0.401 nan 8.230 nan 0.000 0.432 65 R N -0.193 120.234 120.500 -0.122 0.000 2.120 65 R HA -0.049 4.324 4.340 0.056 0.000 0.234 65 R C 2.072 178.329 176.300 -0.071 0.000 1.123 65 R CA 2.366 58.416 56.100 -0.084 0.000 0.975 65 R CB -1.991 28.267 30.300 -0.071 0.000 0.866 65 R HN 0.650 nan 8.270 nan 0.000 0.446 66 I N -0.040 120.483 120.570 -0.078 0.000 3.526 66 I HA 0.276 4.480 4.170 0.056 0.000 0.294 66 I C 0.830 176.910 176.117 -0.061 0.000 1.229 66 I CA 0.705 61.968 61.300 -0.061 0.000 1.408 66 I CB 0.062 38.030 38.000 -0.054 0.000 1.127 66 I HN 0.372 nan 8.210 nan 0.000 0.439 67 D N 0.986 121.338 120.400 -0.080 0.000 2.317 67 D HA 0.511 5.184 4.640 0.056 0.000 0.234 67 D C 1.306 177.565 176.300 -0.069 0.000 1.112 67 D CA 0.597 54.552 54.000 -0.074 0.000 0.840 67 D CB 1.487 42.232 40.800 -0.091 0.000 1.078 67 D HN 0.466 nan 8.370 nan 0.000 0.486 68 E N 3.031 123.201 120.200 -0.049 0.000 2.152 68 E HA -0.156 4.227 4.350 0.056 0.000 0.192 68 E C 1.495 178.071 176.600 -0.039 0.000 0.983 68 E CA 1.236 57.611 56.400 -0.041 0.000 0.818 68 E CB -0.572 29.110 29.700 -0.030 0.000 0.758 68 E HN 0.754 nan 8.360 nan 0.000 0.467 69 E N -0.699 119.479 120.200 -0.037 0.000 2.072 69 E HA -0.048 4.335 4.350 0.056 0.000 0.191 69 E C 2.145 178.724 176.600 -0.035 0.000 0.985 69 E CA 1.044 57.427 56.400 -0.028 0.000 0.801 69 E CB -0.045 29.644 29.700 -0.019 0.000 0.750 69 E HN 0.404 nan 8.360 nan 0.000 0.452 70 L N 1.226 122.413 121.223 -0.061 0.000 2.109 70 L HA -0.155 4.218 4.340 0.056 0.000 0.207 70 L C 2.155 178.973 176.870 -0.088 0.000 1.086 70 L CA 1.562 56.347 54.840 -0.091 0.000 0.760 70 L CB -0.210 41.737 42.059 -0.187 0.000 0.910 70 L HN 0.057 nan 8.230 nan 0.000 0.437 71 Q N -0.791 118.959 119.800 -0.083 0.000 2.029 71 Q HA -0.340 4.034 4.340 0.056 0.000 0.209 71 Q C 2.271 178.242 176.000 -0.047 0.000 0.999 71 Q CA 2.661 58.424 55.803 -0.068 0.000 0.857 71 Q CB -0.212 28.492 28.738 -0.056 0.000 0.926 71 Q HN 0.578 nan 8.270 nan 0.000 0.415 72 Q N -0.434 119.344 119.800 -0.036 0.000 2.230 72 Q HA -0.119 4.254 4.340 0.056 0.000 0.202 72 Q C 2.081 178.069 176.000 -0.020 0.000 0.963 72 Q CA 1.091 56.878 55.803 -0.026 0.000 0.866 72 Q CB 0.096 28.820 28.738 -0.022 0.000 0.931 72 Q HN 0.002 nan 8.270 nan 0.000 0.452 73 K N 0.270 120.661 120.400 -0.015 0.000 2.057 73 K HA -0.103 4.250 4.320 0.056 0.000 0.207 73 K C 1.833 178.439 176.600 0.010 0.000 1.049 73 K CA 0.995 57.285 56.287 0.004 0.000 0.931 73 K CB -0.437 32.075 32.500 0.020 0.000 0.714 73 K HN 0.251 nan 8.250 nan 0.000 0.440 74 I N 1.059 121.627 120.570 -0.003 0.000 2.233 74 I HA -0.074 4.129 4.170 0.056 0.000 0.243 74 I C 2.592 178.699 176.117 -0.017 0.000 1.093 74 I CA 1.371 62.671 61.300 0.000 0.000 1.380 74 I CB -1.245 36.742 38.000 -0.021 0.000 1.067 74 I HN 0.315 nan 8.210 nan 0.000 0.413 75 E N 0.508 120.692 120.200 -0.027 0.000 2.118 75 E HA -0.202 4.181 4.350 0.056 0.000 0.195 75 E C 2.371 178.948 176.600 -0.038 0.000 0.992 75 E CA 1.388 57.767 56.400 -0.035 0.000 0.804 75 E CB -0.192 29.489 29.700 -0.032 0.000 0.741 75 E HN 0.352 nan 8.360 nan 0.000 0.458 76 S N 0.181 115.866 115.700 -0.024 0.000 2.356 76 S HA -0.175 4.329 4.470 0.056 0.000 0.223 76 S C 2.086 176.674 174.600 -0.020 0.000 1.032 76 S CA 1.502 59.691 58.200 -0.019 0.000 1.005 76 S CB 0.005 63.201 63.200 -0.007 0.000 0.867 76 S HN 0.157 nan 8.310 nan 0.000 0.449 77 R N 0.509 121.000 120.500 -0.015 0.000 2.092 77 R HA 0.062 4.435 4.340 0.056 0.000 0.231 77 R C 2.470 178.735 176.300 -0.059 0.000 1.119 77 R CA 1.376 57.465 56.100 -0.019 0.000 0.970 77 R CB -0.154 30.149 30.300 0.006 0.000 0.864 77 R HN 0.347 nan 8.270 nan 0.000 0.440 78 K N -0.819 119.536 120.400 -0.075 0.000 2.020 78 K HA -0.142 4.211 4.320 0.056 0.000 0.212 78 K C 1.940 178.434 176.600 -0.177 0.000 1.050 78 K CA 2.261 58.468 56.287 -0.132 0.000 0.929 78 K CB -0.147 32.284 32.500 -0.116 0.000 0.714 78 K HN 0.219 nan 8.250 nan 0.000 0.443 79 T N 1.349 115.821 114.554 -0.137 0.000 2.684 79 T HA -0.153 4.230 4.350 0.056 0.000 0.267 79 T C 1.256 175.861 174.700 -0.158 0.000 1.036 79 T CA 1.711 63.717 62.100 -0.157 0.000 1.148 79 T CB -0.364 68.441 68.868 -0.104 0.000 0.863 79 T HN 0.220 nan 8.240 nan 0.000 0.436 80 D N 0.894 121.241 120.400 -0.089 0.000 2.097 80 D HA -0.016 4.657 4.640 0.056 0.000 0.195 80 D C 2.117 178.361 176.300 -0.095 0.000 0.989 80 D CA 0.763 54.729 54.000 -0.057 0.000 0.827 80 D CB -0.464 40.332 40.800 -0.008 0.000 0.966 80 D HN 0.338 nan 8.370 nan 0.000 0.456 81 I N 0.361 120.858 120.570 -0.122 0.000 2.163 81 I HA -0.253 3.950 4.170 0.056 0.000 0.243 81 I C 2.520 178.517 176.117 -0.201 0.000 1.085 81 I CA 0.716 61.930 61.300 -0.143 0.000 1.347 81 I CB -0.145 37.758 38.000 -0.162 0.000 1.044 81 I HN -0.108 nan 8.210 nan 0.000 0.408 82 V N 0.954 120.673 119.914 -0.326 0.000 2.343 82 V HA -0.294 3.859 4.120 0.056 0.000 0.247 82 V C 2.276 178.270 176.094 -0.167 0.000 1.051 82 V CA 1.969 64.000 62.300 -0.448 0.000 1.036 82 V CB -0.300 31.181 31.823 -0.570 0.000 0.654 82 V HN 0.314 nan 8.190 nan 0.000 0.451 83 I N -0.482 119.981 120.570 -0.178 0.000 2.163 83 I HA -0.304 3.899 4.170 0.056 0.000 0.243 83 I C 2.603 178.729 176.117 0.015 0.000 1.085 83 I CA 1.777 63.014 61.300 -0.104 0.000 1.347 83 I CB -0.329 37.578 38.000 -0.154 0.000 1.044 83 I HN 0.339 nan 8.210 nan 0.000 0.408 84 Q N 0.381 120.174 119.800 -0.012 0.000 2.119 84 Q HA -0.185 4.189 4.340 0.056 0.000 0.201 84 Q C 2.309 178.342 176.000 0.057 0.000 0.972 84 Q CA 2.113 57.924 55.803 0.013 0.000 0.847 84 Q CB -0.369 28.363 28.738 -0.010 0.000 0.903 84 Q HN 0.349 nan 8.270 nan 0.000 0.433 85 S N -0.927 114.823 115.700 0.083 0.000 2.359 85 S HA -0.167 4.337 4.470 0.056 0.000 0.224 85 S C 1.845 176.583 174.600 0.230 0.000 1.035 85 S CA 1.696 60.015 58.200 0.198 0.000 1.018 85 S CB -0.179 63.224 63.200 0.339 0.000 0.876 85 S HN 0.507 nan 8.310 nan 0.000 0.448 86 M N 0.806 120.564 119.600 0.264 0.000 2.175 86 M HA -0.026 4.488 4.480 0.056 0.000 0.264 86 M C 2.401 178.784 176.300 0.139 0.000 1.063 86 M CA 1.397 56.829 55.300 0.220 0.000 1.119 86 M CB -0.452 32.315 32.600 0.279 0.000 1.377 86 M HN 0.457 nan 8.290 nan 0.000 0.415 87 A N 1.006 123.897 122.820 0.119 0.000 1.902 87 A HA -0.192 4.162 4.320 0.056 0.000 0.217 87 A C 1.773 179.390 177.584 0.054 0.000 1.181 87 A CA 2.147 54.229 52.037 0.076 0.000 0.623 87 A CB -1.149 17.883 19.000 0.054 0.000 0.818 87 A HN 0.622 nan 8.150 nan 0.000 0.443 88 N N -0.216 118.519 118.700 0.058 0.000 2.120 88 N HA -0.116 4.658 4.740 0.056 0.000 0.188 88 N C 1.641 177.171 175.510 0.034 0.000 1.024 88 N CA 1.515 54.590 53.050 0.041 0.000 0.852 88 N CB -0.337 38.177 38.487 0.045 0.000 1.003 88 N HN 0.523 nan 8.380 nan 0.000 0.424 89 I N 1.111 121.706 120.570 0.042 0.000 2.202 89 I HA -0.226 3.978 4.170 0.056 0.000 0.242 89 I C 2.029 178.156 176.117 0.017 0.000 1.091 89 I CA 0.963 62.274 61.300 0.018 0.000 1.368 89 I CB -0.293 37.706 38.000 -0.003 0.000 1.058 89 I HN 0.130 nan 8.210 nan 0.000 0.410 90 L N -0.174 121.068 121.223 0.032 0.000 2.127 90 L HA -0.224 4.150 4.340 0.056 0.000 0.211 90 L C 2.705 179.585 176.870 0.016 0.000 1.089 90 L CA 1.133 55.989 54.840 0.025 0.000 0.757 90 L CB -0.580 41.500 42.059 0.035 0.000 0.899 90 L HN 0.243 nan 8.230 nan 0.000 0.434 91 S N -0.049 115.661 115.700 0.017 0.000 2.383 91 S HA -0.104 4.399 4.470 0.056 0.000 0.227 91 S C 1.932 176.535 174.600 0.006 0.000 1.026 91 S CA 1.290 59.497 58.200 0.010 0.000 0.981 91 S CB -0.251 62.956 63.200 0.012 0.000 0.818 91 S HN 0.553 nan 8.310 nan 0.000 0.472 92 G N 1.160 109.963 108.800 0.005 0.000 2.534 92 G HA2 0.136 4.129 3.960 0.056 0.000 0.217 92 G HA3 0.136 4.129 3.960 0.056 0.000 0.217 92 G C 0.627 175.526 174.900 -0.002 0.000 1.128 92 G CA 0.042 45.142 45.100 0.000 0.000 0.784 92 G HN 0.425 nan 8.290 nan 0.000 0.542 93 L N 0.000 121.223 121.223 0.000 0.000 2.949 93 L HA 0.000 4.373 4.340 0.056 0.000 0.249 93 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 93 L CB 0.000 42.060 42.059 0.002 0.000 0.961 93 L HN 0.000 nan 8.230 nan 0.000 0.502