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_A 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 0.000 175.963 176.000 -0.062 0.000 1.003 2 Q CA 0.000 55.768 55.803 -0.059 0.000 1.022 2 Q CB 0.000 28.674 28.738 -0.106 0.000 1.108 3 T N 2.091 116.617 114.554 -0.046 0.000 2.806 3 T HA 0.696 5.043 4.350 -0.004 0.000 0.290 3 T C -2.324 172.312 174.700 -0.107 0.000 0.966 3 T CA -1.556 60.544 62.100 0.001 0.000 1.060 3 T CB 0.597 69.528 68.868 0.104 0.000 0.927 3 T HN 0.516 nan 8.240 nan 0.000 0.485 4 P HA 0.173 nan 4.420 nan 0.000 0.267 4 P C -0.785 176.471 177.300 -0.073 0.000 1.205 4 P CA 0.003 62.919 63.100 -0.308 0.000 0.765 4 P CB 0.019 31.298 31.700 -0.703 0.000 0.828 5 H N 2.908 121.924 119.070 -0.091 0.000 2.556 5 H HA 0.327 4.881 4.556 -0.004 0.000 0.310 5 H C -0.069 175.223 175.328 -0.060 0.000 1.057 5 H CA -1.001 55.073 56.048 0.043 0.000 1.264 5 H CB 0.756 30.562 29.762 0.074 0.000 1.404 5 H HN 0.211 nan 8.280 nan 0.000 0.462 6 I N 4.265 124.896 120.570 0.101 0.000 2.336 6 I HA 0.081 4.248 4.170 -0.004 0.000 0.292 6 I C -0.181 175.953 176.117 0.029 0.000 0.991 6 I CA -0.877 60.369 61.300 -0.090 0.000 1.227 6 I CB 1.201 39.017 38.000 -0.307 0.000 1.366 6 I HN 0.393 nan 8.210 nan 0.000 0.466 7 L N 8.254 129.442 121.223 -0.058 0.000 2.265 7 L HA 0.542 4.879 4.340 -0.004 0.000 0.289 7 L C -0.548 176.281 176.870 -0.069 0.000 1.033 7 L CA 0.044 54.868 54.840 -0.025 0.000 0.814 7 L CB 0.574 42.584 42.059 -0.082 0.000 1.203 7 L HN 0.384 nan 8.230 nan 0.000 0.423 8 I N 5.962 126.515 120.570 -0.028 0.000 2.321 8 I HA 0.327 4.495 4.170 -0.004 0.000 0.291 8 I C -0.617 175.487 176.117 -0.022 0.000 0.998 8 I CA -0.674 60.606 61.300 -0.033 0.000 1.227 8 I CB 1.614 39.621 38.000 0.012 0.000 1.368 8 I HN 0.264 nan 8.210 nan 0.000 0.466 9 V N 5.833 125.722 119.914 -0.041 0.000 2.294 9 V HA 0.456 4.574 4.120 -0.004 0.000 0.272 9 V C -0.359 175.728 176.094 -0.013 0.000 1.027 9 V CA -0.353 61.928 62.300 -0.032 0.000 0.823 9 V CB 0.890 32.679 31.823 -0.057 0.000 1.030 9 V HN 0.744 nan 8.190 nan 0.000 0.457 10 E N 3.458 123.660 120.200 0.004 0.000 2.343 10 E HA 0.306 4.654 4.350 -0.004 0.000 0.286 10 E C -0.214 176.399 176.600 0.021 0.000 0.915 10 E CA -0.445 55.964 56.400 0.016 0.000 0.784 10 E CB 1.706 31.419 29.700 0.021 0.000 1.251 10 E HN 0.530 nan 8.360 nan 0.000 0.407 11 D N 3.081 123.496 120.400 0.024 0.000 2.367 11 D HA 0.020 4.657 4.640 -0.004 0.000 0.207 11 D C -0.405 175.911 176.300 0.026 0.000 1.034 11 D CA 0.041 54.055 54.000 0.024 0.000 0.861 11 D CB 0.304 41.118 40.800 0.024 0.000 0.943 11 D HN 0.467 nan 8.370 nan 0.000 0.515 12 E N 1.109 121.328 120.200 0.031 0.000 2.130 12 E HA 0.187 4.534 4.350 -0.004 0.000 0.284 12 E C 1.301 177.921 176.600 0.035 0.000 1.018 12 E CA -0.324 56.096 56.400 0.033 0.000 0.817 12 E CB 1.887 31.610 29.700 0.039 0.000 1.078 12 E HN 0.235 nan 8.360 nan 0.000 0.396 13 L N 1.556 122.796 121.223 0.028 0.000 2.217 13 L HA -0.070 4.267 4.340 -0.004 0.000 0.211 13 L C 1.570 178.459 176.870 0.031 0.000 1.107 13 L CA 0.775 55.631 54.840 0.027 0.000 0.783 13 L CB -0.141 41.929 42.059 0.020 0.000 0.919 13 L HN 0.289 nan 8.230 nan 0.000 0.442 14 V N 0.934 120.867 119.914 0.031 0.000 2.323 14 V HA -0.215 3.902 4.120 -0.004 0.000 0.244 14 V C 2.706 178.831 176.094 0.051 0.000 1.041 14 V CA 2.323 64.642 62.300 0.032 0.000 1.025 14 V CB -0.800 31.038 31.823 0.024 0.000 0.656 14 V HN 0.539 nan 8.190 nan 0.000 0.451 15 T N -0.242 114.351 114.554 0.066 0.000 2.665 15 T HA -0.299 4.049 4.350 -0.004 0.000 0.268 15 T C 2.045 176.805 174.700 0.100 0.000 1.035 15 T CA 2.055 64.218 62.100 0.105 0.000 1.151 15 T CB -0.300 68.632 68.868 0.106 0.000 0.862 15 T HN 0.354 nan 8.240 nan 0.000 0.438 16 R N 0.746 121.288 120.500 0.069 0.000 2.092 16 R HA -0.055 4.282 4.340 -0.004 0.000 0.231 16 R C 2.213 178.552 176.300 0.064 0.000 1.119 16 R CA 1.138 57.276 56.100 0.063 0.000 0.970 16 R CB -0.117 30.209 30.300 0.043 0.000 0.864 16 R HN 0.272 nan 8.270 nan 0.000 0.440 17 N N -0.328 118.402 118.700 0.051 0.000 2.142 17 N HA -0.105 4.632 4.740 -0.004 0.000 0.186 17 N C 1.542 177.081 175.510 0.048 0.000 1.023 17 N CA 1.732 54.805 53.050 0.039 0.000 0.852 17 N CB -0.479 38.023 38.487 0.024 0.000 0.998 17 N HN 0.164 nan 8.380 nan 0.000 0.424 18 T N 1.836 116.428 114.554 0.063 0.000 2.746 18 T HA -0.005 4.343 4.350 -0.004 0.000 0.267 18 T C 2.114 176.872 174.700 0.098 0.000 1.039 18 T CA 0.670 62.814 62.100 0.073 0.000 1.142 18 T CB -0.217 68.709 68.868 0.096 0.000 0.866 18 T HN 0.130 nan 8.240 nan 0.000 0.444 19 L N 0.727 122.030 121.223 0.134 0.000 2.046 19 L HA -0.093 4.244 4.340 -0.004 0.000 0.208 19 L C 2.690 179.675 176.870 0.191 0.000 1.077 19 L CA 1.376 56.306 54.840 0.151 0.000 0.747 19 L CB -0.465 41.701 42.059 0.178 0.000 0.896 19 L HN 0.203 nan 8.230 nan 0.000 0.432 20 K N 0.009 120.494 120.400 0.142 0.000 2.147 20 K HA -0.194 4.123 4.320 -0.004 0.000 0.205 20 K C 2.271 178.923 176.600 0.088 0.000 1.049 20 K CA 1.741 58.101 56.287 0.122 0.000 0.936 20 K CB 0.046 32.580 32.500 0.056 0.000 0.722 20 K HN 0.403 nan 8.250 nan 0.000 0.446 21 S N 0.037 115.765 115.700 0.047 0.000 2.421 21 S HA -0.005 4.463 4.470 -0.004 0.000 0.224 21 S C 2.015 176.598 174.600 -0.029 0.000 1.035 21 S CA 0.226 58.431 58.200 0.008 0.000 0.953 21 S CB -0.370 62.829 63.200 -0.002 0.000 0.810 21 S HN 0.283 nan 8.310 nan 0.000 0.497 22 I N 0.574 121.108 120.570 -0.060 0.000 2.151 22 I HA -0.197 3.970 4.170 -0.004 0.000 0.243 22 I C 2.062 178.015 176.117 -0.273 0.000 1.080 22 I CA 1.808 62.993 61.300 -0.192 0.000 1.339 22 I CB -0.402 37.435 38.000 -0.272 0.000 1.039 22 I HN 0.238 nan 8.210 nan 0.000 0.409 23 F N 0.587 120.523 119.950 -0.023 0.000 2.367 23 F HA -0.068 4.457 4.527 -0.003 0.000 0.298 23 F C 2.441 178.173 175.800 -0.113 0.000 1.094 23 F CA 0.869 58.834 58.000 -0.057 0.000 1.409 23 F CB -0.420 38.640 39.000 0.099 0.000 1.064 23 F HN 0.037 nan 8.300 nan 0.000 0.528 24 E N 0.154 120.406 120.200 0.087 0.000 2.072 24 E HA -0.149 4.198 4.350 -0.004 0.000 0.191 24 E C 2.337 178.911 176.600 -0.042 0.000 0.985 24 E CA 0.895 57.311 56.400 0.027 0.000 0.801 24 E CB -0.295 29.416 29.700 0.018 0.000 0.750 24 E HN 0.307 nan 8.360 nan 0.000 0.452 25 A N 1.284 124.061 122.820 -0.071 0.000 2.186 25 A HA -0.180 4.137 4.320 -0.004 0.000 0.219 25 A C 1.586 179.080 177.584 -0.150 0.000 1.159 25 A CA 1.111 53.091 52.037 -0.096 0.000 0.680 25 A CB -0.152 18.791 19.000 -0.095 0.000 0.787 25 A HN 0.064 nan 8.150 nan 0.000 0.467 26 E N -1.560 118.490 120.200 -0.251 0.000 2.474 26 E HA 0.201 4.549 4.350 -0.004 0.000 0.195 26 E C 1.266 177.646 176.600 -0.368 0.000 1.039 26 E CA 0.629 56.764 56.400 -0.442 0.000 0.881 26 E CB -0.038 29.092 29.700 -0.950 0.000 0.970 26 E HN 0.760 nan 8.360 nan 0.000 0.486 27 G N 1.218 109.927 108.800 -0.151 0.000 2.143 27 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.249 27 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.249 27 G C -0.090 174.929 174.900 0.198 0.000 0.981 27 G CA 0.134 45.244 45.100 0.017 0.000 0.665 27 G HN 0.117 nan 8.290 nan 0.000 0.528 28 Y N 1.018 121.376 120.300 0.097 0.000 2.307 28 Y HA 0.522 5.071 4.550 -0.003 0.000 0.324 28 Y C 0.685 176.627 175.900 0.070 0.000 1.238 28 Y CA -2.045 56.116 58.100 0.102 0.000 1.280 28 Y CB 0.519 39.051 38.460 0.121 0.000 1.248 28 Y HN 0.019 nan 8.280 nan 0.000 0.508 29 D N 1.163 121.715 120.400 0.253 0.000 2.312 29 D HA 0.303 4.941 4.640 -0.004 0.000 0.252 29 D C -0.778 175.518 176.300 -0.008 0.000 1.150 29 D CA -0.000 54.030 54.000 0.050 0.000 0.870 29 D CB 1.377 42.192 40.800 0.025 0.000 1.153 29 D HN 0.113 nan 8.370 nan 0.000 0.457 30 V N 4.001 123.803 119.914 -0.187 0.000 2.384 30 V HA 0.375 4.492 4.120 -0.004 0.000 0.287 30 V C -0.204 175.668 176.094 -0.370 0.000 1.020 30 V CA -0.716 61.509 62.300 -0.125 0.000 0.850 30 V CB 0.529 32.340 31.823 -0.019 0.000 0.987 30 V HN 0.311 nan 8.190 nan 0.000 0.436 31 F N 2.431 122.295 119.950 -0.143 0.000 2.425 31 F HA 0.627 5.152 4.527 -0.002 0.000 0.331 31 F C 0.610 176.350 175.800 -0.101 0.000 1.085 31 F CA -0.581 57.320 58.000 -0.166 0.000 1.028 31 F CB 1.529 40.396 39.000 -0.223 0.000 1.177 31 F HN 0.402 nan 8.300 nan 0.000 0.487 32 E N 1.171 121.422 120.200 0.084 0.000 2.248 32 E HA 0.778 5.125 4.350 -0.004 0.000 0.267 32 E C -1.335 175.290 176.600 0.042 0.000 0.877 32 E CA -1.115 55.309 56.400 0.040 0.000 0.759 32 E CB 2.445 32.151 29.700 0.010 0.000 1.182 32 E HN 0.656 nan 8.360 nan 0.000 0.418 33 A N 0.682 123.516 122.820 0.024 0.000 2.520 33 A HA 0.505 4.822 4.320 -0.004 0.000 0.298 33 A C 0.178 177.768 177.584 0.010 0.000 1.051 33 A CA -0.622 51.425 52.037 0.017 0.000 0.690 33 A CB 1.413 20.412 19.000 -0.001 0.000 1.281 33 A HN 0.658 nan 8.150 nan 0.000 0.402 34 T N -2.303 112.260 114.554 0.014 0.000 3.054 34 T HA 0.424 4.772 4.350 -0.004 0.000 0.255 34 T C 0.069 174.777 174.700 0.013 0.000 1.035 34 T CA 0.918 63.026 62.100 0.014 0.000 0.941 34 T CB -0.494 68.385 68.868 0.018 0.000 1.026 34 T HN 0.957 nan 8.240 nan 0.000 0.533 35 D N -1.305 119.100 120.400 0.008 0.000 2.779 35 D HA 0.415 5.052 4.640 -0.004 0.000 0.331 35 D C 1.214 177.512 176.300 -0.003 0.000 1.331 35 D CA -0.263 53.743 54.000 0.010 0.000 0.866 35 D CB 0.535 41.349 40.800 0.023 0.000 1.409 35 D HN -0.066 nan 8.370 nan 0.000 0.486 36 G N -0.448 108.358 108.800 0.010 0.000 2.403 36 G HA2 0.061 4.019 3.960 -0.004 0.000 0.216 36 G HA3 0.061 4.019 3.960 -0.004 0.000 0.216 36 G C 1.378 176.324 174.900 0.076 0.000 1.154 36 G CA 1.303 46.404 45.100 0.002 0.000 0.784 36 G HN 0.725 nan 8.290 nan 0.000 0.538 37 A N 0.725 123.604 122.820 0.098 0.000 1.883 37 A HA 0.041 4.359 4.320 -0.004 0.000 0.217 37 A C 1.460 179.094 177.584 0.083 0.000 1.186 37 A CA 1.208 53.310 52.037 0.108 0.000 0.624 37 A CB -0.295 18.747 19.000 0.069 0.000 0.822 37 A HN 0.495 nan 8.150 nan 0.000 0.444 41 Q N 0.998 120.868 119.800 0.116 0.000 2.084 41 Q HA -0.007 4.331 4.340 -0.004 0.000 0.202 41 Q C 2.064 178.101 176.000 0.061 0.000 0.978 41 Q CA 1.806 57.651 55.803 0.071 0.000 0.844 41 Q CB 0.238 29.016 28.738 0.067 0.000 0.898 41 Q HN 0.372 nan 8.270 nan 0.000 0.426 42 I N 0.327 120.942 120.570 0.075 0.000 2.315 42 I HA -0.258 3.909 4.170 -0.004 0.000 0.248 42 I C 1.940 178.075 176.117 0.029 0.000 1.117 42 I CA 0.840 62.207 61.300 0.112 0.000 1.404 42 I CB -0.074 37.970 38.000 0.074 0.000 1.071 42 I HN 0.192 nan 8.210 nan 0.000 0.419 43 L N -0.088 121.127 121.223 -0.013 0.000 2.083 43 L HA -0.183 4.155 4.340 -0.004 0.000 0.209 43 L C 2.553 179.407 176.870 -0.026 0.000 1.083 43 L CA 1.257 56.078 54.840 -0.033 0.000 0.752 43 L CB -0.557 41.490 42.059 -0.019 0.000 0.899 43 L HN 0.217 nan 8.230 nan 0.000 0.433 44 S N -1.047 114.645 115.700 -0.014 0.000 2.428 44 S HA -0.101 4.366 4.470 -0.004 0.000 0.230 44 S C 1.787 176.324 174.600 -0.105 0.000 1.014 44 S CA 0.748 58.923 58.200 -0.042 0.000 0.957 44 S CB -0.041 63.142 63.200 -0.028 0.000 0.784 44 S HN 0.309 nan 8.310 nan 0.000 0.499 45 E N -0.173 119.928 120.200 -0.165 0.000 2.307 45 E HA 0.299 4.646 4.350 -0.004 0.000 0.195 45 E C -0.522 175.719 176.600 -0.598 0.000 0.975 45 E CA 0.383 56.544 56.400 -0.398 0.000 0.878 45 E CB 0.264 29.643 29.700 -0.533 0.000 0.845 45 E HN 0.537 nan 8.360 nan 0.000 0.488 46 Y N -0.396 119.814 120.300 -0.150 0.000 2.633 46 Y HA 0.365 4.913 4.550 -0.004 0.000 0.339 46 Y C 0.046 175.838 175.900 -0.180 0.000 1.045 46 Y CA -1.189 56.782 58.100 -0.214 0.000 1.098 46 Y CB 1.128 39.263 38.460 -0.542 0.000 1.296 46 Y HN -0.301 nan 8.280 nan 0.000 0.494 47 D N 2.103 122.563 120.400 0.101 0.000 2.380 47 D HA 0.278 4.916 4.640 -0.004 0.000 0.230 47 D C -0.958 175.373 176.300 0.050 0.000 1.154 47 D CA 0.106 54.145 54.000 0.065 0.000 0.859 47 D CB 0.714 41.566 40.800 0.087 0.000 1.045 47 D HN 0.218 nan 8.370 nan 0.000 0.495 48 I N 3.046 123.577 120.570 -0.066 0.000 2.377 48 I HA 0.141 4.309 4.170 -0.004 0.000 0.293 48 I C 0.993 177.050 176.117 -0.100 0.000 0.987 48 I CA -0.478 60.759 61.300 -0.106 0.000 1.185 48 I CB 1.423 39.324 38.000 -0.165 0.000 1.341 48 I HN 0.275 nan 8.210 nan 0.000 0.455 49 N N 4.335 122.967 118.700 -0.113 0.000 2.388 49 N HA 0.157 4.895 4.740 -0.004 0.000 0.176 49 N C -0.299 175.119 175.510 -0.154 0.000 1.062 49 N CA 0.109 53.072 53.050 -0.145 0.000 0.895 49 N CB 0.651 39.023 38.487 -0.191 0.000 1.018 49 N HN 0.401 nan 8.380 nan 0.000 0.456 50 L N 0.368 121.490 121.223 -0.168 0.000 2.513 50 L HA 0.495 4.833 4.340 -0.004 0.000 0.261 50 L C -1.785 174.972 176.870 -0.188 0.000 0.945 50 L CA -0.889 53.841 54.840 -0.184 0.000 0.848 50 L CB 1.935 43.854 42.059 -0.234 0.000 1.334 50 L HN -0.292 nan 8.230 nan 0.000 0.407 51 V N 5.752 125.556 119.914 -0.183 0.000 2.417 51 V HA 0.569 4.686 4.120 -0.004 0.000 0.291 51 V C 0.167 176.135 176.094 -0.211 0.000 1.024 51 V CA -0.526 61.660 62.300 -0.189 0.000 0.861 51 V CB 1.399 33.109 31.823 -0.188 0.000 0.985 51 V HN 0.562 nan 8.190 nan 0.000 0.436 55 I N 0.237 120.864 120.570 0.096 0.000 2.729 55 I HA 0.136 4.303 4.170 -0.004 0.000 0.256 55 I C 0.358 176.511 176.117 0.060 0.000 1.115 55 I CA -0.130 61.225 61.300 0.091 0.000 1.446 55 I CB 0.003 38.019 38.000 0.027 0.000 1.176 55 I HN 0.244 nan 8.210 nan 0.000 0.446 56 N N 3.262 121.988 118.700 0.043 0.000 2.401 56 N HA 0.428 5.165 4.740 -0.004 0.000 0.255 56 N C -0.791 174.740 175.510 0.035 0.000 1.110 56 N CA 0.415 53.487 53.050 0.036 0.000 0.949 56 N CB 1.176 39.681 38.487 0.030 0.000 1.110 56 N HN 0.142 nan 8.380 nan 0.000 0.490 57 L N 2.371 123.615 121.223 0.035 0.000 2.303 57 L HA 0.605 4.943 4.340 -0.004 0.000 0.256 57 L C -2.224 174.662 176.870 0.028 0.000 1.034 57 L CA -2.071 52.788 54.840 0.031 0.000 0.832 57 L CB 2.124 44.203 42.059 0.033 0.000 1.403 57 L HN 0.245 nan 8.230 nan 0.000 0.419 58 P HA 0.383 nan 4.420 nan 0.000 0.280 58 P C 0.129 177.445 177.300 0.027 0.000 1.244 58 P CA 0.261 63.375 63.100 0.024 0.000 0.784 58 P CB 1.144 32.858 31.700 0.022 0.000 0.913 59 G N 2.597 111.413 108.800 0.026 0.000 2.498 59 G HA2 -0.205 3.753 3.960 -0.004 0.000 0.245 59 G HA3 -0.205 3.753 3.960 -0.004 0.000 0.245 59 G C -0.731 174.189 174.900 0.033 0.000 1.204 59 G CA -0.655 44.463 45.100 0.030 0.000 0.933 59 G HN 0.626 nan 8.290 nan 0.000 0.574 60 K N 1.657 122.080 120.400 0.039 0.000 2.436 60 K HA 0.256 4.574 4.320 -0.004 0.000 0.275 60 K C 0.860 177.488 176.600 0.046 0.000 0.999 60 K CA 0.494 56.807 56.287 0.044 0.000 0.980 60 K CB 0.244 32.776 32.500 0.054 0.000 0.919 60 K HN 0.788 nan 8.250 nan 0.000 0.484 61 N N 0.085 118.815 118.700 0.049 0.000 2.444 61 N HA 0.025 4.762 4.740 -0.004 0.000 0.255 61 N C 1.067 176.628 175.510 0.085 0.000 1.255 61 N CA -0.171 52.913 53.050 0.058 0.000 0.933 61 N CB 0.808 39.324 38.487 0.048 0.000 1.143 61 N HN 0.494 nan 8.380 nan 0.000 0.453 62 G N 0.185 109.055 108.800 0.115 0.000 2.470 62 G HA2 -0.160 3.798 3.960 -0.004 0.000 0.220 62 G HA3 -0.160 3.798 3.960 -0.004 0.000 0.220 62 G C 1.155 176.252 174.900 0.329 0.000 1.121 62 G CA 0.486 45.703 45.100 0.194 0.000 0.766 62 G HN 0.540 nan 8.290 nan 0.000 0.553 63 L N -0.470 120.897 121.223 0.240 0.000 2.027 63 L HA 0.000 4.338 4.340 -0.004 0.000 0.206 63 L C 2.635 179.616 176.870 0.185 0.000 1.074 63 L CA 0.521 55.496 54.840 0.225 0.000 0.745 63 L CB -0.430 41.655 42.059 0.043 0.000 0.898 63 L HN 0.231 nan 8.230 nan 0.000 0.433 64 L N -0.182 121.112 121.223 0.118 0.000 2.046 64 L HA -0.180 4.157 4.340 -0.004 0.000 0.208 64 L C 2.289 179.216 176.870 0.095 0.000 1.077 64 L CA 1.705 56.600 54.840 0.091 0.000 0.747 64 L CB -0.456 41.644 42.059 0.068 0.000 0.896 64 L HN 0.105 nan 8.230 nan 0.000 0.432 65 L N -0.628 120.650 121.223 0.091 0.000 2.083 65 L HA -0.178 4.159 4.340 -0.004 0.000 0.209 65 L C 2.664 179.556 176.870 0.036 0.000 1.083 65 L CA 1.132 56.005 54.840 0.056 0.000 0.752 65 L CB -0.963 41.103 42.059 0.012 0.000 0.899 65 L HN 0.393 nan 8.230 nan 0.000 0.433 66 A N -0.011 122.850 122.820 0.069 0.000 1.902 66 A HA -0.240 4.077 4.320 -0.004 0.000 0.217 66 A C 2.420 180.042 177.584 0.063 0.000 1.181 66 A CA 1.671 53.728 52.037 0.033 0.000 0.623 66 A CB -0.515 18.551 19.000 0.110 0.000 0.818 66 A HN 0.301 nan 8.150 nan 0.000 0.443 67 R N -0.262 120.298 120.500 0.099 0.000 2.073 67 R HA -0.149 4.188 4.340 -0.004 0.000 0.234 67 R C 2.140 178.477 176.300 0.062 0.000 1.134 67 R CA 1.782 57.930 56.100 0.079 0.000 0.952 67 R CB -0.249 30.099 30.300 0.080 0.000 0.850 67 R HN 0.709 nan 8.270 nan 0.000 0.433 68 E N 0.243 120.486 120.200 0.072 0.000 2.058 68 E HA -0.241 4.107 4.350 -0.004 0.000 0.194 68 E C 1.980 178.633 176.600 0.088 0.000 0.997 68 E CA 1.319 57.770 56.400 0.085 0.000 0.801 68 E CB -0.198 29.580 29.700 0.131 0.000 0.746 68 E HN 0.183 nan 8.360 nan 0.000 0.450 69 L N 1.299 122.564 121.223 0.070 0.000 2.042 69 L HA -0.184 4.154 4.340 -0.004 0.000 0.210 69 L C 2.136 179.019 176.870 0.022 0.000 1.076 69 L CA 1.728 56.591 54.840 0.039 0.000 0.749 69 L CB -0.140 41.897 42.059 -0.036 0.000 0.893 69 L HN -0.059 nan 8.230 nan 0.000 0.432 70 R N -0.116 120.395 120.500 0.018 0.000 2.189 70 R HA -0.123 4.214 4.340 -0.004 0.000 0.223 70 R C 2.037 178.347 176.300 0.017 0.000 1.092 70 R CA 1.100 57.208 56.100 0.013 0.000 0.989 70 R CB -0.320 29.992 30.300 0.022 0.000 0.876 70 R HN 0.568 nan 8.270 nan 0.000 0.457 71 E N -0.374 119.841 120.200 0.025 0.000 2.358 71 E HA -0.120 4.227 4.350 -0.004 0.000 0.195 71 E C 1.330 177.939 176.600 0.015 0.000 1.010 71 E CA 0.578 56.990 56.400 0.020 0.000 0.856 71 E CB 0.291 30.005 29.700 0.022 0.000 0.795 71 E HN 0.055 nan 8.360 nan 0.000 0.504 72 Q N -0.948 118.864 119.800 0.020 0.000 2.316 72 Q HA 0.366 4.703 4.340 -0.004 0.000 0.235 72 Q C -0.954 175.050 176.000 0.006 0.000 0.863 72 Q CA 0.185 55.997 55.803 0.016 0.000 0.939 72 Q CB 1.771 30.529 28.738 0.033 0.000 1.108 72 Q HN 0.136 nan 8.270 nan 0.000 0.522 73 A N -0.339 122.481 122.820 0.001 0.000 2.594 73 A HA 0.534 4.851 4.320 -0.004 0.000 0.296 73 A C -0.908 176.665 177.584 -0.019 0.000 1.061 73 A CA -0.687 51.343 52.037 -0.012 0.000 0.689 73 A CB 0.630 19.620 19.000 -0.017 0.000 1.280 73 A HN 0.057 nan 8.150 nan 0.000 0.406 74 N N 0.525 119.210 118.700 -0.024 0.000 2.270 74 N HA 0.068 4.805 4.740 -0.004 0.000 0.198 74 N C 0.544 176.030 175.510 -0.039 0.000 1.117 74 N CA 0.184 53.218 53.050 -0.026 0.000 0.845 74 N CB 0.814 39.288 38.487 -0.021 0.000 0.980 74 N HN 0.539 nan 8.380 nan 0.000 0.486 75 V N 1.758 121.642 119.914 -0.050 0.000 2.843 75 V HA 0.004 4.121 4.120 -0.004 0.000 0.305 75 V C 0.535 176.583 176.094 -0.078 0.000 1.120 75 V CA -0.554 61.706 62.300 -0.068 0.000 1.254 75 V CB 0.080 31.855 31.823 -0.080 0.000 0.901 75 V HN 0.402 nan 8.190 nan 0.000 0.503 76 A N 6.897 129.667 122.820 -0.084 0.000 2.546 76 A HA 0.479 4.796 4.320 -0.004 0.000 0.243 76 A C -0.396 177.119 177.584 -0.115 0.000 1.063 76 A CA 0.438 52.423 52.037 -0.086 0.000 0.757 76 A CB 0.078 19.026 19.000 -0.088 0.000 0.991 76 A HN 1.311 nan 8.150 nan 0.000 0.503 80 L N 3.192 124.358 121.223 -0.095 0.000 2.491 80 L HA 0.840 5.178 4.340 -0.004 0.000 0.267 80 L C -0.928 175.872 176.870 -0.117 0.000 0.971 80 L CA 0.121 54.862 54.840 -0.164 0.000 0.857 80 L CB 1.732 43.667 42.059 -0.207 0.000 1.226 80 L HN 0.642 nan 8.230 nan 0.000 0.408 81 T N 1.710 116.188 114.554 -0.128 0.000 2.942 81 T HA 0.481 4.828 4.350 -0.004 0.000 0.327 81 T C 0.753 175.453 174.700 0.001 0.000 1.360 81 T CA 0.037 62.098 62.100 -0.066 0.000 1.055 81 T CB 1.338 70.127 68.868 -0.131 0.000 1.261 81 T HN 0.685 nan 8.240 nan 0.000 0.485 82 G N 2.357 111.179 108.800 0.038 0.000 2.776 82 G HA2 0.063 4.020 3.960 -0.004 0.000 0.209 82 G HA3 0.063 4.020 3.960 -0.004 0.000 0.209 82 G C 0.688 175.625 174.900 0.062 0.000 1.145 82 G CA -0.134 45.002 45.100 0.059 0.000 0.791 82 G HN 0.646 nan 8.290 nan 0.000 0.530 83 R N 1.702 122.240 120.500 0.064 0.000 3.247 83 R HA 0.059 4.397 4.340 -0.004 0.000 0.212 83 R C -0.801 175.589 176.300 0.150 0.000 1.604 83 R CA -0.168 55.986 56.100 0.091 0.000 1.279 83 R CB 0.205 30.560 30.300 0.091 0.000 1.277 83 R HN 0.051 nan 8.270 nan 0.000 0.669 84 D N 2.811 123.277 120.400 0.109 0.000 2.631 84 D HA 0.039 4.676 4.640 -0.004 0.000 0.227 84 D C -0.580 175.756 176.300 0.060 0.000 1.146 84 D CA -0.327 53.740 54.000 0.112 0.000 1.009 84 D CB -0.206 40.646 40.800 0.087 0.000 1.057 84 D HN 0.473 nan 8.370 nan 0.000 0.509 85 N N -0.765 117.957 118.700 0.038 0.000 2.416 85 N HA 0.220 4.957 4.740 -0.004 0.000 0.276 85 N C 0.485 175.955 175.510 -0.066 0.000 1.261 85 N CA -0.744 52.301 53.050 -0.009 0.000 0.790 85 N CB 1.279 39.762 38.487 -0.008 0.000 1.554 85 N HN -0.239 nan 8.380 nan 0.000 0.481 86 E N 0.290 120.450 120.200 -0.068 0.000 2.152 86 E HA -0.002 4.346 4.350 -0.004 0.000 0.192 86 E C 1.198 177.718 176.600 -0.133 0.000 0.983 86 E CA 0.931 57.271 56.400 -0.101 0.000 0.818 86 E CB -0.170 29.491 29.700 -0.065 0.000 0.758 86 E HN 0.499 nan 8.360 nan 0.000 0.467 87 V N 1.212 121.066 119.914 -0.099 0.000 2.295 87 V HA -0.251 3.866 4.120 -0.004 0.000 0.246 87 V C 1.562 177.569 176.094 -0.144 0.000 1.049 87 V CA 2.216 64.457 62.300 -0.099 0.000 1.024 87 V CB -0.458 31.328 31.823 -0.062 0.000 0.648 87 V HN 0.280 nan 8.190 nan 0.000 0.447 88 D N -0.510 119.801 120.400 -0.149 0.000 2.144 88 D HA -0.138 4.499 4.640 -0.004 0.000 0.200 88 D C 2.106 178.141 176.300 -0.442 0.000 0.978 88 D CA 1.120 55.014 54.000 -0.176 0.000 0.833 88 D CB -0.191 40.580 40.800 -0.049 0.000 0.961 88 D HN 0.420 nan 8.370 nan 0.000 0.470 89 K N 0.657 120.626 120.400 -0.718 0.000 1.991 89 K HA -0.132 4.185 4.320 -0.004 0.000 0.212 89 K C 2.034 178.226 176.600 -0.679 0.000 1.049 89 K CA 1.000 56.471 56.287 -1.360 0.000 0.932 89 K CB -0.063 31.925 32.500 -0.852 0.000 0.717 89 K HN -0.014 nan 8.250 nan 0.000 0.441 90 I N 1.465 121.818 120.570 -0.362 0.000 2.286 90 I HA -0.274 3.894 4.170 -0.004 0.000 0.248 90 I C 2.406 178.436 176.117 -0.146 0.000 1.115 90 I CA 1.239 62.420 61.300 -0.197 0.000 1.392 90 I CB -0.709 37.213 38.000 -0.130 0.000 1.065 90 I HN 0.350 nan 8.210 nan 0.000 0.418 91 L N 0.437 121.565 121.223 -0.159 0.000 2.046 91 L HA -0.147 4.190 4.340 -0.004 0.000 0.208 91 L C 2.635 179.468 176.870 -0.061 0.000 1.077 91 L CA 1.621 56.404 54.840 -0.094 0.000 0.747 91 L CB -0.881 41.121 42.059 -0.095 0.000 0.896 91 L HN 0.270 nan 8.230 nan 0.000 0.432 92 G N -0.159 108.557 108.800 -0.140 0.000 2.418 92 G HA2 -0.231 3.726 3.960 -0.004 0.000 0.217 92 G HA3 -0.231 3.726 3.960 -0.004 0.000 0.217 92 G C 1.575 176.631 174.900 0.260 0.000 1.158 92 G CA 0.611 45.703 45.100 -0.012 0.000 0.771 92 G HN 0.255 nan 8.290 nan 0.000 0.545 93 L N 0.121 121.416 121.223 0.120 0.000 2.017 93 L HA -0.039 4.299 4.340 -0.004 0.000 0.208 93 L C 2.756 179.677 176.870 0.085 0.000 1.073 93 L CA 1.507 56.419 54.840 0.121 0.000 0.745 93 L CB -0.424 41.662 42.059 0.044 0.000 0.894 93 L HN 0.240 nan 8.230 nan 0.000 0.432 94 E N 1.140 121.364 120.200 0.041 0.000 2.085 94 E HA -0.237 4.111 4.350 -0.004 0.000 0.194 94 E C 1.993 178.629 176.600 0.059 0.000 0.994 94 E CA 1.562 57.983 56.400 0.034 0.000 0.801 94 E CB -0.348 29.357 29.700 0.009 0.000 0.743 94 E HN 0.447 nan 8.360 nan 0.000 0.453 95 I N -0.842 119.782 120.570 0.091 0.000 2.700 95 I HA -0.074 4.094 4.170 -0.004 0.000 0.261 95 I C 1.436 177.616 176.117 0.105 0.000 1.219 95 I CA 1.101 62.467 61.300 0.109 0.000 1.463 95 I CB -0.061 38.037 38.000 0.163 0.000 1.092 95 I HN 0.458 nan 8.210 nan 0.000 0.452 96 G N 0.394 109.263 108.800 0.115 0.000 2.164 96 G HA2 -0.097 3.861 3.960 -0.004 0.000 0.154 96 G HA3 -0.097 3.861 3.960 -0.004 0.000 0.154 96 G C 0.306 175.253 174.900 0.079 0.000 1.014 96 G CA -0.257 44.891 45.100 0.079 0.000 0.683 96 G HN 0.494 nan 8.290 nan 0.000 0.500 97 A N 0.427 123.337 122.820 0.150 0.000 2.477 97 A HA 0.505 4.822 4.320 -0.004 0.000 0.246 97 A C 1.236 178.881 177.584 0.101 0.000 1.078 97 A CA 0.786 52.888 52.037 0.108 0.000 0.770 97 A CB 0.261 19.429 19.000 0.279 0.000 1.011 97 A HN 0.264 nan 8.150 nan 0.000 0.494 98 D N 0.437 120.862 120.400 0.041 0.000 2.264 98 D HA -0.051 4.587 4.640 -0.004 0.000 0.208 98 D C 0.008 176.354 176.300 0.077 0.000 0.966 98 D CA 1.357 55.384 54.000 0.044 0.000 0.864 98 D CB 0.390 41.196 40.800 0.011 0.000 0.933 98 D HN 0.636 nan 8.370 nan 0.000 0.499 99 D N -1.818 118.646 120.400 0.107 0.000 2.615 99 D HA 0.210 4.848 4.640 -0.004 0.000 0.267 99 D C -1.760 174.703 176.300 0.271 0.000 1.236 99 D CA -0.598 53.495 54.000 0.156 0.000 0.839 99 D CB 2.010 42.871 40.800 0.102 0.000 1.380 99 D HN -0.152 nan 8.370 nan 0.000 0.433 100 Y N 1.146 121.524 120.300 0.130 0.000 2.332 100 Y HA 0.533 5.080 4.550 -0.005 0.000 0.325 100 Y C -1.303 174.660 175.900 0.104 0.000 1.054 100 Y CA -0.514 57.684 58.100 0.165 0.000 1.119 100 Y CB 0.847 39.380 38.460 0.121 0.000 1.168 100 Y HN 0.256 nan 8.280 nan 0.000 0.439 101 I N 5.260 125.824 120.570 -0.010 0.000 2.509 101 I HA 0.434 4.602 4.170 -0.004 0.000 0.293 101 I C -0.334 175.774 176.117 -0.015 0.000 1.020 101 I CA -0.812 60.513 61.300 0.042 0.000 1.088 101 I CB 2.492 40.495 38.000 0.005 0.000 1.267 101 I HN 0.616 nan 8.210 nan 0.000 0.430 102 T N 1.920 116.537 114.554 0.104 0.000 2.928 102 T HA 0.522 4.870 4.350 -0.004 0.000 0.284 102 T C -0.326 174.474 174.700 0.166 0.000 1.008 102 T CA -1.050 61.117 62.100 0.112 0.000 1.057 102 T CB 1.286 70.245 68.868 0.153 0.000 1.018 102 T HN 0.394 nan 8.240 nan 0.000 0.493 103 K N 2.461 122.961 120.400 0.167 0.000 2.143 103 K HA 0.457 4.774 4.320 -0.004 0.000 0.272 103 K C -2.160 174.520 176.600 0.134 0.000 1.001 103 K CA -1.757 54.675 56.287 0.242 0.000 0.915 103 K CB 0.498 33.128 32.500 0.217 0.000 1.047 103 K HN 0.536 nan 8.250 nan 0.000 0.458 104 P HA 0.118 nan 4.420 nan 0.000 0.274 104 P C -1.054 176.302 177.300 0.094 0.000 1.231 104 P CA -0.317 62.811 63.100 0.046 0.000 0.790 104 P CB 0.377 32.046 31.700 -0.052 0.000 0.951 105 F N -1.087 118.865 119.950 0.003 0.000 2.577 105 F HA 0.512 5.037 4.527 -0.003 0.000 0.318 105 F C -0.206 175.588 175.800 -0.009 0.000 1.065 105 F CA -1.429 56.573 58.000 0.003 0.000 0.929 105 F CB 1.057 40.059 39.000 0.005 0.000 1.237 105 F HN 0.127 nan 8.300 nan 0.000 0.468 106 N N 3.518 122.294 118.700 0.126 0.000 2.411 106 N HA 0.217 4.954 4.740 -0.004 0.000 0.259 106 N C -1.790 173.824 175.510 0.173 0.000 1.103 106 N CA -1.976 51.105 53.050 0.051 0.000 0.954 106 N CB 1.404 39.916 38.487 0.042 0.000 1.085 106 N HN 0.432 nan 8.380 nan 0.000 0.485 107 P HA -0.102 nan 4.420 nan 0.000 0.220 107 P C 0.910 178.232 177.300 0.038 0.000 1.148 107 P CA 0.952 64.136 63.100 0.139 0.000 0.803 107 P CB 0.482 32.192 31.700 0.017 0.000 0.782 108 R N 0.396 120.909 120.500 0.021 0.000 2.073 108 R HA -0.057 4.281 4.340 -0.004 0.000 0.229 108 R C 2.279 178.598 176.300 0.031 0.000 1.120 108 R CA 0.960 57.063 56.100 0.006 0.000 0.967 108 R CB -1.219 29.082 30.300 0.001 0.000 0.862 108 R HN 0.360 nan 8.270 nan 0.000 0.436 109 E N 0.954 121.188 120.200 0.057 0.000 2.070 109 E HA -0.215 4.133 4.350 -0.004 0.000 0.197 109 E C 1.950 178.595 176.600 0.075 0.000 1.004 109 E CA 1.194 57.636 56.400 0.069 0.000 0.805 109 E CB -0.059 29.693 29.700 0.085 0.000 0.744 109 E HN 0.070 nan 8.360 nan 0.000 0.451 110 L N 0.826 122.098 121.223 0.081 0.000 2.012 110 L HA -0.184 4.154 4.340 -0.004 0.000 0.210 110 L C 2.561 179.476 176.870 0.075 0.000 1.073 110 L CA 2.720 57.593 54.840 0.054 0.000 0.748 110 L CB -0.932 41.112 42.059 -0.024 0.000 0.891 110 L HN 0.329 nan 8.230 nan 0.000 0.431 111 T N -2.922 111.633 114.554 0.002 0.000 2.857 111 T HA -0.090 4.257 4.350 -0.004 0.000 0.266 111 T C 1.977 176.751 174.700 0.124 0.000 1.048 111 T CA 1.529 63.658 62.100 0.048 0.000 1.139 111 T CB -0.745 68.072 68.868 -0.085 0.000 0.874 111 T HN 0.365 nan 8.240 nan 0.000 0.455 112 I N 0.903 121.520 120.570 0.079 0.000 2.286 112 I HA -0.045 4.123 4.170 -0.004 0.000 0.245 112 I C 3.113 179.288 176.117 0.096 0.000 1.104 112 I CA 1.047 62.396 61.300 0.081 0.000 1.397 112 I CB -0.264 37.769 38.000 0.054 0.000 1.072 112 I HN 0.098 nan 8.210 nan 0.000 0.417 113 R N 0.668 121.226 120.500 0.096 0.000 2.081 113 R HA -0.131 4.206 4.340 -0.004 0.000 0.235 113 R C 2.456 178.820 176.300 0.107 0.000 1.131 113 R CA 1.489 57.643 56.100 0.090 0.000 0.960 113 R CB -0.469 29.882 30.300 0.085 0.000 0.856 113 R HN 0.372 nan 8.270 nan 0.000 0.436 114 A N 1.038 123.958 122.820 0.166 0.000 1.902 114 A HA -0.206 4.112 4.320 -0.004 0.000 0.217 114 A C 2.119 179.796 177.584 0.155 0.000 1.181 114 A CA 1.454 53.603 52.037 0.186 0.000 0.623 114 A CB -0.479 18.753 19.000 0.388 0.000 0.818 114 A HN 0.240 nan 8.150 nan 0.000 0.443 115 R N -0.230 120.394 120.500 0.206 0.000 2.080 115 R HA -0.178 4.159 4.340 -0.004 0.000 0.236 115 R C 1.895 178.249 176.300 0.089 0.000 1.137 115 R CA 1.924 58.128 56.100 0.173 0.000 0.943 115 R CB -0.327 30.080 30.300 0.178 0.000 0.846 115 R HN 0.538 nan 8.270 nan 0.000 0.431 116 N N 0.709 119.454 118.700 0.076 0.000 2.120 116 N HA -0.186 4.552 4.740 -0.004 0.000 0.188 116 N C 1.640 177.169 175.510 0.031 0.000 1.024 116 N CA 1.014 54.093 53.050 0.048 0.000 0.852 116 N CB -0.377 38.138 38.487 0.046 0.000 1.003 116 N HN 0.183 nan 8.380 nan 0.000 0.424 117 L N 1.160 122.401 121.223 0.030 0.000 2.056 117 L HA 0.016 4.354 4.340 -0.004 0.000 0.207 117 L C 2.002 178.862 176.870 -0.016 0.000 1.078 117 L CA 1.232 56.076 54.840 0.007 0.000 0.749 117 L CB -0.712 41.350 42.059 0.005 0.000 0.901 117 L HN 0.091 nan 8.230 nan 0.000 0.433 118 L N -1.213 119.996 121.223 -0.024 0.000 2.083 118 L HA -0.198 4.139 4.340 -0.004 0.000 0.209 118 L C 2.466 179.312 176.870 -0.041 0.000 1.083 118 L CA 1.284 56.087 54.840 -0.062 0.000 0.752 118 L CB -0.661 41.331 42.059 -0.112 0.000 0.899 118 L HN 0.212 nan 8.230 nan 0.000 0.433 119 S N -0.657 115.037 115.700 -0.011 0.000 2.400 119 S HA -0.131 4.336 4.470 -0.004 0.000 0.232 119 S C 2.062 176.656 174.600 -0.010 0.000 1.025 119 S CA 1.002 59.200 58.200 -0.005 0.000 0.993 119 S CB -0.163 63.045 63.200 0.013 0.000 0.808 119 S HN 0.350 nan 8.310 nan 0.000 0.478 120 R N 0.901 121.395 120.500 -0.010 0.000 2.073 120 R HA -0.003 4.335 4.340 -0.004 0.000 0.229 120 R C 1.519 177.806 176.300 -0.022 0.000 1.120 120 R CA 1.285 57.378 56.100 -0.011 0.000 0.967 120 R CB -0.920 29.376 30.300 -0.007 0.000 0.862 120 R HN 0.553 nan 8.270 nan 0.000 0.436 121 T N 0.000 114.534 114.554 -0.033 0.000 3.816 121 T HA 0.000 4.348 4.350 -0.004 0.000 0.228 121 T CA 0.000 62.075 62.100 -0.042 0.000 1.349 121 T CB 0.000 68.837 68.868 -0.052 0.000 0.612 121 T HN 0.000 nan 8.240 nan 0.000 0.658