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_A DATA FIRST_RESID 2 DATA SEQUENCE DKIIHLTDDS FDTDVLKADG AILVDFWAEW CGPCKMIAPI LDEIADEYQG DATA SEQUENCE KLTVAKLNID QNPGTAPKYG IRSIPTLLLF KNGEVAATKV GALSKGQLKE DATA SEQUENCE FLDANL 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 0.000 176.298 176.300 -0.003 0.000 2.045 2 D CA 0.000 53.997 54.000 -0.006 0.000 0.868 2 D CB 0.000 40.795 40.800 -0.007 0.000 0.688 3 K N 0.178 120.576 120.400 -0.003 0.000 2.402 3 K HA 0.423 4.743 4.320 -0.001 0.000 0.204 3 K C -0.107 176.491 176.600 -0.004 0.000 1.056 3 K CA -0.139 56.147 56.287 -0.001 0.000 1.069 3 K CB 1.383 33.885 32.500 0.003 0.000 0.888 3 K HN 0.190 nan 8.250 nan 0.000 0.546 4 I N 2.550 123.116 120.570 -0.007 0.000 2.452 4 I HA 0.078 4.247 4.170 -0.001 0.000 0.287 4 I C 0.186 176.308 176.117 0.010 0.000 1.079 4 I CA -0.270 61.023 61.300 -0.012 0.000 1.387 4 I CB 0.633 38.616 38.000 -0.028 0.000 1.404 4 I HN -0.029 nan 8.210 nan 0.000 0.522 5 I N 6.367 126.936 120.570 -0.001 0.000 2.556 5 I HA -0.010 4.160 4.170 -0.001 0.000 0.284 5 I C 0.697 176.842 176.117 0.047 0.000 1.114 5 I CA 0.038 61.347 61.300 0.015 0.000 1.418 5 I CB 0.169 38.154 38.000 -0.026 0.000 1.394 5 I HN 0.540 nan 8.210 nan 0.000 0.552 6 H N 7.984 127.053 119.070 -0.001 0.000 2.705 6 H HA 0.381 4.936 4.556 -0.001 0.000 0.291 6 H C -0.810 174.534 175.328 0.027 0.000 1.085 6 H CA -0.495 55.570 56.048 0.028 0.000 1.357 6 H CB 0.624 30.408 29.762 0.037 0.000 1.419 6 H HN 0.467 nan 8.280 nan 0.000 0.462 7 L N 3.915 125.007 121.223 -0.218 0.000 2.431 7 L HA 0.364 4.703 4.340 -0.001 0.000 0.260 7 L C 0.856 177.675 176.870 -0.086 0.000 1.098 7 L CA -0.547 54.242 54.840 -0.084 0.000 0.800 7 L CB 1.568 43.615 42.059 -0.021 0.000 1.210 7 L HN 0.679 nan 8.230 nan 0.000 0.465 8 T N -4.759 109.820 114.554 0.042 0.000 2.841 8 T HA 0.245 4.595 4.350 -0.001 0.000 0.296 8 T C 0.215 174.969 174.700 0.091 0.000 1.166 8 T CA -0.792 61.340 62.100 0.053 0.000 1.007 8 T CB 1.642 70.560 68.868 0.083 0.000 1.253 8 T HN 0.430 nan 8.240 nan 0.000 0.511 9 D N 0.539 120.974 120.400 0.058 0.000 2.158 9 D HA -0.095 4.544 4.640 -0.001 0.000 0.197 9 D C 1.200 177.559 176.300 0.099 0.000 0.995 9 D CA 1.452 55.487 54.000 0.057 0.000 0.846 9 D CB -0.100 40.715 40.800 0.024 0.000 0.941 9 D HN 0.584 nan 8.370 nan 0.000 0.456 10 D N -0.814 119.637 120.400 0.084 0.000 2.289 10 D HA -0.038 4.602 4.640 -0.001 0.000 0.207 10 D C 1.976 178.327 176.300 0.085 0.000 0.966 10 D CA 0.600 54.646 54.000 0.077 0.000 0.868 10 D CB -0.023 40.810 40.800 0.055 0.000 0.943 10 D HN 0.185 nan 8.370 nan 0.000 0.514 11 S N -0.852 114.904 115.700 0.094 0.000 2.524 11 S HA 0.000 4.470 4.470 -0.001 0.000 0.216 11 S C 1.822 176.458 174.600 0.061 0.000 0.987 11 S CA -0.392 57.847 58.200 0.064 0.000 0.909 11 S CB -0.451 62.779 63.200 0.050 0.000 0.781 11 S HN 0.106 nan 8.310 nan 0.000 0.521 12 F N 3.820 123.751 119.950 -0.032 0.000 2.065 12 F HA -0.150 4.376 4.527 -0.001 0.000 0.298 12 F C 2.643 178.400 175.800 -0.070 0.000 1.112 12 F CA 2.089 60.053 58.000 -0.060 0.000 1.212 12 F CB -1.101 37.888 39.000 -0.018 0.000 0.975 12 F HN 0.391 nan 8.300 nan 0.000 0.476 13 D N -1.259 119.223 120.400 0.136 0.000 2.106 13 D HA -0.282 4.357 4.640 -0.001 0.000 0.191 13 D C 1.994 178.251 176.300 -0.071 0.000 0.997 13 D CA 2.699 56.725 54.000 0.044 0.000 0.834 13 D CB -1.587 39.264 40.800 0.085 0.000 0.956 13 D HN 0.483 nan 8.370 nan 0.000 0.448 14 T N -2.688 111.833 114.554 -0.054 0.000 2.857 14 T HA -0.079 4.270 4.350 -0.001 0.000 0.266 14 T C 1.485 176.112 174.700 -0.122 0.000 1.048 14 T CA 1.702 63.761 62.100 -0.068 0.000 1.139 14 T CB -0.118 68.731 68.868 -0.032 0.000 0.874 14 T HN 0.265 nan 8.240 nan 0.000 0.455 15 D N 0.659 120.959 120.400 -0.166 0.000 2.183 15 D HA 0.065 4.705 4.640 -0.001 0.000 0.203 15 D C 2.132 178.233 176.300 -0.330 0.000 0.969 15 D CA 0.727 54.603 54.000 -0.207 0.000 0.842 15 D CB 0.139 40.828 40.800 -0.186 0.000 0.957 15 D HN 0.418 nan 8.370 nan 0.000 0.484 16 V N 0.011 119.601 119.914 -0.540 0.000 2.840 16 V HA 0.048 4.168 4.120 -0.001 0.000 0.234 16 V C 2.427 178.208 176.094 -0.523 0.000 1.159 16 V CA 0.155 62.007 62.300 -0.746 0.000 1.194 16 V CB -0.266 30.605 31.823 -1.587 0.000 0.971 16 V HN 0.043 nan 8.190 nan 0.000 0.494 17 L N -0.039 120.923 121.223 -0.435 0.000 2.141 17 L HA -0.068 4.271 4.340 -0.001 0.000 0.209 17 L C 2.067 178.889 176.870 -0.080 0.000 1.094 17 L CA 1.587 56.327 54.840 -0.168 0.000 0.763 17 L CB -0.443 41.601 42.059 -0.024 0.000 0.908 17 L HN 0.304 nan 8.230 nan 0.000 0.437 18 K N -0.194 120.149 120.400 -0.095 0.000 2.358 18 K HA 0.268 4.587 4.320 -0.001 0.000 0.197 18 K C 0.589 177.155 176.600 -0.056 0.000 1.025 18 K CA -0.280 55.977 56.287 -0.050 0.000 1.104 18 K CB 0.620 33.099 32.500 -0.035 0.000 0.855 18 K HN 0.146 nan 8.250 nan 0.000 0.531 19 A N 1.316 124.084 122.820 -0.087 0.000 2.313 19 A HA 0.149 4.468 4.320 -0.001 0.000 0.261 19 A C -0.463 177.099 177.584 -0.038 0.000 1.090 19 A CA -0.271 51.724 52.037 -0.071 0.000 0.807 19 A CB 0.349 19.286 19.000 -0.105 0.000 1.055 19 A HN 0.062 nan 8.150 nan 0.000 0.492 20 D N 0.099 120.483 120.400 -0.026 0.000 2.198 20 D HA 0.513 5.153 4.640 -0.001 0.000 0.245 20 D C 0.706 177.004 176.300 -0.004 0.000 1.079 20 D CA 1.539 55.533 54.000 -0.010 0.000 0.854 20 D CB 1.346 42.141 40.800 -0.007 0.000 1.148 20 D HN 1.153 nan 8.370 nan 0.000 0.456 21 G N 1.109 109.913 108.800 0.007 0.000 2.828 21 G HA2 0.084 4.044 3.960 -0.001 0.000 0.463 21 G HA3 0.084 4.044 3.960 -0.001 0.000 0.463 21 G C -0.070 174.843 174.900 0.022 0.000 1.394 21 G CA -0.459 44.649 45.100 0.014 0.000 0.862 21 G HN 0.719 nan 8.290 nan 0.000 0.540 22 A N -0.573 122.263 122.820 0.027 0.000 2.511 22 A HA 0.560 4.879 4.320 -0.001 0.000 0.242 22 A C 0.484 178.089 177.584 0.036 0.000 1.069 22 A CA 0.852 52.910 52.037 0.036 0.000 0.763 22 A CB -0.173 18.841 19.000 0.024 0.000 1.001 22 A HN 1.407 nan 8.150 nan 0.000 0.498 23 I N 2.642 123.253 120.570 0.069 0.000 2.468 23 I HA 0.253 4.422 4.170 -0.001 0.000 0.285 23 I C -0.670 175.519 176.117 0.120 0.000 1.039 23 I CA -0.519 60.813 61.300 0.054 0.000 1.074 23 I CB 1.779 39.772 38.000 -0.011 0.000 1.228 23 I HN 0.570 nan 8.210 nan 0.000 0.436 24 L N 8.201 129.464 121.223 0.066 0.000 2.290 24 L HA 0.550 4.889 4.340 -0.001 0.000 0.284 24 L C -0.621 176.292 176.870 0.071 0.000 1.078 24 L CA -0.064 54.830 54.840 0.089 0.000 0.815 24 L CB 1.171 43.254 42.059 0.039 0.000 1.162 24 L HN 0.360 nan 8.230 nan 0.000 0.435 25 V N 4.183 124.179 119.914 0.137 0.000 2.448 25 V HA 0.336 4.456 4.120 -0.001 0.000 0.295 25 V C -0.719 175.389 176.094 0.023 0.000 1.025 25 V CA -0.740 61.590 62.300 0.050 0.000 0.859 25 V CB 1.621 33.519 31.823 0.125 0.000 0.988 25 V HN 0.739 nan 8.190 nan 0.000 0.431 26 D N 3.909 124.273 120.400 -0.060 0.000 2.359 26 D HA 0.379 5.019 4.640 -0.001 0.000 0.230 26 D C -0.782 175.517 176.300 -0.001 0.000 1.118 26 D CA -0.185 53.818 54.000 0.006 0.000 0.844 26 D CB 0.587 41.361 40.800 -0.043 0.000 1.059 26 D HN 0.259 nan 8.370 nan 0.000 0.493 27 F N 5.245 125.284 119.950 0.149 0.000 2.424 27 F HA 0.431 4.957 4.527 -0.002 0.000 0.356 27 F C 0.249 176.143 175.800 0.157 0.000 1.110 27 F CA -0.330 57.746 58.000 0.126 0.000 1.161 27 F CB 0.596 39.626 39.000 0.050 0.000 1.115 27 F HN 0.339 nan 8.300 nan 0.000 0.507 28 W N 2.257 123.554 121.300 -0.004 0.000 2.988 28 W HA 0.861 5.520 4.660 -0.001 0.000 0.355 28 W C -2.138 174.235 176.519 -0.243 0.000 1.233 28 W CA -1.767 55.498 57.345 -0.134 0.000 1.176 28 W CB 1.297 30.676 29.460 -0.136 0.000 1.477 28 W HN 0.699 nan 8.180 nan 0.000 0.582 29 A N 0.717 123.240 122.820 -0.495 0.000 2.589 29 A HA 0.327 4.646 4.320 -0.001 0.000 0.296 29 A C 0.458 177.682 177.584 -0.600 0.000 1.062 29 A CA -0.165 51.271 52.037 -1.002 0.000 0.686 29 A CB 1.837 19.992 19.000 -1.409 0.000 1.282 29 A HN 0.727 nan 8.150 nan 0.000 0.404 30 E N 1.217 121.145 120.200 -0.454 0.000 2.209 30 E HA -0.146 4.203 4.350 -0.001 0.000 0.196 30 E C 0.893 177.500 176.600 0.012 0.000 0.993 30 E CA 2.073 58.481 56.400 0.014 0.000 0.819 30 E CB 0.054 29.811 29.700 0.094 0.000 0.745 30 E HN 0.826 nan 8.360 nan 0.000 0.477 31 W N -0.285 121.060 121.300 0.074 0.000 3.345 31 W HA 0.216 4.876 4.660 -0.001 0.000 0.282 31 W C 0.365 176.923 176.519 0.066 0.000 1.302 31 W CA -0.632 56.747 57.345 0.057 0.000 1.724 31 W CB -1.223 28.252 29.460 0.025 0.000 1.104 31 W HN -0.016 nan 8.180 nan 0.000 0.694 32 C N 3.294 122.535 119.300 -0.099 0.000 2.203 32 C HA 0.611 5.070 4.460 -0.001 0.000 0.325 32 C C 2.045 177.056 174.990 0.036 0.000 1.156 32 C CA 0.366 59.354 59.018 -0.050 0.000 1.597 32 C CB -0.166 27.392 27.740 -0.303 0.000 2.148 32 C HN 0.474 nan 8.230 nan 0.000 0.472 33 G N 6.355 115.206 108.800 0.084 0.000 2.480 33 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.216 33 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.216 33 G C -0.618 174.301 174.900 0.031 0.000 1.200 33 G CA 1.184 46.321 45.100 0.061 0.000 0.782 33 G HN 0.628 nan 8.290 nan 0.000 0.554 34 P HA -0.041 nan 4.420 nan 0.000 0.219 34 P C 1.836 179.131 177.300 -0.008 0.000 1.146 34 P CA 0.916 64.020 63.100 0.007 0.000 0.808 34 P CB -0.136 31.570 31.700 0.011 0.000 0.779 35 C N -0.271 119.031 119.300 0.003 0.000 2.432 35 C HA -0.122 4.337 4.460 -0.001 0.000 0.277 35 C C 2.477 177.431 174.990 -0.060 0.000 1.249 35 C CA 0.934 59.952 59.018 0.001 0.000 1.725 35 C CB -1.352 26.441 27.740 0.088 0.000 2.028 35 C HN 0.294 nan 8.230 nan 0.000 0.477 36 K N 0.066 120.446 120.400 -0.034 0.000 2.097 36 K HA -0.149 4.170 4.320 -0.001 0.000 0.206 36 K C 1.955 178.513 176.600 -0.070 0.000 1.049 36 K CA 1.361 57.609 56.287 -0.065 0.000 0.933 36 K CB -0.293 32.199 32.500 -0.012 0.000 0.717 36 K HN 0.349 nan 8.250 nan 0.000 0.442 37 M N 1.000 120.574 119.600 -0.043 0.000 2.202 37 M HA -0.141 4.338 4.480 -0.001 0.000 0.262 37 M C 1.877 178.141 176.300 -0.060 0.000 1.063 37 M CA 1.514 56.790 55.300 -0.041 0.000 1.097 37 M CB -0.080 32.505 32.600 -0.024 0.000 1.382 37 M HN 0.268 nan 8.290 nan 0.000 0.413 38 I N -4.032 116.490 120.570 -0.080 0.000 3.783 38 I HA 0.284 4.453 4.170 -0.001 0.000 0.310 38 I C 1.971 178.009 176.117 -0.131 0.000 1.274 38 I CA 0.558 61.802 61.300 -0.093 0.000 1.294 38 I CB -0.644 37.304 38.000 -0.088 0.000 1.051 38 I HN 0.064 nan 8.210 nan 0.000 0.435 39 A N 2.906 125.620 122.820 -0.176 0.000 1.903 39 A HA -0.108 4.211 4.320 -0.001 0.000 0.219 39 A C 0.160 177.643 177.584 -0.168 0.000 1.191 39 A CA 2.244 54.137 52.037 -0.241 0.000 0.638 39 A CB -2.064 16.747 19.000 -0.314 0.000 0.823 39 A HN 0.442 nan 8.150 nan 0.000 0.451 40 P HA -0.073 nan 4.420 nan 0.000 0.221 40 P C 1.558 178.818 177.300 -0.067 0.000 1.150 40 P CA 1.132 64.181 63.100 -0.085 0.000 0.800 40 P CB -0.303 31.360 31.700 -0.062 0.000 0.787 41 I N -3.833 116.697 120.570 -0.066 0.000 2.394 41 I HA -0.177 3.992 4.170 -0.001 0.000 0.251 41 I C 1.885 177.970 176.117 -0.053 0.000 1.136 41 I CA 1.479 62.750 61.300 -0.048 0.000 1.425 41 I CB -1.107 36.869 38.000 -0.041 0.000 1.079 41 I HN -0.168 nan 8.210 nan 0.000 0.425 42 L N 1.172 122.346 121.223 -0.082 0.000 2.093 42 L HA -0.141 4.198 4.340 -0.001 0.000 0.208 42 L C 2.347 179.178 176.870 -0.064 0.000 1.085 42 L CA 1.253 56.042 54.840 -0.085 0.000 0.755 42 L CB -0.961 41.023 42.059 -0.124 0.000 0.904 42 L HN 0.298 nan 8.230 nan 0.000 0.435 43 D N 0.347 120.708 120.400 -0.065 0.000 2.123 43 D HA -0.195 4.445 4.640 -0.001 0.000 0.196 43 D C 2.020 178.311 176.300 -0.015 0.000 0.992 43 D CA 1.409 55.383 54.000 -0.043 0.000 0.833 43 D CB -0.059 40.712 40.800 -0.048 0.000 0.954 43 D HN 0.468 nan 8.370 nan 0.000 0.455 44 E N 0.270 120.464 120.200 -0.009 0.000 2.072 44 E HA -0.096 4.254 4.350 -0.001 0.000 0.191 44 E C 2.252 178.885 176.600 0.055 0.000 0.985 44 E CA 0.242 56.652 56.400 0.017 0.000 0.801 44 E CB 0.128 29.837 29.700 0.015 0.000 0.750 44 E HN 0.158 nan 8.360 nan 0.000 0.452 45 I N 1.308 121.905 120.570 0.046 0.000 2.208 45 I HA -0.254 3.915 4.170 -0.001 0.000 0.245 45 I C 2.423 178.606 176.117 0.111 0.000 1.097 45 I CA 1.220 62.569 61.300 0.082 0.000 1.363 45 I CB -1.342 36.622 38.000 -0.060 0.000 1.051 45 I HN 0.056 nan 8.210 nan 0.000 0.413 46 A N 0.600 123.445 122.820 0.042 0.000 1.883 46 A HA -0.226 4.093 4.320 -0.001 0.000 0.217 46 A C 2.022 179.645 177.584 0.064 0.000 1.186 46 A CA 2.036 54.098 52.037 0.041 0.000 0.624 46 A CB -0.624 18.378 19.000 0.004 0.000 0.822 46 A HN 0.357 nan 8.150 nan 0.000 0.444 47 D N -0.331 120.100 120.400 0.052 0.000 2.097 47 D HA -0.123 4.516 4.640 -0.001 0.000 0.195 47 D C 1.969 178.303 176.300 0.057 0.000 0.989 47 D CA 1.568 55.593 54.000 0.042 0.000 0.827 47 D CB -0.440 40.374 40.800 0.024 0.000 0.966 47 D HN 0.664 nan 8.370 nan 0.000 0.456 48 E N -0.686 119.571 120.200 0.095 0.000 2.106 48 E HA -0.144 4.206 4.350 -0.001 0.000 0.192 48 E C 1.092 177.699 176.600 0.012 0.000 0.984 48 E CA 0.683 57.123 56.400 0.066 0.000 0.806 48 E CB -0.033 29.736 29.700 0.116 0.000 0.750 48 E HN 0.370 nan 8.360 nan 0.000 0.458 49 Y N 0.922 121.219 120.300 -0.004 0.000 2.493 49 Y HA 0.119 4.667 4.550 -0.003 0.000 0.275 49 Y C 0.583 176.480 175.900 -0.005 0.000 1.183 49 Y CA -0.271 57.827 58.100 -0.003 0.000 1.258 49 Y CB 0.044 38.505 38.460 0.001 0.000 1.108 49 Y HN -0.037 nan 8.280 nan 0.000 0.521 50 Q N 0.466 120.327 119.800 0.101 0.000 2.269 50 Q HA 0.179 4.518 4.340 -0.001 0.000 0.300 50 Q C 1.269 177.289 176.000 0.033 0.000 1.070 50 Q CA 1.486 57.321 55.803 0.055 0.000 0.957 50 Q CB 0.176 28.931 28.738 0.029 0.000 1.131 50 Q HN 0.753 nan 8.270 nan 0.000 0.377 51 G N 1.911 110.730 108.800 0.032 0.000 2.317 51 G HA2 -0.384 3.575 3.960 -0.001 0.000 0.227 51 G HA3 -0.384 3.575 3.960 -0.001 0.000 0.227 51 G C 0.844 175.762 174.900 0.030 0.000 1.042 51 G CA 0.620 45.732 45.100 0.020 0.000 0.623 51 G HN 0.753 nan 8.290 nan 0.000 0.509 52 K N -1.033 119.402 120.400 0.057 0.000 2.335 52 K HA 0.823 5.142 4.320 -0.001 0.000 0.195 52 K C 0.709 177.365 176.600 0.093 0.000 1.058 52 K CA 1.506 57.839 56.287 0.076 0.000 0.988 52 K CB 0.514 33.074 32.500 0.100 0.000 0.880 52 K HN 1.543 nan 8.250 nan 0.000 0.513 53 L N -0.147 121.140 121.223 0.106 0.000 2.466 53 L HA 0.580 4.919 4.340 -0.001 0.000 0.258 53 L C -1.482 175.416 176.870 0.046 0.000 0.973 53 L CA -0.161 54.724 54.840 0.074 0.000 0.826 53 L CB 2.573 44.679 42.059 0.080 0.000 1.372 53 L HN 0.035 nan 8.230 nan 0.000 0.409 54 T N 3.001 117.565 114.554 0.016 0.000 2.797 54 T HA 0.692 5.041 4.350 -0.001 0.000 0.279 54 T C -0.728 173.962 174.700 -0.017 0.000 0.991 54 T CA -0.457 61.641 62.100 -0.003 0.000 0.979 54 T CB 1.633 70.488 68.868 -0.021 0.000 0.943 54 T HN 0.389 nan 8.240 nan 0.000 0.444 55 V N 2.183 122.084 119.914 -0.022 0.000 2.532 55 V HA 0.885 5.004 4.120 -0.001 0.000 0.295 55 V C 0.078 176.145 176.094 -0.046 0.000 1.041 55 V CA -0.681 61.598 62.300 -0.036 0.000 0.926 55 V CB 1.306 33.105 31.823 -0.041 0.000 0.992 55 V HN 1.142 nan 8.190 nan 0.000 0.457 56 A N 4.526 127.311 122.820 -0.058 0.000 2.549 56 A HA 0.834 5.153 4.320 -0.001 0.000 0.297 56 A C -0.988 176.545 177.584 -0.085 0.000 1.061 56 A CA -0.885 51.108 52.037 -0.074 0.000 0.690 56 A CB 1.736 20.672 19.000 -0.105 0.000 1.287 56 A HN 0.755 nan 8.150 nan 0.000 0.402 57 K N 0.556 120.912 120.400 -0.075 0.000 2.324 57 K HA 0.672 4.991 4.320 -0.001 0.000 0.253 57 K C -1.659 174.913 176.600 -0.047 0.000 0.932 57 K CA -0.550 55.721 56.287 -0.027 0.000 0.799 57 K CB 2.594 35.097 32.500 0.006 0.000 1.154 57 K HN 0.490 nan 8.250 nan 0.000 0.425 58 L N 2.881 124.066 121.223 -0.063 0.000 2.342 58 L HA 0.312 4.652 4.340 -0.001 0.000 0.276 58 L C -0.858 175.867 176.870 -0.243 0.000 0.997 58 L CA -0.471 54.258 54.840 -0.186 0.000 0.838 58 L CB 1.251 43.095 42.059 -0.358 0.000 1.224 58 L HN 0.579 nan 8.230 nan 0.000 0.416 59 N N 4.998 123.469 118.700 -0.382 0.000 2.430 59 N HA 0.082 4.821 4.740 -0.001 0.000 0.265 59 N C 1.108 176.362 175.510 -0.426 0.000 1.100 59 N CA -0.101 52.461 53.050 -0.815 0.000 0.961 59 N CB 1.065 39.107 38.487 -0.742 0.000 1.075 59 N HN 0.843 nan 8.380 nan 0.000 0.478 60 I N 0.493 120.833 120.570 -0.384 0.000 2.928 60 I HA 0.001 4.170 4.170 -0.001 0.000 0.266 60 I C 0.669 176.742 176.117 -0.074 0.000 1.234 60 I CA 0.629 61.855 61.300 -0.124 0.000 1.483 60 I CB 0.091 38.080 38.000 -0.019 0.000 1.097 60 I HN 0.225 nan 8.210 nan 0.000 0.455 61 D N 1.670 121.996 120.400 -0.124 0.000 2.120 61 D HA -0.131 4.508 4.640 -0.001 0.000 0.202 61 D C 2.171 178.451 176.300 -0.032 0.000 0.972 61 D CA 1.371 55.359 54.000 -0.019 0.000 0.837 61 D CB -0.199 40.616 40.800 0.026 0.000 0.989 61 D HN 0.582 nan 8.370 nan 0.000 0.469 62 Q N 0.149 119.904 119.800 -0.075 0.000 2.369 62 Q HA 0.051 4.390 4.340 -0.001 0.000 0.206 62 Q C 0.018 176.005 176.000 -0.022 0.000 0.963 62 Q CA 0.604 56.388 55.803 -0.032 0.000 0.894 62 Q CB 0.277 29.006 28.738 -0.015 0.000 0.965 62 Q HN 0.156 nan 8.270 nan 0.000 0.475 63 N N 0.621 119.297 118.700 -0.041 0.000 2.725 63 N HA 0.124 4.863 4.740 -0.001 0.000 0.248 63 N C -2.436 173.070 175.510 -0.007 0.000 1.402 63 N CA -0.777 52.260 53.050 -0.021 0.000 0.766 63 N CB 1.469 39.935 38.487 -0.034 0.000 1.223 63 N HN 0.049 nan 8.380 nan 0.000 0.515 64 P HA 0.057 nan 4.420 nan 0.000 0.241 64 P C 1.324 178.625 177.300 0.002 0.000 1.191 64 P CA 0.409 63.514 63.100 0.008 0.000 0.771 64 P CB 0.405 32.111 31.700 0.009 0.000 0.929 65 G N 0.451 109.249 108.800 -0.004 0.000 2.394 65 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.215 65 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.215 65 G C 1.382 176.263 174.900 -0.031 0.000 1.165 65 G CA 1.112 46.202 45.100 -0.016 0.000 0.784 65 G HN 0.190 nan 8.290 nan 0.000 0.535 66 T N 1.770 116.306 114.554 -0.031 0.000 2.809 66 T HA 0.143 4.492 4.350 -0.001 0.000 0.260 66 T C 2.847 177.558 174.700 0.018 0.000 1.039 66 T CA 1.260 63.323 62.100 -0.063 0.000 1.141 66 T CB -0.465 68.261 68.868 -0.238 0.000 0.869 66 T HN 0.338 nan 8.240 nan 0.000 0.437 67 A N 2.634 125.467 122.820 0.021 0.000 1.896 67 A HA -0.130 4.189 4.320 -0.001 0.000 0.220 67 A C 0.228 177.736 177.584 -0.127 0.000 1.206 67 A CA 1.830 53.757 52.037 -0.183 0.000 0.647 67 A CB -1.828 17.090 19.000 -0.135 0.000 0.828 67 A HN 0.386 nan 8.150 nan 0.000 0.455 68 P HA -0.159 nan 4.420 nan 0.000 0.216 68 P C 0.927 178.153 177.300 -0.123 0.000 1.150 68 P CA 1.571 64.621 63.100 -0.083 0.000 0.837 68 P CB -0.144 31.519 31.700 -0.062 0.000 0.786 69 K N -1.940 118.356 120.400 -0.172 0.000 2.442 69 K HA -0.140 4.179 4.320 -0.001 0.000 0.199 69 K C 0.834 177.064 176.600 -0.617 0.000 1.044 69 K CA 1.206 57.273 56.287 -0.367 0.000 0.941 69 K CB -0.403 31.833 32.500 -0.440 0.000 0.759 69 K HN 0.355 nan 8.250 nan 0.000 0.472 70 Y N -0.702 119.539 120.300 -0.098 0.000 2.557 70 Y HA 0.213 4.762 4.550 -0.002 0.000 0.247 70 Y C 1.108 176.938 175.900 -0.117 0.000 1.164 70 Y CA -0.184 57.860 58.100 -0.094 0.000 1.218 70 Y CB 1.227 39.620 38.460 -0.111 0.000 1.210 70 Y HN 0.110 nan 8.280 nan 0.000 0.529 71 G N 1.689 110.465 108.800 -0.040 0.000 2.283 71 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.280 71 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.280 71 G C 0.037 174.906 174.900 -0.051 0.000 1.029 71 G CA 0.090 45.165 45.100 -0.043 0.000 0.840 71 G HN 0.396 nan 8.290 nan 0.000 0.505 72 I N -0.465 120.047 120.570 -0.096 0.000 2.533 72 I HA 0.179 4.349 4.170 -0.001 0.000 0.284 72 I C 1.747 177.820 176.117 -0.073 0.000 1.109 72 I CA -0.084 61.139 61.300 -0.129 0.000 1.412 72 I CB 0.802 38.623 38.000 -0.299 0.000 1.396 72 I HN 0.175 nan 8.210 nan 0.000 0.543 73 R N 3.110 123.585 120.500 -0.041 0.000 2.195 73 R HA 0.129 4.468 4.340 -0.001 0.000 0.197 73 R C 0.301 176.608 176.300 0.011 0.000 0.990 73 R CA 0.376 56.468 56.100 -0.013 0.000 1.048 73 R CB 0.410 30.705 30.300 -0.008 0.000 0.997 73 R HN 0.792 nan 8.270 nan 0.000 0.502 74 S N 0.071 115.778 115.700 0.012 0.000 2.685 74 S HA 0.622 5.091 4.470 -0.001 0.000 0.282 74 S C -0.565 174.058 174.600 0.038 0.000 1.159 74 S CA -1.077 57.148 58.200 0.042 0.000 0.833 74 S CB 1.755 64.979 63.200 0.040 0.000 1.151 74 S HN 0.210 nan 8.310 nan 0.000 0.485 75 I N -1.887 118.715 120.570 0.054 0.000 2.828 75 I HA 0.736 4.905 4.170 -0.001 0.000 0.302 75 I C -2.971 173.165 176.117 0.032 0.000 1.101 75 I CA -2.789 58.536 61.300 0.042 0.000 1.031 75 I CB 2.334 40.340 38.000 0.010 0.000 1.231 75 I HN 0.450 nan 8.210 nan 0.000 0.427 76 P HA 0.301 nan 4.420 nan 0.000 0.276 76 P C -0.769 176.565 177.300 0.056 0.000 1.244 76 P CA -0.027 63.112 63.100 0.066 0.000 0.801 76 P CB 1.274 33.001 31.700 0.045 0.000 1.006 77 T N 1.991 116.615 114.554 0.116 0.000 2.881 77 T HA 0.488 4.838 4.350 -0.001 0.000 0.290 77 T C -0.281 174.528 174.700 0.182 0.000 1.000 77 T CA -0.455 61.700 62.100 0.092 0.000 0.978 77 T CB 0.646 69.541 68.868 0.045 0.000 0.997 77 T HN 0.187 nan 8.240 nan 0.000 0.443 78 L N 3.688 124.951 121.223 0.067 0.000 2.296 78 L HA 0.587 4.926 4.340 -0.001 0.000 0.286 78 L C -1.026 175.907 176.870 0.106 0.000 1.023 78 L CA -1.030 53.857 54.840 0.079 0.000 0.812 78 L CB 1.071 43.089 42.059 -0.068 0.000 1.223 78 L HN 0.290 nan 8.230 nan 0.000 0.421 79 L N 4.140 125.476 121.223 0.188 0.000 2.322 79 L HA 0.459 4.799 4.340 -0.001 0.000 0.281 79 L C -0.467 176.437 176.870 0.056 0.000 1.014 79 L CA -0.264 54.607 54.840 0.051 0.000 0.815 79 L CB 1.732 43.762 42.059 -0.049 0.000 1.247 79 L HN 0.389 nan 8.230 nan 0.000 0.421 80 L N 4.139 125.357 121.223 -0.010 0.000 2.257 80 L HA 0.517 4.856 4.340 -0.001 0.000 0.290 80 L C -1.014 175.779 176.870 -0.128 0.000 1.044 80 L CA 0.300 55.151 54.840 0.018 0.000 0.810 80 L CB 0.157 42.233 42.059 0.029 0.000 1.193 80 L HN 0.279 nan 8.230 nan 0.000 0.425 81 F N 4.372 124.325 119.950 0.006 0.000 2.408 81 F HA 0.521 5.048 4.527 -0.001 0.000 0.344 81 F C 0.274 176.067 175.800 -0.013 0.000 1.112 81 F CA -0.414 57.583 58.000 -0.004 0.000 1.096 81 F CB 1.257 40.238 39.000 -0.033 0.000 1.129 81 F HN 0.305 nan 8.300 nan 0.000 0.486 82 K N 2.603 123.095 120.400 0.154 0.000 2.426 82 K HA 0.297 4.616 4.320 -0.001 0.000 0.254 82 K C -0.584 176.079 176.600 0.104 0.000 0.936 82 K CA -0.846 55.499 56.287 0.096 0.000 0.801 82 K CB 1.282 33.807 32.500 0.041 0.000 1.139 82 K HN 0.546 nan 8.250 nan 0.000 0.424 83 N N 1.907 120.657 118.700 0.082 0.000 2.716 83 N HA -0.228 4.511 4.740 -0.001 0.000 0.250 83 N C 0.518 176.089 175.510 0.102 0.000 1.033 83 N CA 1.525 54.617 53.050 0.069 0.000 0.727 83 N CB -1.242 37.276 38.487 0.051 0.000 0.950 83 N HN 1.116 nan 8.380 nan 0.000 0.541 84 G N -1.841 107.049 108.800 0.149 0.000 2.179 84 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.260 84 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.260 84 G C -0.290 174.810 174.900 0.334 0.000 0.977 84 G CA 0.630 45.849 45.100 0.199 0.000 0.641 84 G HN 0.455 nan 8.290 nan 0.000 0.533 85 E N -0.380 119.999 120.200 0.299 0.000 2.256 85 E HA 0.564 4.914 4.350 -0.001 0.000 0.267 85 E C 0.209 176.856 176.600 0.078 0.000 0.892 85 E CA -0.831 55.701 56.400 0.220 0.000 0.775 85 E CB 2.175 31.946 29.700 0.118 0.000 1.207 85 E HN 0.167 nan 8.360 nan 0.000 0.420 86 V N 2.180 122.046 119.914 -0.079 0.000 2.521 86 V HA 0.129 4.248 4.120 -0.001 0.000 0.286 86 V C 1.102 177.112 176.094 -0.140 0.000 1.034 86 V CA 0.638 62.745 62.300 -0.321 0.000 1.045 86 V CB 0.783 32.434 31.823 -0.286 0.000 0.974 86 V HN 0.877 nan 8.190 nan 0.000 0.480 87 A N 4.132 126.865 122.820 -0.146 0.000 1.973 87 A HA 0.765 5.085 4.320 -0.001 0.000 0.210 87 A C 0.954 178.492 177.584 -0.077 0.000 1.200 87 A CA 0.845 52.832 52.037 -0.083 0.000 0.707 87 A CB 0.216 19.169 19.000 -0.077 0.000 0.862 87 A HN 1.259 nan 8.150 nan 0.000 0.461 88 A N -1.318 121.462 122.820 -0.067 0.000 2.605 88 A HA 0.626 4.945 4.320 -0.001 0.000 0.294 88 A C -0.377 177.300 177.584 0.156 0.000 1.062 88 A CA 0.228 52.282 52.037 0.029 0.000 0.682 88 A CB 0.467 19.411 19.000 -0.093 0.000 1.278 88 A HN 0.953 nan 8.150 nan 0.000 0.410 89 T N -0.644 114.042 114.554 0.220 0.000 2.901 89 T HA 0.833 5.183 4.350 -0.001 0.000 0.293 89 T C -1.049 173.685 174.700 0.057 0.000 1.084 89 T CA -0.750 61.441 62.100 0.151 0.000 1.008 89 T CB 2.069 70.954 68.868 0.027 0.000 1.170 89 T HN 0.740 nan 8.240 nan 0.000 0.509 90 K N 2.037 122.327 120.400 -0.182 0.000 2.535 90 K HA 0.504 4.824 4.320 -0.001 0.000 0.250 90 K C -1.666 174.822 176.600 -0.185 0.000 0.948 90 K CA -0.622 55.464 56.287 -0.336 0.000 0.796 90 K CB 2.257 34.236 32.500 -0.869 0.000 1.216 90 K HN 0.652 nan 8.250 nan 0.000 0.432 91 V N 2.808 122.653 119.914 -0.116 0.000 2.407 91 V HA 0.683 4.803 4.120 -0.001 0.000 0.278 91 V C 0.657 176.712 176.094 -0.065 0.000 1.037 91 V CA 0.319 62.580 62.300 -0.065 0.000 0.900 91 V CB 0.611 32.412 31.823 -0.035 0.000 0.983 91 V HN 1.017 nan 8.190 nan 0.000 0.459 92 G N 3.818 112.591 108.800 -0.046 0.000 2.746 92 G HA2 0.287 4.246 3.960 -0.001 0.000 0.685 92 G HA3 0.287 4.246 3.960 -0.001 0.000 0.685 92 G C -0.120 174.746 174.900 -0.056 0.000 1.350 92 G CA -0.360 44.719 45.100 -0.036 0.000 0.837 92 G HN 1.525 nan 8.290 nan 0.000 0.564 93 A N -0.160 122.636 122.820 -0.040 0.000 2.366 93 A HA 0.871 5.190 4.320 -0.001 0.000 0.249 93 A C 0.718 178.268 177.584 -0.056 0.000 1.084 93 A CA 0.931 52.939 52.037 -0.047 0.000 0.794 93 A CB 0.279 19.261 19.000 -0.030 0.000 1.034 93 A HN 2.356 nan 8.150 nan 0.000 0.491 94 L N -0.964 120.223 121.223 -0.061 0.000 2.720 94 L HA 0.770 5.109 4.340 -0.001 0.000 0.261 94 L C -0.162 176.684 176.870 -0.041 0.000 1.046 94 L CA -0.690 54.117 54.840 -0.054 0.000 0.886 94 L CB 1.501 43.511 42.059 -0.081 0.000 1.493 94 L HN 0.770 nan 8.230 nan 0.000 0.407 95 S N -0.301 115.384 115.700 -0.025 0.000 2.645 95 S HA 0.256 4.726 4.470 -0.001 0.000 0.266 95 S C 0.795 175.388 174.600 -0.011 0.000 1.258 95 S CA -0.005 58.186 58.200 -0.015 0.000 0.990 95 S CB 1.502 64.700 63.200 -0.004 0.000 0.967 95 S HN 0.940 nan 8.310 nan 0.000 0.556 96 K N 0.790 121.187 120.400 -0.004 0.000 2.009 96 K HA -0.122 4.197 4.320 -0.001 0.000 0.210 96 K C 2.144 178.761 176.600 0.029 0.000 1.049 96 K CA 1.691 57.983 56.287 0.008 0.000 0.929 96 K CB -1.334 31.174 32.500 0.013 0.000 0.714 96 K HN 0.821 nan 8.250 nan 0.000 0.440 97 G N 0.750 109.567 108.800 0.029 0.000 2.446 97 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.217 97 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.217 97 G C 1.368 176.297 174.900 0.048 0.000 1.168 97 G CA 0.887 46.011 45.100 0.040 0.000 0.771 97 G HN 0.461 nan 8.290 nan 0.000 0.551 98 Q N -0.716 119.105 119.800 0.035 0.000 2.124 98 Q HA -0.027 4.313 4.340 -0.001 0.000 0.202 98 Q C 2.499 178.541 176.000 0.070 0.000 0.977 98 Q CA 0.953 56.782 55.803 0.044 0.000 0.850 98 Q CB -0.250 28.498 28.738 0.017 0.000 0.901 98 Q HN 0.409 nan 8.270 nan 0.000 0.429 99 L N 1.362 122.611 121.223 0.042 0.000 2.083 99 L HA -0.176 4.163 4.340 -0.001 0.000 0.209 99 L C 1.789 178.711 176.870 0.087 0.000 1.083 99 L CA 1.822 56.695 54.840 0.054 0.000 0.752 99 L CB -0.267 41.785 42.059 -0.012 0.000 0.899 99 L HN 0.007 nan 8.230 nan 0.000 0.433 100 K N -0.466 119.981 120.400 0.078 0.000 2.063 100 K HA -0.196 4.124 4.320 -0.001 0.000 0.208 100 K C 1.943 178.620 176.600 0.128 0.000 1.048 100 K CA 1.854 58.219 56.287 0.129 0.000 0.928 100 K CB -0.217 32.392 32.500 0.181 0.000 0.713 100 K HN 0.479 nan 8.250 nan 0.000 0.442 101 E N 0.222 120.490 120.200 0.112 0.000 2.058 101 E HA -0.213 4.136 4.350 -0.001 0.000 0.194 101 E C 1.876 178.539 176.600 0.105 0.000 0.997 101 E CA 1.229 57.687 56.400 0.097 0.000 0.801 101 E CB -0.220 29.532 29.700 0.087 0.000 0.746 101 E HN 0.267 nan 8.360 nan 0.000 0.450 102 F N 1.314 121.258 119.950 -0.010 0.000 2.171 102 F HA -0.184 4.345 4.527 0.003 0.000 0.300 102 F C 1.893 177.674 175.800 -0.031 0.000 1.090 102 F CA 1.201 59.187 58.000 -0.023 0.000 1.293 102 F CB 0.067 39.046 39.000 -0.035 0.000 1.013 102 F HN -0.087 nan 8.300 nan 0.000 0.486 103 L N -0.287 120.894 121.223 -0.069 0.000 2.095 103 L HA -0.146 4.193 4.340 -0.001 0.000 0.204 103 L C 2.027 178.840 176.870 -0.096 0.000 1.080 103 L CA 1.008 55.746 54.840 -0.171 0.000 0.759 103 L CB -0.791 41.145 42.059 -0.205 0.000 0.914 103 L HN -0.008 nan 8.230 nan 0.000 0.439 104 D N 0.642 121.048 120.400 0.010 0.000 2.182 104 D HA -0.169 4.471 4.640 -0.001 0.000 0.201 104 D C 2.188 178.467 176.300 -0.036 0.000 0.986 104 D CA 1.428 55.448 54.000 0.034 0.000 0.847 104 D CB -0.049 40.790 40.800 0.066 0.000 0.942 104 D HN 0.309 nan 8.370 nan 0.000 0.467 105 A N 0.370 123.135 122.820 -0.092 0.000 2.067 105 A HA -0.109 4.211 4.320 -0.001 0.000 0.219 105 A C 1.753 179.244 177.584 -0.156 0.000 1.158 105 A CA 1.043 53.009 52.037 -0.118 0.000 0.661 105 A CB -0.051 18.866 19.000 -0.138 0.000 0.801 105 A HN 0.152 nan 8.150 nan 0.000 0.452 106 N N -1.293 117.283 118.700 -0.206 0.000 2.181 106 N HA 0.272 5.012 4.740 -0.001 0.000 0.207 106 N C 0.006 175.450 175.510 -0.110 0.000 1.182 106 N CA 0.083 53.017 53.050 -0.192 0.000 0.893 106 N CB 0.654 38.952 38.487 -0.315 0.000 1.032 106 N HN 0.350 nan 8.380 nan 0.000 0.513 107 L N 0.000 121.181 121.223 -0.070 0.000 2.949 107 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 107 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 107 L CB 0.000 42.078 42.059 0.031 0.000 0.961 107 L HN 0.000 nan 8.230 nan 0.000 0.502