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 1vr4_1_E DATA FIRST_RESID 1 DATA SEQUENCE MIVTTTSGIQ GKEIIEYIDI VNGEAIMGAX XXXXXXXXXR DVVGGRAGSY DATA SEQUENCE ESKLKEARDI AMDEMKELAK QKGANAIVGV DVDYEVVRDG MLMVAVSGTA DATA SEQUENCE VRI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 I N 4.341 124.904 120.570 -0.012 0.000 2.533 2 I HA 0.329 4.499 4.170 -0.001 0.000 0.284 2 I C -0.483 175.628 176.117 -0.010 0.000 1.109 2 I CA -0.319 60.975 61.300 -0.010 0.000 1.412 2 I CB 0.947 38.940 38.000 -0.013 0.000 1.396 2 I HN 0.460 nan 8.210 nan 0.000 0.543 3 V N 5.408 125.318 119.914 -0.006 0.000 2.407 3 V HA 0.477 4.597 4.120 -0.001 0.000 0.291 3 V C -0.074 176.019 176.094 -0.001 0.000 1.018 3 V CA -0.375 61.922 62.300 -0.005 0.000 0.842 3 V CB 1.724 33.544 31.823 -0.004 0.000 0.996 3 V HN 0.809 nan 8.190 nan 0.000 0.426 4 T N 1.769 116.324 114.554 0.001 0.000 2.912 4 T HA 0.362 4.712 4.350 -0.001 0.000 0.299 4 T C 0.866 175.571 174.700 0.008 0.000 1.052 4 T CA 0.306 62.409 62.100 0.004 0.000 0.996 4 T CB 1.833 70.703 68.868 0.004 0.000 1.070 4 T HN 0.850 nan 8.240 nan 0.000 0.465 5 T N 0.865 115.425 114.554 0.009 0.000 3.148 5 T HA 0.216 4.566 4.350 -0.001 0.000 0.253 5 T C 0.852 175.561 174.700 0.015 0.000 1.134 5 T CA 0.096 62.203 62.100 0.012 0.000 1.051 5 T CB -0.242 68.633 68.868 0.012 0.000 0.959 5 T HN 0.477 nan 8.240 nan 0.000 0.525 6 T N 0.956 115.520 114.554 0.016 0.000 2.897 6 T HA 0.381 4.730 4.350 -0.001 0.000 0.278 6 T C 1.156 175.874 174.700 0.029 0.000 0.981 6 T CA -0.628 61.484 62.100 0.019 0.000 0.973 6 T CB 1.545 70.423 68.868 0.016 0.000 1.092 6 T HN 0.076 nan 8.240 nan 0.000 0.543 7 S N -0.063 115.658 115.700 0.035 0.000 2.527 7 S HA 0.335 4.805 4.470 -0.001 0.000 0.222 7 S C 0.713 175.356 174.600 0.071 0.000 0.985 7 S CA 0.227 58.461 58.200 0.055 0.000 0.921 7 S CB 0.025 63.254 63.200 0.048 0.000 0.772 7 S HN 0.891 nan 8.310 nan 0.000 0.529 8 G N 0.326 109.153 108.800 0.044 0.000 2.623 8 G HA2 0.492 4.452 3.960 -0.001 0.000 0.290 8 G HA3 0.492 4.452 3.960 -0.001 0.000 0.290 8 G C -1.402 173.506 174.900 0.012 0.000 1.437 8 G CA -0.834 44.286 45.100 0.034 0.000 0.798 8 G HN 0.134 nan 8.290 nan 0.000 0.488 9 I N 1.476 122.045 120.570 -0.002 0.000 2.313 9 I HA 0.194 4.364 4.170 -0.001 0.000 0.286 9 I C 0.363 176.477 176.117 -0.004 0.000 1.091 9 I CA -0.309 60.986 61.300 -0.008 0.000 1.216 9 I CB 0.925 38.912 38.000 -0.021 0.000 1.434 9 I HN 0.459 nan 8.210 nan 0.000 0.487 10 Q N 4.586 124.386 119.800 0.001 0.000 2.292 10 Q HA 0.146 4.486 4.340 -0.001 0.000 0.290 10 Q C 1.146 177.146 176.000 -0.001 0.000 1.161 10 Q CA 0.927 56.731 55.803 0.002 0.000 0.974 10 Q CB 0.393 29.133 28.738 0.004 0.000 1.136 10 Q HN 1.042 nan 8.270 nan 0.000 0.398 11 G N 2.836 111.635 108.800 -0.002 0.000 2.380 11 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.197 11 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.197 11 G C -0.194 174.701 174.900 -0.007 0.000 1.001 11 G CA -0.617 44.481 45.100 -0.003 0.000 0.668 11 G HN 0.408 nan 8.290 nan 0.000 0.483 12 K N 1.346 121.739 120.400 -0.011 0.000 2.292 12 K HA 0.459 4.778 4.320 -0.001 0.000 0.257 12 K C -0.518 176.068 176.600 -0.023 0.000 0.940 12 K CA -0.637 55.639 56.287 -0.018 0.000 0.811 12 K CB 2.255 34.740 32.500 -0.025 0.000 1.120 12 K HN 0.390 nan 8.250 nan 0.000 0.428 13 E N 2.377 122.563 120.200 -0.024 0.000 2.338 13 E HA 0.162 4.512 4.350 -0.001 0.000 0.272 13 E C -0.132 176.433 176.600 -0.058 0.000 1.029 13 E CA -0.239 56.146 56.400 -0.026 0.000 0.872 13 E CB 0.907 30.597 29.700 -0.016 0.000 1.015 13 E HN 0.336 nan 8.360 nan 0.000 0.417 14 I N 3.948 124.466 120.570 -0.086 0.000 2.396 14 I HA -0.017 4.153 4.170 -0.001 0.000 0.289 14 I C 1.223 177.258 176.117 -0.137 0.000 1.056 14 I CA 0.141 61.331 61.300 -0.185 0.000 1.365 14 I CB 0.585 38.344 38.000 -0.402 0.000 1.407 14 I HN 0.585 nan 8.210 nan 0.000 0.509 15 I N 4.438 124.935 120.570 -0.122 0.000 2.233 15 I HA -0.029 4.140 4.170 -0.001 0.000 0.243 15 I C 0.918 176.994 176.117 -0.069 0.000 1.093 15 I CA 1.194 62.451 61.300 -0.072 0.000 1.380 15 I CB 0.049 38.016 38.000 -0.056 0.000 1.067 15 I HN 0.594 nan 8.210 nan 0.000 0.413 16 E N -0.755 119.371 120.200 -0.124 0.000 2.335 16 E HA 0.242 4.592 4.350 -0.001 0.000 0.280 16 E C -1.601 174.899 176.600 -0.167 0.000 0.918 16 E CA -0.646 55.712 56.400 -0.070 0.000 0.765 16 E CB 1.594 31.285 29.700 -0.015 0.000 1.218 16 E HN -0.011 nan 8.360 nan 0.000 0.425 17 Y N 4.719 125.018 120.300 -0.002 0.000 2.585 17 Y HA 0.079 4.628 4.550 -0.001 0.000 0.354 17 Y C 1.299 177.197 175.900 -0.003 0.000 1.024 17 Y CA -0.332 57.766 58.100 -0.003 0.000 1.321 17 Y CB 0.253 38.711 38.460 -0.003 0.000 1.151 17 Y HN 0.566 nan 8.280 nan 0.000 0.525 18 I N 1.028 121.646 120.570 0.080 0.000 2.162 18 I HA -0.098 4.072 4.170 -0.001 0.000 0.238 18 I C 0.707 176.858 176.117 0.058 0.000 1.076 18 I CA 1.539 62.870 61.300 0.051 0.000 1.353 18 I CB -0.229 37.780 38.000 0.016 0.000 1.063 18 I HN 0.541 nan 8.210 nan 0.000 0.408 19 D N -1.600 118.835 120.400 0.059 0.000 2.742 19 D HA 0.349 4.989 4.640 -0.001 0.000 0.262 19 D C -1.051 175.276 176.300 0.045 0.000 1.240 19 D CA -0.515 53.513 54.000 0.046 0.000 0.752 19 D CB 1.508 42.324 40.800 0.026 0.000 1.290 19 D HN -0.160 nan 8.370 nan 0.000 0.420 20 I N 1.415 122.004 120.570 0.032 0.000 2.395 20 I HA 0.359 4.528 4.170 -0.001 0.000 0.289 20 I C 0.306 176.430 176.117 0.013 0.000 1.023 20 I CA -0.594 60.720 61.300 0.024 0.000 1.350 20 I CB 1.094 39.104 38.000 0.016 0.000 1.409 20 I HN 0.166 nan 8.210 nan 0.000 0.507 21 V N 2.729 122.649 119.914 0.009 0.000 2.914 21 V HA 0.687 4.807 4.120 -0.001 0.000 0.314 21 V C -0.829 175.262 176.094 -0.005 0.000 1.084 21 V CA -0.742 61.559 62.300 0.002 0.000 0.963 21 V CB 2.020 33.845 31.823 0.002 0.000 1.025 21 V HN 0.790 nan 8.190 nan 0.000 0.432 22 N N 0.336 119.031 118.700 -0.009 0.000 2.416 22 N HA 0.877 5.617 4.740 -0.001 0.000 0.276 22 N C -0.483 175.015 175.510 -0.019 0.000 1.261 22 N CA -0.190 52.850 53.050 -0.017 0.000 0.790 22 N CB 2.405 40.881 38.487 -0.017 0.000 1.554 22 N HN 1.293 nan 8.380 nan 0.000 0.481 23 G N -0.166 108.617 108.800 -0.027 0.000 2.696 23 G HA2 0.655 4.615 3.960 -0.001 0.000 0.295 23 G HA3 0.655 4.615 3.960 -0.001 0.000 0.295 23 G C -1.656 173.222 174.900 -0.037 0.000 1.398 23 G CA -0.527 44.557 45.100 -0.027 0.000 0.920 23 G HN 0.471 nan 8.290 nan 0.000 0.492 24 E N -0.570 119.611 120.200 -0.031 0.000 2.331 24 E HA 0.706 5.055 4.350 -0.001 0.000 0.275 24 E C -0.589 175.996 176.600 -0.024 0.000 0.895 24 E CA -0.833 55.546 56.400 -0.035 0.000 0.753 24 E CB 2.407 32.090 29.700 -0.029 0.000 1.216 24 E HN 0.837 nan 8.360 nan 0.000 0.434 25 A N 2.697 125.502 122.820 -0.025 0.000 2.343 25 A HA 0.663 4.983 4.320 -0.001 0.000 0.308 25 A C -0.821 176.761 177.584 -0.003 0.000 1.092 25 A CA -0.726 51.305 52.037 -0.010 0.000 0.751 25 A CB 0.483 19.480 19.000 -0.005 0.000 1.203 25 A HN 0.647 nan 8.150 nan 0.000 0.452 26 I N 3.789 124.360 120.570 0.003 0.000 2.297 26 I HA 0.187 4.357 4.170 -0.001 0.000 0.291 26 I C 0.547 176.673 176.117 0.015 0.000 1.033 26 I CA -0.035 61.271 61.300 0.009 0.000 1.253 26 I CB 1.029 39.033 38.000 0.007 0.000 1.396 26 I HN 0.671 nan 8.210 nan 0.000 0.476 27 M N 3.483 123.097 119.600 0.023 0.000 2.114 27 M HA 0.279 4.758 4.480 -0.001 0.000 0.293 27 M C 0.814 177.126 176.300 0.020 0.000 1.201 27 M CA -0.018 55.297 55.300 0.025 0.000 1.107 27 M CB 0.992 33.614 32.600 0.036 0.000 1.405 27 M HN 0.667 nan 8.290 nan 0.000 0.486 28 G N 0.776 109.587 108.800 0.018 0.000 2.432 28 G HA2 0.465 4.425 3.960 -0.001 0.000 0.257 28 G HA3 0.465 4.425 3.960 -0.001 0.000 0.257 28 G C -0.142 174.766 174.900 0.014 0.000 1.238 28 G CA -0.393 44.715 45.100 0.014 0.000 0.838 28 G HN 0.904 nan 8.290 nan 0.000 0.547 41 D N 1.440 121.836 120.400 -0.007 0.000 2.347 41 D HA 0.221 4.860 4.640 -0.001 0.000 0.235 41 D C -0.415 175.879 176.300 -0.010 0.000 1.149 41 D CA 0.046 54.042 54.000 -0.007 0.000 0.850 41 D CB 1.745 42.541 40.800 -0.006 0.000 1.061 41 D HN 0.007 nan 8.370 nan 0.000 0.487 42 V N 3.129 123.037 119.914 -0.011 0.000 2.459 42 V HA 0.443 4.563 4.120 -0.001 0.000 0.295 42 V C 0.345 176.431 176.094 -0.014 0.000 1.029 42 V CA -0.777 61.514 62.300 -0.014 0.000 0.874 42 V CB 2.059 33.873 31.823 -0.015 0.000 0.985 42 V HN 0.196 nan 8.190 nan 0.000 0.438 43 V N 3.014 122.918 119.914 -0.017 0.000 2.638 43 V HA 0.710 4.830 4.120 -0.001 0.000 0.306 43 V C 0.665 176.746 176.094 -0.021 0.000 1.052 43 V CA -0.356 61.935 62.300 -0.016 0.000 0.885 43 V CB 2.209 34.024 31.823 -0.013 0.000 0.999 43 V HN 1.019 nan 8.190 nan 0.000 0.424 44 G N 2.507 111.295 108.800 -0.020 0.000 2.483 44 G HA2 0.409 4.368 3.960 -0.001 0.000 0.248 44 G HA3 0.409 4.368 3.960 -0.001 0.000 0.248 44 G C 1.150 176.034 174.900 -0.026 0.000 1.248 44 G CA 0.241 45.326 45.100 -0.025 0.000 0.838 44 G HN 1.113 nan 8.290 nan 0.000 0.566 45 G N 0.422 109.202 108.800 -0.034 0.000 2.499 45 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.221 45 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.221 45 G C 1.399 176.282 174.900 -0.027 0.000 1.109 45 G CA 0.297 45.377 45.100 -0.033 0.000 0.749 45 G HN 0.578 nan 8.290 nan 0.000 0.568 46 R N -0.057 120.426 120.500 -0.029 0.000 2.546 46 R HA 0.398 4.738 4.340 -0.001 0.000 0.320 46 R C 0.505 176.799 176.300 -0.011 0.000 1.021 46 R CA -0.090 55.993 56.100 -0.028 0.000 1.088 46 R CB 0.789 31.058 30.300 -0.053 0.000 1.278 46 R HN 0.228 nan 8.270 nan 0.000 0.557 47 A N 0.540 123.356 122.820 -0.008 0.000 2.454 47 A HA 0.450 4.770 4.320 -0.001 0.000 0.260 47 A C 1.243 178.832 177.584 0.008 0.000 1.106 47 A CA 0.671 52.708 52.037 -0.000 0.000 0.780 47 A CB -0.012 18.985 19.000 -0.004 0.000 1.044 47 A HN 0.512 nan 8.150 nan 0.000 0.498 48 G N 1.605 110.415 108.800 0.016 0.000 2.155 48 G HA2 -0.106 3.854 3.960 -0.001 0.000 0.257 48 G HA3 -0.106 3.854 3.960 -0.001 0.000 0.257 48 G C 0.357 175.277 174.900 0.034 0.000 0.983 48 G CA 1.127 46.241 45.100 0.023 0.000 0.676 48 G HN 2.344 nan 8.290 nan 0.000 0.528 49 S N -2.306 113.420 115.700 0.042 0.000 2.607 49 S HA 0.636 5.105 4.470 -0.001 0.000 0.273 49 S C 0.215 174.877 174.600 0.103 0.000 1.148 49 S CA -0.029 58.212 58.200 0.069 0.000 0.833 49 S CB 1.602 64.833 63.200 0.051 0.000 1.130 49 S HN 0.886 nan 8.310 nan 0.000 0.470 50 Y N 1.548 121.850 120.300 0.003 0.000 2.243 50 Y HA 0.300 4.850 4.550 -0.001 0.000 0.293 50 Y C 0.623 176.526 175.900 0.004 0.000 1.124 50 Y CA 1.341 59.443 58.100 0.003 0.000 1.159 50 Y CB -0.049 38.413 38.460 0.003 0.000 1.008 50 Y HN 0.822 nan 8.280 nan 0.000 0.527 51 E N -0.602 119.568 120.200 -0.051 0.000 2.235 51 E HA 0.306 4.655 4.350 -0.001 0.000 0.265 51 E C -0.547 176.020 176.600 -0.054 0.000 0.940 51 E CA -0.607 55.717 56.400 -0.127 0.000 0.819 51 E CB 1.456 31.125 29.700 -0.051 0.000 1.206 51 E HN 0.091 nan 8.360 nan 0.000 0.409 52 S N 0.974 116.638 115.700 -0.060 0.000 2.568 52 S HA -0.002 4.467 4.470 -0.001 0.000 0.282 52 S C 0.805 175.401 174.600 -0.007 0.000 1.338 52 S CA -0.177 58.005 58.200 -0.031 0.000 1.045 52 S CB 0.725 63.907 63.200 -0.029 0.000 0.873 52 S HN 0.495 nan 8.310 nan 0.000 0.516 53 K N 2.623 123.022 120.400 -0.002 0.000 2.113 53 K HA 0.022 4.341 4.320 -0.001 0.000 0.208 53 K C 1.434 178.045 176.600 0.018 0.000 1.047 53 K CA 1.767 58.059 56.287 0.008 0.000 0.928 53 K CB -0.378 32.124 32.500 0.003 0.000 0.716 53 K HN 0.702 nan 8.250 nan 0.000 0.446 54 L N 0.421 121.658 121.223 0.023 0.000 2.591 54 L HA 0.074 4.413 4.340 -0.001 0.000 0.228 54 L C 2.068 178.969 176.870 0.052 0.000 1.133 54 L CA 0.164 55.035 54.840 0.051 0.000 0.880 54 L CB -0.292 41.819 42.059 0.086 0.000 1.033 54 L HN 0.107 nan 8.230 nan 0.000 0.450 55 K N 1.357 121.774 120.400 0.029 0.000 2.063 55 K HA -0.235 4.085 4.320 -0.001 0.000 0.208 55 K C 1.763 178.377 176.600 0.024 0.000 1.048 55 K CA 1.601 57.902 56.287 0.022 0.000 0.928 55 K CB 0.144 32.647 32.500 0.005 0.000 0.713 55 K HN 0.372 nan 8.250 nan 0.000 0.442 56 E N -0.231 119.984 120.200 0.025 0.000 2.038 56 E HA -0.211 4.138 4.350 -0.001 0.000 0.195 56 E C 1.891 178.504 176.600 0.022 0.000 1.000 56 E CA 1.325 57.739 56.400 0.023 0.000 0.803 56 E CB -0.134 29.580 29.700 0.023 0.000 0.750 56 E HN 0.408 nan 8.360 nan 0.000 0.448 57 A N 1.091 123.928 122.820 0.028 0.000 1.873 57 A HA -0.264 4.055 4.320 -0.001 0.000 0.218 57 A C 2.139 179.733 177.584 0.017 0.000 1.193 57 A CA 1.972 54.025 52.037 0.027 0.000 0.629 57 A CB -0.615 18.413 19.000 0.046 0.000 0.826 57 A HN 0.170 nan 8.150 nan 0.000 0.447 58 R N -0.714 119.803 120.500 0.029 0.000 2.081 58 R HA -0.137 4.203 4.340 -0.001 0.000 0.235 58 R C 1.783 178.084 176.300 0.001 0.000 1.131 58 R CA 1.719 57.827 56.100 0.014 0.000 0.960 58 R CB -0.264 30.061 30.300 0.043 0.000 0.856 58 R HN 0.563 nan 8.270 nan 0.000 0.436 59 D N -0.017 120.388 120.400 0.009 0.000 2.149 59 D HA -0.107 4.532 4.640 -0.001 0.000 0.201 59 D C 1.895 178.196 176.300 0.001 0.000 0.972 59 D CA 1.125 55.128 54.000 0.005 0.000 0.835 59 D CB 0.069 40.875 40.800 0.010 0.000 0.966 59 D HN 0.270 nan 8.370 nan 0.000 0.476 60 I N 1.389 121.961 120.570 0.002 0.000 2.208 60 I HA -0.292 3.878 4.170 -0.001 0.000 0.245 60 I C 2.590 178.702 176.117 -0.008 0.000 1.097 60 I CA 1.178 62.478 61.300 -0.001 0.000 1.363 60 I CB -0.147 37.855 38.000 0.002 0.000 1.051 60 I HN -0.075 nan 8.210 nan 0.000 0.413 61 A N 0.339 123.150 122.820 -0.015 0.000 1.877 61 A HA -0.198 4.122 4.320 -0.001 0.000 0.216 61 A C 2.376 179.945 177.584 -0.025 0.000 1.186 61 A CA 1.545 53.566 52.037 -0.028 0.000 0.620 61 A CB -0.510 18.460 19.000 -0.050 0.000 0.822 61 A HN 0.331 nan 8.150 nan 0.000 0.443 62 M N -0.642 118.945 119.600 -0.021 0.000 2.254 62 M HA -0.114 4.366 4.480 -0.001 0.000 0.265 62 M C 1.319 177.612 176.300 -0.011 0.000 1.066 62 M CA 1.276 56.566 55.300 -0.017 0.000 1.123 62 M CB -0.662 31.930 32.600 -0.013 0.000 1.388 62 M HN 0.330 nan 8.290 nan 0.000 0.425 63 D N 0.487 120.882 120.400 -0.008 0.000 2.097 63 D HA -0.167 4.473 4.640 -0.001 0.000 0.195 63 D C 1.783 178.079 176.300 -0.006 0.000 0.989 63 D CA 1.222 55.219 54.000 -0.005 0.000 0.827 63 D CB -0.243 40.556 40.800 -0.002 0.000 0.966 63 D HN 0.425 nan 8.370 nan 0.000 0.456 64 E N 0.034 120.229 120.200 -0.008 0.000 2.038 64 E HA -0.188 4.161 4.350 -0.001 0.000 0.195 64 E C 2.116 178.710 176.600 -0.009 0.000 1.000 64 E CA 0.826 57.221 56.400 -0.008 0.000 0.803 64 E CB -0.090 29.603 29.700 -0.011 0.000 0.750 64 E HN 0.158 nan 8.360 nan 0.000 0.448 65 M N 0.483 120.076 119.600 -0.012 0.000 2.080 65 M HA -0.234 4.246 4.480 -0.001 0.000 0.260 65 M C 1.976 178.271 176.300 -0.008 0.000 1.068 65 M CA 1.706 56.999 55.300 -0.011 0.000 1.109 65 M CB -0.023 32.568 32.600 -0.016 0.000 1.342 65 M HN -0.042 nan 8.290 nan 0.000 0.405 66 K N -0.259 120.137 120.400 -0.008 0.000 2.063 66 K HA -0.194 4.125 4.320 -0.001 0.000 0.208 66 K C 1.800 178.397 176.600 -0.005 0.000 1.048 66 K CA 1.533 57.816 56.287 -0.006 0.000 0.928 66 K CB -0.179 32.318 32.500 -0.006 0.000 0.713 66 K HN 0.274 nan 8.250 nan 0.000 0.442 67 E N 0.950 121.147 120.200 -0.005 0.000 2.110 67 E HA -0.150 4.200 4.350 -0.001 0.000 0.193 67 E C 1.819 178.417 176.600 -0.004 0.000 0.988 67 E CA 0.651 57.048 56.400 -0.004 0.000 0.804 67 E CB -0.253 29.445 29.700 -0.003 0.000 0.745 67 E HN 0.102 nan 8.360 nan 0.000 0.458 68 L N 0.383 121.604 121.223 -0.004 0.000 2.027 68 L HA -0.058 4.281 4.340 -0.001 0.000 0.206 68 L C 2.046 178.915 176.870 -0.003 0.000 1.074 68 L CA 2.052 56.890 54.840 -0.003 0.000 0.745 68 L CB -0.905 41.152 42.059 -0.003 0.000 0.898 68 L HN 0.092 nan 8.230 nan 0.000 0.433 69 A N -0.104 122.714 122.820 -0.003 0.000 1.908 69 A HA -0.315 4.005 4.320 -0.001 0.000 0.218 69 A C 2.387 179.967 177.584 -0.006 0.000 1.181 69 A CA 2.224 54.258 52.037 -0.004 0.000 0.627 69 A CB -0.711 18.286 19.000 -0.005 0.000 0.818 69 A HN 0.565 nan 8.150 nan 0.000 0.445 70 K N -0.394 120.003 120.400 -0.006 0.000 2.097 70 K HA -0.202 4.117 4.320 -0.001 0.000 0.206 70 K C 2.115 178.712 176.600 -0.005 0.000 1.049 70 K CA 1.892 58.175 56.287 -0.006 0.000 0.933 70 K CB -0.313 32.184 32.500 -0.005 0.000 0.717 70 K HN 0.508 nan 8.250 nan 0.000 0.442 71 Q N 0.418 120.215 119.800 -0.003 0.000 2.135 71 Q HA -0.106 4.233 4.340 -0.001 0.000 0.204 71 Q C 1.018 177.017 176.000 -0.002 0.000 0.981 71 Q CA 1.799 57.601 55.803 -0.002 0.000 0.856 71 Q CB 0.157 28.894 28.738 -0.002 0.000 0.902 71 Q HN 0.315 nan 8.270 nan 0.000 0.425 72 K N -1.358 119.041 120.400 -0.002 0.000 2.458 72 K HA 0.147 4.467 4.320 -0.001 0.000 0.194 72 K C 0.513 177.111 176.600 -0.003 0.000 1.024 72 K CA 0.464 56.750 56.287 -0.001 0.000 1.108 72 K CB 0.666 33.167 32.500 0.002 0.000 0.846 72 K HN 0.325 nan 8.250 nan 0.000 0.518 73 G N 1.258 110.055 108.800 -0.006 0.000 2.160 73 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.244 73 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.244 73 G C 0.092 174.984 174.900 -0.014 0.000 1.022 73 G CA 0.085 45.180 45.100 -0.009 0.000 0.741 73 G HN 0.444 nan 8.290 nan 0.000 0.508 74 A N -0.032 122.780 122.820 -0.014 0.000 2.340 74 A HA 0.662 4.982 4.320 -0.001 0.000 0.268 74 A C 1.044 178.615 177.584 -0.022 0.000 1.100 74 A CA 0.397 52.421 52.037 -0.022 0.000 0.803 74 A CB 0.411 19.400 19.000 -0.019 0.000 1.043 74 A HN 1.011 nan 8.150 nan 0.000 0.488 75 N N 0.119 118.801 118.700 -0.030 0.000 2.187 75 N HA 0.449 5.189 4.740 -0.001 0.000 0.212 75 N C -0.331 175.162 175.510 -0.028 0.000 1.152 75 N CA 0.554 53.588 53.050 -0.026 0.000 0.872 75 N CB 0.627 39.099 38.487 -0.025 0.000 1.025 75 N HN 0.845 nan 8.380 nan 0.000 0.514 76 A N 0.108 122.908 122.820 -0.033 0.000 2.612 76 A HA 0.735 5.054 4.320 -0.001 0.000 0.293 76 A C -1.807 175.759 177.584 -0.029 0.000 1.075 76 A CA -0.768 51.249 52.037 -0.033 0.000 0.680 76 A CB 1.024 19.997 19.000 -0.045 0.000 1.279 76 A HN 0.123 nan 8.150 nan 0.000 0.411 77 I N 1.641 122.199 120.570 -0.019 0.000 2.500 77 I HA 0.511 4.681 4.170 -0.001 0.000 0.286 77 I C -0.286 175.830 176.117 -0.001 0.000 1.063 77 I CA -0.954 60.341 61.300 -0.008 0.000 1.062 77 I CB 1.937 39.935 38.000 -0.004 0.000 1.223 77 I HN 0.662 nan 8.210 nan 0.000 0.435 78 V N 1.557 121.478 119.914 0.012 0.000 3.096 78 V HA 0.906 5.026 4.120 -0.001 0.000 0.319 78 V C 0.950 177.066 176.094 0.037 0.000 1.103 78 V CA -0.186 62.129 62.300 0.025 0.000 1.016 78 V CB 1.328 33.172 31.823 0.035 0.000 1.090 78 V HN 1.041 nan 8.190 nan 0.000 0.449 79 G N 0.605 109.427 108.800 0.036 0.000 2.341 79 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.292 79 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.292 79 G C 0.138 175.050 174.900 0.019 0.000 1.021 79 G CA 0.603 45.722 45.100 0.032 0.000 0.905 79 G HN 2.171 nan 8.290 nan 0.000 0.508 80 V N -1.728 118.193 119.914 0.012 0.000 2.686 80 V HA 0.720 4.839 4.120 -0.001 0.000 0.295 80 V C 0.065 176.158 176.094 -0.002 0.000 1.055 80 V CA -0.078 62.223 62.300 0.002 0.000 1.050 80 V CB 1.941 33.762 31.823 -0.004 0.000 0.984 80 V HN 0.365 nan 8.190 nan 0.000 0.482 81 D N 3.095 123.488 120.400 -0.013 0.000 2.575 81 D HA 0.643 5.282 4.640 -0.001 0.000 0.236 81 D C -1.170 175.101 176.300 -0.048 0.000 1.075 81 D CA -0.363 53.627 54.000 -0.018 0.000 0.860 81 D CB 2.408 43.200 40.800 -0.013 0.000 1.475 81 D HN 0.606 nan 8.370 nan 0.000 0.474 82 V N 3.230 123.108 119.914 -0.060 0.000 2.448 82 V HA 0.435 4.555 4.120 -0.001 0.000 0.295 82 V C -0.405 175.569 176.094 -0.200 0.000 1.025 82 V CA -0.779 61.423 62.300 -0.162 0.000 0.859 82 V CB 1.677 33.402 31.823 -0.164 0.000 0.988 82 V HN 0.547 nan 8.190 nan 0.000 0.431 83 D N 2.843 123.073 120.400 -0.284 0.000 2.252 83 D HA 0.534 5.173 4.640 -0.001 0.000 0.245 83 D C -1.432 174.623 176.300 -0.409 0.000 1.009 83 D CA -0.167 53.713 54.000 -0.201 0.000 0.870 83 D CB 2.634 43.378 40.800 -0.093 0.000 1.251 83 D HN 0.449 nan 8.370 nan 0.000 0.460 84 Y N 0.579 120.879 120.300 -0.001 0.000 2.361 84 Y HA 0.379 4.930 4.550 0.000 0.000 0.337 84 Y C -0.049 175.850 175.900 -0.001 0.000 0.965 84 Y CA -0.789 57.310 58.100 -0.001 0.000 1.091 84 Y CB 2.121 40.580 38.460 -0.002 0.000 1.182 84 Y HN 0.168 nan 8.280 nan 0.000 0.450 85 E N 1.327 121.604 120.200 0.128 0.000 2.292 85 E HA 0.535 4.885 4.350 -0.001 0.000 0.272 85 E C -1.642 174.998 176.600 0.067 0.000 0.881 85 E CA -0.712 55.736 56.400 0.079 0.000 0.754 85 E CB 2.157 31.882 29.700 0.040 0.000 1.201 85 E HN 0.377 nan 8.360 nan 0.000 0.425 86 V N 4.811 124.757 119.914 0.053 0.000 2.470 86 V HA 0.148 4.268 4.120 -0.001 0.000 0.276 86 V C 0.585 176.695 176.094 0.027 0.000 1.040 86 V CA 0.139 62.462 62.300 0.037 0.000 1.008 86 V CB 0.976 32.816 31.823 0.028 0.000 0.990 86 V HN 0.690 nan 8.190 nan 0.000 0.477 87 V N 5.605 125.532 119.914 0.023 0.000 3.405 87 V HA 0.248 4.367 4.120 -0.001 0.000 0.211 87 V C 1.281 177.382 176.094 0.012 0.000 1.151 87 V CA 0.323 62.633 62.300 0.017 0.000 1.323 87 V CB 0.304 32.136 31.823 0.015 0.000 1.357 87 V HN 0.788 nan 8.190 nan 0.000 0.506 88 R N 0.383 120.890 120.500 0.011 0.000 2.562 88 R HA 0.203 4.543 4.340 -0.001 0.000 0.217 88 R C -0.270 176.035 176.300 0.009 0.000 1.234 88 R CA -0.432 55.673 56.100 0.009 0.000 1.027 88 R CB -0.183 30.121 30.300 0.008 0.000 1.525 88 R HN 0.334 nan 8.270 nan 0.000 0.527 89 D N 0.547 120.951 120.400 0.008 0.000 2.641 89 D HA 0.080 4.720 4.640 -0.001 0.000 0.241 89 D C 0.707 177.012 176.300 0.009 0.000 1.182 89 D CA 1.567 55.572 54.000 0.007 0.000 1.329 89 D CB -0.484 40.320 40.800 0.006 0.000 1.139 89 D HN 0.742 nan 8.370 nan 0.000 0.492 90 G N 1.720 110.526 108.800 0.010 0.000 2.241 90 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.244 90 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.244 90 G C 0.583 175.492 174.900 0.015 0.000 0.998 90 G CA -0.179 44.928 45.100 0.011 0.000 0.621 90 G HN 0.430 nan 8.290 nan 0.000 0.519 91 M N 0.680 120.289 119.600 0.016 0.000 2.260 91 M HA 0.387 4.867 4.480 -0.001 0.000 0.348 91 M C 0.433 176.750 176.300 0.027 0.000 1.342 91 M CA 0.290 55.601 55.300 0.019 0.000 1.040 91 M CB 0.492 33.101 32.600 0.016 0.000 1.810 91 M HN 0.205 nan 8.290 nan 0.000 0.453 92 L N 5.038 126.282 121.223 0.035 0.000 2.265 92 L HA 0.408 4.748 4.340 -0.001 0.000 0.288 92 L C -0.192 176.709 176.870 0.052 0.000 1.058 92 L CA 0.376 55.250 54.840 0.056 0.000 0.809 92 L CB 0.874 42.976 42.059 0.072 0.000 1.179 92 L HN 0.675 nan 8.230 nan 0.000 0.429 93 M N 4.893 124.523 119.600 0.050 0.000 2.238 93 M HA 0.539 5.019 4.480 -0.001 0.000 0.350 93 M C -1.466 174.839 176.300 0.008 0.000 1.138 93 M CA -0.621 54.692 55.300 0.022 0.000 1.040 93 M CB 1.302 33.905 32.600 0.005 0.000 1.639 93 M HN 0.273 nan 8.290 nan 0.000 0.451 94 V N 4.542 124.432 119.914 -0.040 0.000 2.417 94 V HA 0.800 4.919 4.120 -0.001 0.000 0.291 94 V C -0.240 175.755 176.094 -0.165 0.000 1.024 94 V CA -0.697 61.494 62.300 -0.182 0.000 0.861 94 V CB 1.049 32.783 31.823 -0.149 0.000 0.985 94 V HN 0.939 nan 8.190 nan 0.000 0.436 95 A N 4.716 127.406 122.820 -0.216 0.000 2.343 95 A HA 0.902 5.221 4.320 -0.001 0.000 0.316 95 A C -1.005 176.486 177.584 -0.155 0.000 1.104 95 A CA -0.557 51.397 52.037 -0.139 0.000 0.768 95 A CB 1.797 20.738 19.000 -0.098 0.000 1.213 95 A HN 0.639 nan 8.150 nan 0.000 0.456 96 V N 2.136 121.988 119.914 -0.104 0.000 2.604 96 V HA 0.767 4.887 4.120 -0.001 0.000 0.305 96 V C 0.107 176.168 176.094 -0.054 0.000 1.043 96 V CA -0.136 62.111 62.300 -0.087 0.000 0.888 96 V CB 1.894 33.672 31.823 -0.075 0.000 0.995 96 V HN 1.224 nan 8.190 nan 0.000 0.429 97 S N 2.625 118.300 115.700 -0.042 0.000 2.595 97 S HA 1.018 5.488 4.470 -0.001 0.000 0.281 97 S C -0.413 174.180 174.600 -0.012 0.000 1.117 97 S CA -0.136 58.049 58.200 -0.024 0.000 0.873 97 S CB 2.386 65.573 63.200 -0.022 0.000 1.108 97 S HN 1.546 nan 8.310 nan 0.000 0.477 98 G N 0.098 108.897 108.800 -0.002 0.000 2.523 98 G HA2 0.535 4.494 3.960 -0.001 0.000 0.291 98 G HA3 0.535 4.494 3.960 -0.001 0.000 0.291 98 G C -1.562 173.352 174.900 0.023 0.000 1.450 98 G CA -0.664 44.442 45.100 0.010 0.000 0.790 98 G HN 0.781 nan 8.290 nan 0.000 0.496 99 T N 1.145 115.724 114.554 0.042 0.000 2.756 99 T HA 0.629 4.979 4.350 -0.001 0.000 0.290 99 T C 0.568 175.299 174.700 0.051 0.000 0.985 99 T CA 0.298 62.439 62.100 0.069 0.000 0.955 99 T CB 1.166 70.114 68.868 0.133 0.000 0.930 99 T HN 1.117 nan 8.240 nan 0.000 0.451 100 A N 3.467 126.308 122.820 0.035 0.000 2.450 100 A HA 0.600 4.919 4.320 -0.001 0.000 0.255 100 A C 0.450 178.029 177.584 -0.008 0.000 1.096 100 A CA -0.453 51.589 52.037 0.009 0.000 0.778 100 A CB -0.120 18.884 19.000 0.007 0.000 1.031 100 A HN 0.953 nan 8.150 nan 0.000 0.494 101 V N 0.432 120.313 119.914 -0.055 0.000 3.007 101 V HA 0.877 4.996 4.120 -0.001 0.000 0.311 101 V C -0.509 175.522 176.094 -0.104 0.000 1.120 101 V CA -1.251 60.971 62.300 -0.129 0.000 0.980 101 V CB 1.822 33.491 31.823 -0.257 0.000 1.033 101 V HN 0.913 nan 8.190 nan 0.000 0.429 102 R N 2.422 122.852 120.500 -0.118 0.000 2.265 102 R HA 0.822 5.161 4.340 -0.001 0.000 0.319 102 R C -0.408 175.828 176.300 -0.107 0.000 1.006 102 R CA -0.209 55.838 56.100 -0.087 0.000 0.880 102 R CB 0.787 31.050 30.300 -0.062 0.000 1.077 102 R HN 0.965 nan 8.270 nan 0.000 0.454 103 I N 0.000 120.522 120.570 -0.080 0.000 2.984 103 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 103 I CA 0.000 61.257 61.300 -0.071 0.000 1.566 103 I CB 0.000 37.959 38.000 -0.069 0.000 1.214 103 I HN 0.000 nan 8.210 nan 0.000 0.494