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 1xhf_1_B DATA FIRST_RESID 2 DATA SEQUENCE QTPHILIVED ELVTRNTLKS IFEAEGYDVF EATDGAEXHQ ILSEYDINLV DATA SEQUENCE IXDINLPGKN GLLLARELRE QANVALXFLT GRDNEVDKIL GLEIGADDYI DATA SEQUENCE TKPFNPRELT IRARNLLSRT 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.984 176.000 -0.027 0.000 1.003 2 Q CA 0.000 55.780 55.803 -0.038 0.000 1.022 2 Q CB 0.000 28.695 28.738 -0.072 0.000 1.108 3 T N 4.899 119.443 114.554 -0.016 0.000 2.737 3 T HA 0.339 4.690 4.350 0.002 0.000 0.296 3 T C -2.471 172.228 174.700 -0.002 0.000 0.922 3 T CA -0.797 61.334 62.100 0.051 0.000 1.079 3 T CB 0.444 69.395 68.868 0.138 0.000 0.892 3 T HN 0.278 nan 8.240 nan 0.000 0.514 4 P HA 0.138 nan 4.420 nan 0.000 0.268 4 P C -0.438 176.900 177.300 0.064 0.000 1.204 4 P CA -0.123 62.858 63.100 -0.199 0.000 0.768 4 P CB 0.328 31.626 31.700 -0.669 0.000 0.842 5 H N 2.209 121.214 119.070 -0.107 0.000 2.511 5 H HA 0.446 5.003 4.556 0.002 0.000 0.328 5 H C -0.408 174.885 175.328 -0.059 0.000 1.044 5 H CA -0.809 55.263 56.048 0.040 0.000 1.212 5 H CB 0.999 30.805 29.762 0.074 0.000 1.428 5 H HN 0.259 nan 8.280 nan 0.000 0.483 6 I N 3.775 124.399 120.570 0.089 0.000 2.433 6 I HA 0.071 4.242 4.170 0.002 0.000 0.292 6 I C -0.930 175.194 176.117 0.012 0.000 1.001 6 I CA -0.612 60.629 61.300 -0.098 0.000 1.119 6 I CB 1.728 39.518 38.000 -0.350 0.000 1.289 6 I HN 0.337 nan 8.210 nan 0.000 0.438 7 L N 8.564 129.755 121.223 -0.054 0.000 2.280 7 L HA 0.599 4.939 4.340 0.002 0.000 0.287 7 L C -0.459 176.371 176.870 -0.066 0.000 1.023 7 L CA -0.393 54.439 54.840 -0.014 0.000 0.819 7 L CB 0.809 42.837 42.059 -0.053 0.000 1.212 7 L HN 0.478 nan 8.230 nan 0.000 0.420 8 I N 3.721 124.275 120.570 -0.027 0.000 2.321 8 I HA 0.530 4.701 4.170 0.002 0.000 0.291 8 I C -0.927 175.180 176.117 -0.017 0.000 0.998 8 I CA -0.799 60.483 61.300 -0.029 0.000 1.227 8 I CB 1.579 39.590 38.000 0.018 0.000 1.368 8 I HN 0.246 nan 8.210 nan 0.000 0.466 9 V N 5.453 125.344 119.914 -0.038 0.000 2.294 9 V HA 0.476 4.597 4.120 0.002 0.000 0.272 9 V C -0.248 175.840 176.094 -0.010 0.000 1.027 9 V CA -0.009 62.273 62.300 -0.029 0.000 0.823 9 V CB 0.363 32.150 31.823 -0.059 0.000 1.030 9 V HN 0.888 nan 8.190 nan 0.000 0.457 10 E N 3.432 123.636 120.200 0.007 0.000 2.343 10 E HA 0.265 4.616 4.350 0.002 0.000 0.286 10 E C 0.023 176.638 176.600 0.024 0.000 0.915 10 E CA -0.448 55.964 56.400 0.019 0.000 0.784 10 E CB 1.628 31.343 29.700 0.025 0.000 1.251 10 E HN 0.520 nan 8.360 nan 0.000 0.407 11 D N 3.217 123.634 120.400 0.028 0.000 2.333 11 D HA -0.031 4.610 4.640 0.002 0.000 0.208 11 D C -0.420 175.897 176.300 0.028 0.000 0.984 11 D CA 0.242 54.258 54.000 0.027 0.000 0.873 11 D CB 0.278 41.094 40.800 0.027 0.000 0.935 11 D HN 0.506 nan 8.370 nan 0.000 0.521 12 E N 0.675 120.894 120.200 0.032 0.000 2.167 12 E HA 0.141 4.492 4.350 0.002 0.000 0.284 12 E C 0.789 177.409 176.600 0.033 0.000 1.016 12 E CA -0.530 55.889 56.400 0.032 0.000 0.817 12 E CB 2.342 32.065 29.700 0.037 0.000 1.080 12 E HN -0.030 nan 8.360 nan 0.000 0.397 13 L N 4.775 126.014 121.223 0.026 0.000 1.990 13 L HA -0.248 4.093 4.340 0.002 0.000 0.213 13 L C 1.803 178.689 176.870 0.027 0.000 1.072 13 L CA 1.935 56.789 54.840 0.023 0.000 0.755 13 L CB -0.344 41.725 42.059 0.017 0.000 0.889 13 L HN 0.482 nan 8.230 nan 0.000 0.432 14 V N -0.688 119.242 119.914 0.027 0.000 2.343 14 V HA -0.298 3.823 4.120 0.002 0.000 0.247 14 V C 2.469 178.589 176.094 0.043 0.000 1.051 14 V CA 2.208 64.525 62.300 0.028 0.000 1.036 14 V CB -1.126 30.710 31.823 0.022 0.000 0.654 14 V HN 0.588 nan 8.190 nan 0.000 0.451 15 T N -0.645 113.943 114.554 0.056 0.000 2.777 15 T HA -0.160 4.191 4.350 0.002 0.000 0.266 15 T C 2.093 176.844 174.700 0.084 0.000 1.040 15 T CA 1.246 63.398 62.100 0.087 0.000 1.141 15 T CB -0.222 68.701 68.868 0.092 0.000 0.868 15 T HN 0.377 nan 8.240 nan 0.000 0.444 16 R N 0.962 121.499 120.500 0.061 0.000 2.081 16 R HA -0.037 4.304 4.340 0.002 0.000 0.235 16 R C 2.356 178.690 176.300 0.057 0.000 1.131 16 R CA 1.505 57.640 56.100 0.057 0.000 0.960 16 R CB -0.353 29.970 30.300 0.038 0.000 0.856 16 R HN 0.536 nan 8.270 nan 0.000 0.436 17 N N -0.818 117.908 118.700 0.043 0.000 2.120 17 N HA -0.122 4.619 4.740 0.002 0.000 0.188 17 N C 1.533 177.066 175.510 0.038 0.000 1.024 17 N CA 1.545 54.614 53.050 0.031 0.000 0.852 17 N CB -0.023 38.475 38.487 0.018 0.000 1.003 17 N HN 0.131 nan 8.380 nan 0.000 0.424 18 T N 1.538 116.123 114.554 0.052 0.000 2.708 18 T HA -0.074 4.277 4.350 0.002 0.000 0.266 18 T C 1.988 176.736 174.700 0.080 0.000 1.037 18 T CA 0.813 62.949 62.100 0.061 0.000 1.146 18 T CB -0.288 68.631 68.868 0.085 0.000 0.865 18 T HN 0.137 nan 8.240 nan 0.000 0.435 19 L N 0.713 122.008 121.223 0.119 0.000 2.046 19 L HA -0.104 4.237 4.340 0.002 0.000 0.208 19 L C 2.751 179.732 176.870 0.185 0.000 1.077 19 L CA 1.357 56.285 54.840 0.146 0.000 0.747 19 L CB -0.465 41.707 42.059 0.188 0.000 0.896 19 L HN 0.224 nan 8.230 nan 0.000 0.432 20 K N 0.157 120.639 120.400 0.137 0.000 2.026 20 K HA -0.206 4.115 4.320 0.002 0.000 0.208 20 K C 2.367 179.012 176.600 0.074 0.000 1.048 20 K CA 1.892 58.248 56.287 0.116 0.000 0.929 20 K CB -0.039 32.490 32.500 0.048 0.000 0.713 20 K HN 0.363 nan 8.250 nan 0.000 0.439 21 S N 0.514 116.232 115.700 0.029 0.000 2.387 21 S HA -0.098 4.373 4.470 0.002 0.000 0.226 21 S C 2.078 176.652 174.600 -0.044 0.000 1.026 21 S CA 0.811 59.008 58.200 -0.006 0.000 0.972 21 S CB -0.485 62.707 63.200 -0.013 0.000 0.814 21 S HN 0.330 nan 8.310 nan 0.000 0.477 22 I N 0.260 120.780 120.570 -0.083 0.000 2.163 22 I HA -0.154 4.017 4.170 0.002 0.000 0.243 22 I C 2.112 178.058 176.117 -0.286 0.000 1.085 22 I CA 1.654 62.822 61.300 -0.220 0.000 1.347 22 I CB -0.384 37.419 38.000 -0.330 0.000 1.044 22 I HN 0.233 nan 8.210 nan 0.000 0.408 23 F N 0.694 120.621 119.950 -0.039 0.000 2.293 23 F HA -0.080 4.448 4.527 0.001 0.000 0.297 23 F C 2.469 178.182 175.800 -0.146 0.000 1.089 23 F CA 0.941 58.893 58.000 -0.080 0.000 1.377 23 F CB -0.520 38.531 39.000 0.085 0.000 1.051 23 F HN 0.041 nan 8.300 nan 0.000 0.511 24 E N 0.034 120.282 120.200 0.079 0.000 2.110 24 E HA -0.161 4.190 4.350 0.002 0.000 0.193 24 E C 2.233 178.800 176.600 -0.056 0.000 0.988 24 E CA 0.925 57.332 56.400 0.012 0.000 0.804 24 E CB -0.275 29.427 29.700 0.004 0.000 0.745 24 E HN 0.316 nan 8.360 nan 0.000 0.458 25 A N 1.105 123.874 122.820 -0.085 0.000 2.248 25 A HA -0.126 4.195 4.320 0.002 0.000 0.210 25 A C 1.491 178.980 177.584 -0.158 0.000 1.174 25 A CA 0.852 52.827 52.037 -0.104 0.000 0.750 25 A CB -0.015 18.925 19.000 -0.100 0.000 0.780 25 A HN 0.045 nan 8.150 nan 0.000 0.478 26 E N -1.436 118.604 120.200 -0.268 0.000 2.481 26 E HA 0.203 4.554 4.350 0.002 0.000 0.198 26 E C 1.137 177.509 176.600 -0.380 0.000 1.027 26 E CA 0.607 56.740 56.400 -0.445 0.000 0.900 26 E CB 0.141 29.279 29.700 -0.936 0.000 0.993 26 E HN 0.734 nan 8.360 nan 0.000 0.482 27 G N 1.335 110.031 108.800 -0.174 0.000 2.136 27 G HA2 -0.257 3.704 3.960 0.002 0.000 0.242 27 G HA3 -0.257 3.704 3.960 0.002 0.000 0.242 27 G C -0.172 174.854 174.900 0.209 0.000 0.989 27 G CA 0.024 45.131 45.100 0.012 0.000 0.682 27 G HN 0.095 nan 8.290 nan 0.000 0.522 28 Y N 0.892 121.248 120.300 0.093 0.000 2.354 28 Y HA 0.566 5.117 4.550 0.001 0.000 0.322 28 Y C 0.600 176.526 175.900 0.043 0.000 1.253 28 Y CA -2.214 55.942 58.100 0.093 0.000 1.272 28 Y CB 0.672 39.197 38.460 0.107 0.000 1.255 28 Y HN 0.039 nan 8.280 nan 0.000 0.500 29 D N 1.063 121.583 120.400 0.200 0.000 2.225 29 D HA 0.353 4.994 4.640 0.002 0.000 0.248 29 D C -0.840 175.398 176.300 -0.105 0.000 1.096 29 D CA -0.140 53.825 54.000 -0.060 0.000 0.863 29 D CB 1.997 42.653 40.800 -0.241 0.000 1.156 29 D HN 0.114 nan 8.370 nan 0.000 0.450 30 V N 3.576 123.345 119.914 -0.241 0.000 2.384 30 V HA 0.354 4.475 4.120 0.002 0.000 0.287 30 V C -0.294 175.575 176.094 -0.374 0.000 1.020 30 V CA -0.703 61.506 62.300 -0.152 0.000 0.850 30 V CB 0.610 32.416 31.823 -0.028 0.000 0.987 30 V HN 0.324 nan 8.190 nan 0.000 0.436 31 F N 2.510 122.371 119.950 -0.148 0.000 2.425 31 F HA 0.594 5.122 4.527 0.001 0.000 0.331 31 F C 0.633 176.379 175.800 -0.089 0.000 1.085 31 F CA -0.539 57.369 58.000 -0.154 0.000 1.028 31 F CB 1.565 40.456 39.000 -0.182 0.000 1.177 31 F HN 0.428 nan 8.300 nan 0.000 0.487 32 E N 1.462 121.713 120.200 0.085 0.000 2.234 32 E HA 0.736 5.087 4.350 0.002 0.000 0.266 32 E C -1.273 175.359 176.600 0.053 0.000 0.877 32 E CA -1.068 55.360 56.400 0.047 0.000 0.758 32 E CB 2.249 31.958 29.700 0.015 0.000 1.170 32 E HN 0.615 nan 8.360 nan 0.000 0.415 33 A N 1.047 123.888 122.820 0.034 0.000 2.393 33 A HA 0.482 4.803 4.320 0.002 0.000 0.306 33 A C 0.481 178.075 177.584 0.018 0.000 1.050 33 A CA -0.663 51.390 52.037 0.026 0.000 0.724 33 A CB 1.190 20.196 19.000 0.009 0.000 1.248 33 A HN 0.686 nan 8.150 nan 0.000 0.424 34 T N -1.989 112.578 114.554 0.022 0.000 3.060 34 T HA 0.357 4.708 4.350 0.002 0.000 0.249 34 T C 0.168 174.880 174.700 0.020 0.000 1.079 34 T CA 0.965 63.077 62.100 0.021 0.000 1.013 34 T CB -0.511 68.371 68.868 0.023 0.000 0.975 34 T HN 0.884 nan 8.240 nan 0.000 0.518 35 D N -1.395 119.015 120.400 0.017 0.000 2.779 35 D HA 0.405 5.046 4.640 0.002 0.000 0.331 35 D C 1.214 177.520 176.300 0.010 0.000 1.331 35 D CA -0.264 53.747 54.000 0.019 0.000 0.866 35 D CB 0.479 41.297 40.800 0.029 0.000 1.409 35 D HN -0.070 nan 8.370 nan 0.000 0.486 36 G N -0.569 108.245 108.800 0.023 0.000 2.422 36 G HA2 0.067 4.028 3.960 0.002 0.000 0.218 36 G HA3 0.067 4.028 3.960 0.002 0.000 0.218 36 G C 1.295 176.248 174.900 0.087 0.000 1.140 36 G CA 1.272 46.384 45.100 0.021 0.000 0.775 36 G HN 0.699 nan 8.290 nan 0.000 0.545 37 A N 0.551 123.433 122.820 0.104 0.000 1.872 37 A HA 0.163 4.484 4.320 0.002 0.000 0.214 37 A C 1.400 179.039 177.584 0.092 0.000 1.187 37 A CA 0.775 52.886 52.037 0.124 0.000 0.614 37 A CB -0.247 18.801 19.000 0.080 0.000 0.826 37 A HN 0.454 nan 8.150 nan 0.000 0.442 41 Q N 1.558 121.424 119.800 0.110 0.000 2.083 41 Q HA 0.075 4.416 4.340 0.002 0.000 0.198 41 Q C 1.810 177.832 176.000 0.036 0.000 0.969 41 Q CA 1.851 57.690 55.803 0.060 0.000 0.838 41 Q CB -0.258 28.512 28.738 0.055 0.000 0.900 41 Q HN 0.350 nan 8.270 nan 0.000 0.436 42 I N 0.815 121.425 120.570 0.066 0.000 2.208 42 I HA -0.287 3.884 4.170 0.002 0.000 0.245 42 I C 2.233 178.356 176.117 0.009 0.000 1.097 42 I CA 1.258 62.619 61.300 0.102 0.000 1.363 42 I CB -0.243 37.822 38.000 0.110 0.000 1.051 42 I HN 0.254 nan 8.210 nan 0.000 0.413 43 L N 0.163 121.372 121.223 -0.024 0.000 2.201 43 L HA -0.170 4.171 4.340 0.002 0.000 0.212 43 L C 2.579 179.424 176.870 -0.043 0.000 1.105 43 L CA 1.489 56.301 54.840 -0.047 0.000 0.775 43 L CB -0.535 41.500 42.059 -0.041 0.000 0.913 43 L HN 0.376 nan 8.230 nan 0.000 0.440 44 S N -1.593 114.088 115.700 -0.032 0.000 2.501 44 S HA -0.120 4.351 4.470 0.002 0.000 0.220 44 S C 1.659 176.188 174.600 -0.118 0.000 0.997 44 S CA 0.610 58.779 58.200 -0.052 0.000 0.919 44 S CB 0.092 63.275 63.200 -0.029 0.000 0.778 44 S HN 0.579 nan 8.310 nan 0.000 0.523 45 E N -0.566 119.520 120.200 -0.190 0.000 2.372 45 E HA 0.207 4.558 4.350 0.002 0.000 0.201 45 E C -0.717 175.513 176.600 -0.615 0.000 0.938 45 E CA -0.183 55.972 56.400 -0.407 0.000 0.944 45 E CB 0.385 29.787 29.700 -0.497 0.000 0.937 45 E HN 0.655 nan 8.360 nan 0.000 0.495 46 Y N 1.060 121.271 120.300 -0.147 0.000 2.512 46 Y HA 0.269 4.820 4.550 0.001 0.000 0.348 46 Y C -0.490 175.287 175.900 -0.204 0.000 0.990 46 Y CA -1.467 56.505 58.100 -0.213 0.000 1.033 46 Y CB 1.428 39.568 38.460 -0.534 0.000 1.259 46 Y HN -0.115 nan 8.280 nan 0.000 0.461 47 D N 3.397 123.844 120.400 0.078 0.000 2.425 47 D HA 0.166 4.807 4.640 0.002 0.000 0.247 47 D C -0.568 175.717 176.300 -0.026 0.000 1.147 47 D CA 0.765 54.764 54.000 -0.002 0.000 0.879 47 D CB 1.225 41.997 40.800 -0.047 0.000 1.179 47 D HN 0.204 nan 8.370 nan 0.000 0.456 48 I N 2.117 122.635 120.570 -0.086 0.000 2.499 48 I HA 0.076 4.247 4.170 0.002 0.000 0.288 48 I C 0.479 176.537 176.117 -0.099 0.000 1.048 48 I CA -0.546 60.694 61.300 -0.099 0.000 1.062 48 I CB 1.701 39.616 38.000 -0.142 0.000 1.238 48 I HN 0.249 nan 8.210 nan 0.000 0.426 49 N N 4.320 122.958 118.700 -0.103 0.000 2.322 49 N HA 0.215 4.956 4.740 0.002 0.000 0.181 49 N C -0.351 175.072 175.510 -0.145 0.000 1.088 49 N CA 0.061 53.031 53.050 -0.133 0.000 0.885 49 N CB 0.950 39.337 38.487 -0.167 0.000 1.013 49 N HN 0.422 nan 8.380 nan 0.000 0.472 50 L N 0.156 121.285 121.223 -0.158 0.000 2.565 50 L HA 0.479 4.819 4.340 0.002 0.000 0.261 50 L C -1.858 174.903 176.870 -0.182 0.000 0.932 50 L CA -0.825 53.909 54.840 -0.176 0.000 0.878 50 L CB 1.719 43.645 42.059 -0.222 0.000 1.333 50 L HN -0.298 nan 8.230 nan 0.000 0.409 51 V N 5.790 125.599 119.914 -0.176 0.000 2.398 51 V HA 0.579 4.700 4.120 0.002 0.000 0.286 51 V C 0.211 176.180 176.094 -0.208 0.000 1.026 51 V CA -0.491 61.699 62.300 -0.183 0.000 0.868 51 V CB 1.405 33.118 31.823 -0.183 0.000 0.982 51 V HN 0.581 nan 8.190 nan 0.000 0.443 55 I N 0.373 121.014 120.570 0.119 0.000 2.685 55 I HA 0.130 4.301 4.170 0.002 0.000 0.251 55 I C 0.385 176.546 176.117 0.073 0.000 1.102 55 I CA -0.109 61.260 61.300 0.116 0.000 1.442 55 I CB -0.049 37.986 38.000 0.059 0.000 1.194 55 I HN 0.245 nan 8.210 nan 0.000 0.448 56 N N 3.174 121.906 118.700 0.053 0.000 2.402 56 N HA 0.399 5.140 4.740 0.002 0.000 0.259 56 N C -0.934 174.601 175.510 0.041 0.000 1.167 56 N CA 0.502 53.578 53.050 0.043 0.000 0.949 56 N CB 0.509 39.018 38.487 0.036 0.000 1.212 56 N HN 0.146 nan 8.380 nan 0.000 0.493 57 L N 2.814 124.062 121.223 0.041 0.000 2.350 57 L HA 0.588 4.929 4.340 0.002 0.000 0.260 57 L C -2.079 174.811 176.870 0.033 0.000 1.015 57 L CA -1.986 52.876 54.840 0.037 0.000 0.821 57 L CB 2.504 44.586 42.059 0.039 0.000 1.370 57 L HN 0.272 nan 8.230 nan 0.000 0.416 58 P HA 0.238 nan 4.420 nan 0.000 0.271 58 P C 0.239 177.558 177.300 0.031 0.000 1.216 58 P CA 0.551 63.668 63.100 0.028 0.000 0.771 58 P CB 1.080 32.796 31.700 0.026 0.000 0.864 59 G N 3.099 111.917 108.800 0.031 0.000 2.498 59 G HA2 -0.195 3.766 3.960 0.002 0.000 0.245 59 G HA3 -0.195 3.766 3.960 0.002 0.000 0.245 59 G C -0.702 174.221 174.900 0.039 0.000 1.204 59 G CA -0.541 44.580 45.100 0.034 0.000 0.933 59 G HN 0.660 nan 8.290 nan 0.000 0.574 60 K N 1.613 122.040 120.400 0.046 0.000 2.436 60 K HA 0.264 4.585 4.320 0.002 0.000 0.275 60 K C 0.820 177.452 176.600 0.054 0.000 0.999 60 K CA 0.488 56.806 56.287 0.052 0.000 0.980 60 K CB 0.260 32.798 32.500 0.064 0.000 0.919 60 K HN 0.804 nan 8.250 nan 0.000 0.484 61 N N -0.134 118.600 118.700 0.057 0.000 2.381 61 N HA 0.049 4.790 4.740 0.002 0.000 0.254 61 N C 1.146 176.713 175.510 0.096 0.000 1.264 61 N CA -0.256 52.834 53.050 0.067 0.000 0.942 61 N CB 0.553 39.074 38.487 0.057 0.000 1.190 61 N HN 0.480 nan 8.380 nan 0.000 0.495 62 G N -0.300 108.579 108.800 0.132 0.000 2.432 62 G HA2 -0.175 3.786 3.960 0.002 0.000 0.219 62 G HA3 -0.175 3.786 3.960 0.002 0.000 0.219 62 G C 1.190 176.289 174.900 0.331 0.000 1.135 62 G CA 0.587 45.819 45.100 0.221 0.000 0.767 62 G HN 0.508 nan 8.290 nan 0.000 0.550 63 L N -0.490 120.883 121.223 0.249 0.000 2.056 63 L HA 0.006 4.347 4.340 0.002 0.000 0.207 63 L C 2.639 179.621 176.870 0.186 0.000 1.078 63 L CA 0.560 55.538 54.840 0.230 0.000 0.749 63 L CB -0.410 41.682 42.059 0.055 0.000 0.901 63 L HN 0.235 nan 8.230 nan 0.000 0.433 64 L N -0.319 120.977 121.223 0.123 0.000 2.056 64 L HA -0.151 4.190 4.340 0.002 0.000 0.207 64 L C 2.321 179.251 176.870 0.099 0.000 1.078 64 L CA 1.576 56.474 54.840 0.096 0.000 0.749 64 L CB -0.425 41.678 42.059 0.074 0.000 0.901 64 L HN 0.082 nan 8.230 nan 0.000 0.433 65 L N -0.309 120.971 121.223 0.095 0.000 2.013 65 L HA -0.277 4.064 4.340 0.002 0.000 0.212 65 L C 2.705 179.598 176.870 0.038 0.000 1.073 65 L CA 1.457 56.332 54.840 0.057 0.000 0.753 65 L CB -1.089 40.978 42.059 0.014 0.000 0.890 65 L HN 0.428 nan 8.230 nan 0.000 0.432 66 A N -0.198 122.668 122.820 0.077 0.000 1.908 66 A HA -0.248 4.073 4.320 0.002 0.000 0.218 66 A C 2.400 180.025 177.584 0.069 0.000 1.181 66 A CA 1.776 53.844 52.037 0.052 0.000 0.627 66 A CB -0.541 18.577 19.000 0.196 0.000 0.818 66 A HN 0.323 nan 8.150 nan 0.000 0.445 67 R N -0.589 119.971 120.500 0.099 0.000 2.081 67 R HA -0.129 4.212 4.340 0.002 0.000 0.235 67 R C 2.199 178.537 176.300 0.062 0.000 1.131 67 R CA 1.697 57.844 56.100 0.078 0.000 0.960 67 R CB -0.235 30.110 30.300 0.076 0.000 0.856 67 R HN 0.711 nan 8.270 nan 0.000 0.436 68 E N 0.253 120.497 120.200 0.074 0.000 2.072 68 E HA -0.204 4.147 4.350 0.002 0.000 0.191 68 E C 1.926 178.577 176.600 0.084 0.000 0.985 68 E CA 0.890 57.343 56.400 0.089 0.000 0.801 68 E CB -0.108 29.679 29.700 0.145 0.000 0.750 68 E HN 0.100 nan 8.360 nan 0.000 0.452 69 L N 1.414 122.672 121.223 0.057 0.000 2.012 69 L HA -0.181 4.160 4.340 0.002 0.000 0.210 69 L C 2.049 178.926 176.870 0.013 0.000 1.073 69 L CA 1.766 56.617 54.840 0.018 0.000 0.748 69 L CB -0.217 41.814 42.059 -0.047 0.000 0.891 69 L HN -0.059 nan 8.230 nan 0.000 0.431 70 R N 0.060 120.569 120.500 0.015 0.000 2.237 70 R HA -0.067 4.274 4.340 0.002 0.000 0.219 70 R C 2.154 178.464 176.300 0.016 0.000 1.080 70 R CA 1.134 57.242 56.100 0.013 0.000 0.995 70 R CB -0.719 29.594 30.300 0.022 0.000 0.875 70 R HN 0.710 nan 8.270 nan 0.000 0.462 71 E N 0.574 120.789 120.200 0.024 0.000 2.230 71 E HA -0.087 4.264 4.350 0.002 0.000 0.192 71 E C 1.709 178.317 176.600 0.013 0.000 0.987 71 E CA 0.601 57.012 56.400 0.018 0.000 0.841 71 E CB -0.065 29.648 29.700 0.021 0.000 0.783 71 E HN 0.236 nan 8.360 nan 0.000 0.481 72 Q N -0.819 118.991 119.800 0.017 0.000 2.297 72 Q HA 0.463 4.804 4.340 0.002 0.000 0.203 72 Q C 0.712 176.712 176.000 0.000 0.000 0.931 72 Q CA 1.047 56.857 55.803 0.011 0.000 0.885 72 Q CB 0.947 29.700 28.738 0.025 0.000 0.991 72 Q HN 0.556 nan 8.270 nan 0.000 0.498 73 A N 1.458 124.275 122.820 -0.004 0.000 2.572 73 A HA 0.539 4.860 4.320 0.002 0.000 0.295 73 A C -0.827 176.744 177.584 -0.021 0.000 1.072 73 A CA -0.708 51.319 52.037 -0.017 0.000 0.691 73 A CB 0.760 19.745 19.000 -0.024 0.000 1.291 73 A HN 0.250 nan 8.150 nan 0.000 0.404 74 N N 0.732 119.416 118.700 -0.026 0.000 2.275 74 N HA 0.217 4.958 4.740 0.002 0.000 0.236 74 N C -0.129 175.357 175.510 -0.040 0.000 1.154 74 N CA -0.135 52.898 53.050 -0.027 0.000 0.866 74 N CB 0.773 39.248 38.487 -0.020 0.000 1.093 74 N HN 0.458 nan 8.380 nan 0.000 0.515 75 V N 0.850 120.733 119.914 -0.051 0.000 2.814 75 V HA 0.264 4.385 4.120 0.002 0.000 0.307 75 V C 0.752 176.801 176.094 -0.075 0.000 1.089 75 V CA -0.442 61.818 62.300 -0.068 0.000 1.212 75 V CB -0.179 31.596 31.823 -0.080 0.000 0.912 75 V HN 0.575 nan 8.190 nan 0.000 0.497 76 A N 6.796 129.569 122.820 -0.080 0.000 2.565 76 A HA 0.441 4.762 4.320 0.002 0.000 0.237 76 A C -0.390 177.128 177.584 -0.109 0.000 1.053 76 A CA 0.612 52.600 52.037 -0.082 0.000 0.755 76 A CB -0.009 18.941 19.000 -0.084 0.000 0.980 76 A HN 1.357 nan 8.150 nan 0.000 0.506 80 L N 3.121 124.280 121.223 -0.107 0.000 2.504 80 L HA 0.802 5.143 4.340 0.002 0.000 0.265 80 L C -0.905 175.898 176.870 -0.111 0.000 0.975 80 L CA 0.122 54.859 54.840 -0.171 0.000 0.864 80 L CB 1.614 43.544 42.059 -0.215 0.000 1.212 80 L HN 0.642 nan 8.230 nan 0.000 0.416 81 T N 1.565 116.041 114.554 -0.131 0.000 2.932 81 T HA 0.509 4.860 4.350 0.002 0.000 0.318 81 T C 0.838 175.538 174.700 -0.001 0.000 1.265 81 T CA 0.059 62.122 62.100 -0.060 0.000 1.036 81 T CB 1.475 70.282 68.868 -0.102 0.000 1.209 81 T HN 0.630 nan 8.240 nan 0.000 0.484 82 G N 2.353 111.176 108.800 0.038 0.000 2.776 82 G HA2 0.043 4.004 3.960 0.002 0.000 0.209 82 G HA3 0.043 4.004 3.960 0.002 0.000 0.209 82 G C 0.695 175.634 174.900 0.064 0.000 1.145 82 G CA -0.075 45.060 45.100 0.059 0.000 0.791 82 G HN 0.586 nan 8.290 nan 0.000 0.530 83 R N 1.741 122.282 120.500 0.068 0.000 2.878 83 R HA 0.082 4.423 4.340 0.002 0.000 0.239 83 R C -0.816 175.578 176.300 0.157 0.000 1.515 83 R CA -0.216 55.941 56.100 0.094 0.000 1.210 83 R CB 0.029 30.384 30.300 0.093 0.000 1.209 83 R HN 0.079 nan 8.270 nan 0.000 0.610 84 D N 2.612 123.081 120.400 0.115 0.000 2.564 84 D HA 0.072 4.713 4.640 0.002 0.000 0.226 84 D C -0.677 175.664 176.300 0.067 0.000 1.149 84 D CA -0.448 53.625 54.000 0.121 0.000 0.994 84 D CB -0.154 40.702 40.800 0.093 0.000 1.029 84 D HN 0.480 nan 8.370 nan 0.000 0.517 85 N N -0.548 118.178 118.700 0.043 0.000 2.484 85 N HA 0.180 4.921 4.740 0.002 0.000 0.269 85 N C 0.465 175.932 175.510 -0.070 0.000 1.237 85 N CA -0.732 52.313 53.050 -0.008 0.000 0.838 85 N CB 1.251 39.733 38.487 -0.007 0.000 1.593 85 N HN -0.245 nan 8.380 nan 0.000 0.485 86 E N 0.443 120.599 120.200 -0.073 0.000 2.110 86 E HA -0.061 4.290 4.350 0.002 0.000 0.193 86 E C 1.165 177.676 176.600 -0.147 0.000 0.988 86 E CA 1.170 57.505 56.400 -0.109 0.000 0.804 86 E CB -0.141 29.518 29.700 -0.068 0.000 0.745 86 E HN 0.510 nan 8.360 nan 0.000 0.458 87 V N 0.948 120.794 119.914 -0.113 0.000 2.270 87 V HA -0.228 3.893 4.120 0.002 0.000 0.245 87 V C 1.609 177.605 176.094 -0.164 0.000 1.043 87 V CA 2.118 64.351 62.300 -0.111 0.000 1.014 87 V CB -0.460 31.322 31.823 -0.070 0.000 0.645 87 V HN 0.265 nan 8.190 nan 0.000 0.447 88 D N -0.273 120.025 120.400 -0.170 0.000 2.144 88 D HA -0.173 4.468 4.640 0.002 0.000 0.199 88 D C 2.128 178.120 176.300 -0.514 0.000 0.984 88 D CA 1.343 55.217 54.000 -0.210 0.000 0.834 88 D CB -0.204 40.555 40.800 -0.069 0.000 0.955 88 D HN 0.423 nan 8.370 nan 0.000 0.465 89 K N 0.522 120.440 120.400 -0.803 0.000 2.009 89 K HA -0.127 4.194 4.320 0.002 0.000 0.210 89 K C 2.006 178.189 176.600 -0.695 0.000 1.049 89 K CA 0.973 56.389 56.287 -1.451 0.000 0.929 89 K CB -0.025 31.918 32.500 -0.929 0.000 0.714 89 K HN -0.001 nan 8.250 nan 0.000 0.440 90 I N 1.487 121.830 120.570 -0.379 0.000 2.226 90 I HA -0.256 3.915 4.170 0.002 0.000 0.245 90 I C 2.420 178.446 176.117 -0.152 0.000 1.100 90 I CA 1.155 62.333 61.300 -0.205 0.000 1.374 90 I CB -0.842 37.075 38.000 -0.137 0.000 1.057 90 I HN 0.325 nan 8.210 nan 0.000 0.413 91 L N 0.603 121.727 121.223 -0.165 0.000 2.012 91 L HA -0.171 4.169 4.340 0.002 0.000 0.210 91 L C 2.661 179.488 176.870 -0.072 0.000 1.073 91 L CA 1.767 56.546 54.840 -0.103 0.000 0.748 91 L CB -0.972 41.023 42.059 -0.107 0.000 0.891 91 L HN 0.281 nan 8.230 nan 0.000 0.431 92 G N -0.187 108.513 108.800 -0.167 0.000 2.440 92 G HA2 -0.250 3.711 3.960 0.002 0.000 0.218 92 G HA3 -0.250 3.711 3.960 0.002 0.000 0.218 92 G C 1.581 176.625 174.900 0.241 0.000 1.154 92 G CA 0.727 45.797 45.100 -0.050 0.000 0.767 92 G HN 0.261 nan 8.290 nan 0.000 0.552 93 L N 0.045 121.332 121.223 0.106 0.000 2.027 93 L HA -0.023 4.318 4.340 0.002 0.000 0.206 93 L C 2.771 179.689 176.870 0.081 0.000 1.074 93 L CA 1.489 56.399 54.840 0.117 0.000 0.745 93 L CB -0.418 41.666 42.059 0.043 0.000 0.898 93 L HN 0.263 nan 8.230 nan 0.000 0.433 94 E N 1.162 121.383 120.200 0.035 0.000 2.097 94 E HA -0.244 4.107 4.350 0.002 0.000 0.196 94 E C 1.996 178.627 176.600 0.053 0.000 1.000 94 E CA 1.600 58.017 56.400 0.029 0.000 0.804 94 E CB -0.349 29.353 29.700 0.003 0.000 0.740 94 E HN 0.446 nan 8.360 nan 0.000 0.454 95 I N -0.820 119.799 120.570 0.082 0.000 2.567 95 I HA -0.095 4.076 4.170 0.002 0.000 0.257 95 I C 1.477 177.656 176.117 0.102 0.000 1.184 95 I CA 1.120 62.481 61.300 0.103 0.000 1.451 95 I CB -0.158 37.935 38.000 0.155 0.000 1.089 95 I HN 0.472 nan 8.210 nan 0.000 0.441 96 G N 0.449 109.316 108.800 0.112 0.000 2.151 96 G HA2 -0.080 3.881 3.960 0.002 0.000 0.140 96 G HA3 -0.080 3.881 3.960 0.002 0.000 0.140 96 G C 0.284 175.234 174.900 0.082 0.000 1.020 96 G CA -0.248 44.899 45.100 0.078 0.000 0.688 96 G HN 0.497 nan 8.290 nan 0.000 0.500 97 A N 0.322 123.234 122.820 0.154 0.000 2.462 97 A HA 0.519 4.840 4.320 0.002 0.000 0.243 97 A C 1.198 178.845 177.584 0.105 0.000 1.076 97 A CA 0.769 52.876 52.037 0.118 0.000 0.773 97 A CB 0.291 19.456 19.000 0.275 0.000 1.010 97 A HN 0.243 nan 8.150 nan 0.000 0.493 98 D N 0.163 120.591 120.400 0.048 0.000 2.269 98 D HA -0.023 4.618 4.640 0.002 0.000 0.208 98 D C -0.076 176.272 176.300 0.080 0.000 0.963 98 D CA 1.267 55.296 54.000 0.048 0.000 0.864 98 D CB 0.391 41.200 40.800 0.014 0.000 0.936 98 D HN 0.624 nan 8.370 nan 0.000 0.505 99 D N -1.711 118.756 120.400 0.112 0.000 2.639 99 D HA 0.201 4.842 4.640 0.002 0.000 0.271 99 D C -1.800 174.660 176.300 0.266 0.000 1.254 99 D CA -0.614 53.479 54.000 0.155 0.000 0.810 99 D CB 1.896 42.754 40.800 0.097 0.000 1.351 99 D HN -0.151 nan 8.370 nan 0.000 0.427 100 Y N 1.234 121.611 120.300 0.129 0.000 2.307 100 Y HA 0.533 5.084 4.550 0.001 0.000 0.323 100 Y C -1.354 174.608 175.900 0.104 0.000 1.100 100 Y CA -0.514 57.686 58.100 0.167 0.000 1.140 100 Y CB 0.777 39.312 38.460 0.124 0.000 1.159 100 Y HN 0.264 nan 8.280 nan 0.000 0.436 101 I N 5.315 125.848 120.570 -0.061 0.000 2.509 101 I HA 0.431 4.602 4.170 0.002 0.000 0.293 101 I C -0.316 175.763 176.117 -0.063 0.000 1.020 101 I CA -0.872 60.430 61.300 0.004 0.000 1.088 101 I CB 2.467 40.453 38.000 -0.022 0.000 1.267 101 I HN 0.614 nan 8.210 nan 0.000 0.430 102 T N 1.935 116.534 114.554 0.075 0.000 2.907 102 T HA 0.493 4.844 4.350 0.002 0.000 0.284 102 T C -0.305 174.491 174.700 0.160 0.000 1.004 102 T CA -1.035 61.121 62.100 0.093 0.000 1.063 102 T CB 1.225 70.181 68.868 0.146 0.000 0.992 102 T HN 0.403 nan 8.240 nan 0.000 0.483 103 K N 2.881 123.379 120.400 0.162 0.000 2.205 103 K HA 0.448 4.769 4.320 0.002 0.000 0.279 103 K C -2.142 174.539 176.600 0.135 0.000 1.027 103 K CA -1.646 54.786 56.287 0.243 0.000 0.932 103 K CB 0.536 33.166 32.500 0.215 0.000 1.032 103 K HN 0.537 nan 8.250 nan 0.000 0.466 104 P HA 0.231 nan 4.420 nan 0.000 0.279 104 P C -1.081 176.280 177.300 0.102 0.000 1.252 104 P CA -0.485 62.648 63.100 0.055 0.000 0.811 104 P CB 0.474 32.138 31.700 -0.059 0.000 1.035 105 F N -1.461 118.490 119.950 0.001 0.000 2.593 105 F HA 0.550 5.077 4.527 0.001 0.000 0.320 105 F C -0.364 175.430 175.800 -0.010 0.000 1.060 105 F CA -1.452 56.549 58.000 0.001 0.000 0.940 105 F CB 0.892 39.893 39.000 0.002 0.000 1.268 105 F HN 0.082 nan 8.300 nan 0.000 0.475 106 N N 2.367 121.143 118.700 0.128 0.000 2.430 106 N HA 0.312 5.053 4.740 0.002 0.000 0.265 106 N C -2.034 173.591 175.510 0.191 0.000 1.100 106 N CA -2.229 50.852 53.050 0.052 0.000 0.961 106 N CB 1.484 40.001 38.487 0.049 0.000 1.075 106 N HN 0.349 nan 8.380 nan 0.000 0.478 107 P HA -0.047 nan 4.420 nan 0.000 0.218 107 P C 1.088 178.421 177.300 0.055 0.000 1.149 107 P CA 0.906 64.102 63.100 0.161 0.000 0.817 107 P CB 0.433 32.150 31.700 0.027 0.000 0.785 108 R N 0.073 120.589 120.500 0.026 0.000 2.096 108 R HA -0.131 4.210 4.340 0.002 0.000 0.235 108 R C 2.165 178.488 176.300 0.038 0.000 1.127 108 R CA 1.221 57.329 56.100 0.013 0.000 0.968 108 R CB -1.286 29.018 30.300 0.008 0.000 0.861 108 R HN 0.416 nan 8.270 nan 0.000 0.440 109 E N 0.600 120.839 120.200 0.065 0.000 2.047 109 E HA -0.166 4.185 4.350 0.002 0.000 0.191 109 E C 1.914 178.561 176.600 0.078 0.000 0.987 109 E CA 0.761 57.206 56.400 0.074 0.000 0.799 109 E CB -0.046 29.707 29.700 0.089 0.000 0.752 109 E HN 0.074 nan 8.360 nan 0.000 0.449 110 L N 1.134 122.408 121.223 0.086 0.000 2.012 110 L HA -0.193 4.148 4.340 0.002 0.000 0.210 110 L C 2.553 179.471 176.870 0.080 0.000 1.073 110 L CA 2.816 57.684 54.840 0.048 0.000 0.748 110 L CB -1.037 40.990 42.059 -0.052 0.000 0.891 110 L HN 0.342 nan 8.230 nan 0.000 0.431 111 T N -3.222 111.345 114.554 0.021 0.000 2.951 111 T HA -0.061 4.290 4.350 0.002 0.000 0.268 111 T C 1.986 176.764 174.700 0.130 0.000 1.073 111 T CA 1.411 63.556 62.100 0.075 0.000 1.134 111 T CB -0.682 68.152 68.868 -0.056 0.000 0.884 111 T HN 0.378 nan 8.240 nan 0.000 0.479 112 I N 0.840 121.461 120.570 0.085 0.000 2.286 112 I HA -0.022 4.149 4.170 0.002 0.000 0.245 112 I C 3.072 179.246 176.117 0.094 0.000 1.104 112 I CA 0.874 62.224 61.300 0.083 0.000 1.397 112 I CB -0.228 37.806 38.000 0.056 0.000 1.072 112 I HN 0.107 nan 8.210 nan 0.000 0.417 113 R N 0.794 121.350 120.500 0.093 0.000 2.081 113 R HA -0.148 4.193 4.340 0.002 0.000 0.235 113 R C 2.460 178.821 176.300 0.102 0.000 1.131 113 R CA 1.527 57.679 56.100 0.087 0.000 0.960 113 R CB -0.522 29.826 30.300 0.080 0.000 0.856 113 R HN 0.362 nan 8.270 nan 0.000 0.436 114 A N 1.327 124.241 122.820 0.157 0.000 1.877 114 A HA -0.203 4.118 4.320 0.002 0.000 0.216 114 A C 2.164 179.837 177.584 0.147 0.000 1.186 114 A CA 1.399 53.542 52.037 0.176 0.000 0.620 114 A CB -0.534 18.690 19.000 0.374 0.000 0.822 114 A HN 0.230 nan 8.150 nan 0.000 0.443 115 R N -0.270 120.348 120.500 0.196 0.000 2.073 115 R HA -0.172 4.169 4.340 0.002 0.000 0.234 115 R C 1.724 178.078 176.300 0.089 0.000 1.134 115 R CA 1.872 58.072 56.100 0.167 0.000 0.952 115 R CB -0.427 29.981 30.300 0.179 0.000 0.850 115 R HN 0.539 nan 8.270 nan 0.000 0.433 116 N N 1.116 119.861 118.700 0.075 0.000 2.166 116 N HA -0.181 4.560 4.740 0.002 0.000 0.186 116 N C 1.711 177.240 175.510 0.032 0.000 1.019 116 N CA 0.884 53.963 53.050 0.049 0.000 0.856 116 N CB -0.434 38.081 38.487 0.045 0.000 0.993 116 N HN 0.174 nan 8.380 nan 0.000 0.426 117 L N 1.227 122.469 121.223 0.032 0.000 2.017 117 L HA -0.004 4.337 4.340 0.002 0.000 0.208 117 L C 1.993 178.855 176.870 -0.013 0.000 1.073 117 L CA 1.269 56.114 54.840 0.009 0.000 0.745 117 L CB -0.765 41.298 42.059 0.007 0.000 0.894 117 L HN 0.093 nan 8.230 nan 0.000 0.432 118 L N -1.283 119.927 121.223 -0.021 0.000 2.083 118 L HA -0.196 4.144 4.340 0.002 0.000 0.209 118 L C 2.459 179.308 176.870 -0.035 0.000 1.083 118 L CA 1.292 56.098 54.840 -0.055 0.000 0.752 118 L CB -0.659 41.341 42.059 -0.099 0.000 0.899 118 L HN 0.206 nan 8.230 nan 0.000 0.433 119 S N -0.633 115.064 115.700 -0.006 0.000 2.382 119 S HA -0.126 4.345 4.470 0.002 0.000 0.228 119 S C 2.038 176.634 174.600 -0.006 0.000 1.027 119 S CA 1.035 59.236 58.200 0.001 0.000 0.991 119 S CB -0.181 63.029 63.200 0.017 0.000 0.823 119 S HN 0.339 nan 8.310 nan 0.000 0.469 120 R N 0.965 121.461 120.500 -0.006 0.000 2.193 120 R HA 0.032 4.373 4.340 0.002 0.000 0.213 120 R C 1.236 177.526 176.300 -0.017 0.000 1.055 120 R CA 0.923 57.019 56.100 -0.007 0.000 0.995 120 R CB -0.306 29.993 30.300 -0.002 0.000 0.893 120 R HN 0.572 nan 8.270 nan 0.000 0.459 121 T N 0.000 114.537 114.554 -0.028 0.000 3.816 121 T HA 0.000 4.351 4.350 0.002 0.000 0.228 121 T CA 0.000 62.078 62.100 -0.038 0.000 1.349 121 T CB 0.000 68.840 68.868 -0.046 0.000 0.612 121 T HN 0.000 nan 8.240 nan 0.000 0.658