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 2ii9_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLSIGRTCWA IAEGYIPPXX XXXXXXXXXX ETVCILNAGD EDAHVEITIY DATA SEQUENCE YSDKEPVGPY RLTVPARRTK HVRFNDLNDP APIPHDTDFA SVIQSNVPIV DATA SEQUENCE VQHT 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.605 174.600 0.009 0.000 1.055 1 S CA 0.000 58.204 58.200 0.007 0.000 1.107 1 S CB 0.000 63.203 63.200 0.006 0.000 0.593 2 L N 3.177 124.406 121.223 0.010 0.000 2.456 2 L HA 0.532 4.873 4.340 0.001 0.000 0.277 2 L C 0.080 176.960 176.870 0.017 0.000 1.124 2 L CA 0.866 55.714 54.840 0.013 0.000 0.880 2 L CB 0.449 42.516 42.059 0.013 0.000 1.192 2 L HN 0.546 nan 8.230 nan 0.000 0.463 3 S N 6.322 122.034 115.700 0.020 0.000 2.474 3 S HA 0.697 5.168 4.470 0.001 0.000 0.321 3 S C -0.657 173.964 174.600 0.035 0.000 1.080 3 S CA -0.609 57.606 58.200 0.026 0.000 1.106 3 S CB 0.314 63.527 63.200 0.022 0.000 0.984 3 S HN 0.595 nan 8.310 nan 0.000 0.464 4 I N 4.288 124.887 120.570 0.049 0.000 2.752 4 I HA 0.695 4.866 4.170 0.001 0.000 0.295 4 I C 0.095 176.280 176.117 0.113 0.000 1.219 4 I CA 0.322 61.663 61.300 0.068 0.000 1.030 4 I CB 1.598 39.633 38.000 0.058 0.000 1.259 4 I HN 0.928 nan 8.210 nan 0.000 0.423 5 G N 6.541 115.432 108.800 0.152 0.000 2.428 5 G HA2 -0.020 3.941 3.960 0.001 0.000 0.202 5 G HA3 -0.020 3.941 3.960 0.001 0.000 0.202 5 G C -1.365 173.645 174.900 0.183 0.000 1.247 5 G CA -0.296 44.977 45.100 0.289 0.000 1.020 5 G HN 0.907 nan 8.290 nan 0.000 0.529 6 R N -2.405 118.235 120.500 0.233 0.000 2.795 6 R HA 0.755 5.096 4.340 0.001 0.000 0.268 6 R C 0.791 177.156 176.300 0.107 0.000 1.041 6 R CA -0.099 56.003 56.100 0.004 0.000 0.927 6 R CB 0.881 30.990 30.300 -0.319 0.000 1.235 6 R HN 1.030 nan 8.270 nan 0.000 0.463 7 T N -3.265 111.295 114.554 0.011 0.000 3.107 7 T HA 0.248 4.599 4.350 0.001 0.000 0.249 7 T C 0.385 175.124 174.700 0.064 0.000 1.096 7 T CA -0.057 62.087 62.100 0.074 0.000 1.012 7 T CB -0.240 68.651 68.868 0.040 0.000 0.977 7 T HN 0.422 nan 8.240 nan 0.000 0.527 8 C N 1.138 120.382 119.300 -0.092 0.000 2.481 8 C HA 0.707 5.167 4.460 0.001 0.000 0.324 8 C C -1.580 173.253 174.990 -0.263 0.000 1.170 8 C CA -1.387 57.593 59.018 -0.062 0.000 1.361 8 C CB 0.437 28.130 27.740 -0.078 0.000 1.977 8 C HN 0.683 nan 8.230 nan 0.000 0.459 9 W N 2.086 123.403 121.300 0.027 0.000 2.883 9 W HA 0.671 5.332 4.660 0.002 0.000 0.335 9 W C -0.228 176.303 176.519 0.020 0.000 1.083 9 W CA -0.234 57.123 57.345 0.021 0.000 1.233 9 W CB 1.572 31.047 29.460 0.025 0.000 1.412 9 W HN 0.845 nan 8.180 nan 0.000 0.490 10 A N 3.578 126.524 122.820 0.211 0.000 2.342 10 A HA 0.908 5.229 4.320 0.001 0.000 0.323 10 A C -1.280 176.360 177.584 0.093 0.000 1.125 10 A CA -0.735 51.369 52.037 0.112 0.000 0.785 10 A CB 0.778 19.787 19.000 0.014 0.000 1.221 10 A HN 0.629 nan 8.150 nan 0.000 0.463 11 I N 2.395 122.984 120.570 0.031 0.000 2.420 11 I HA 0.336 4.507 4.170 0.001 0.000 0.282 11 I C 1.095 177.133 176.117 -0.132 0.000 1.019 11 I CA -0.385 60.872 61.300 -0.072 0.000 1.130 11 I CB 1.988 39.882 38.000 -0.178 0.000 1.262 11 I HN 0.777 nan 8.210 nan 0.000 0.454 12 A N 4.273 127.024 122.820 -0.115 0.000 2.167 12 A HA 0.010 4.331 4.320 0.001 0.000 0.214 12 A C 0.876 178.364 177.584 -0.161 0.000 1.151 12 A CA 0.912 52.877 52.037 -0.120 0.000 0.735 12 A CB -0.151 18.801 19.000 -0.081 0.000 0.802 12 A HN 0.679 nan 8.150 nan 0.000 0.467 13 E N -0.954 119.116 120.200 -0.216 0.000 2.222 13 E HA 0.594 4.945 4.350 0.001 0.000 0.267 13 E C -0.296 175.991 176.600 -0.522 0.000 0.963 13 E CA 0.027 56.275 56.400 -0.254 0.000 0.837 13 E CB 1.608 31.258 29.700 -0.083 0.000 1.183 13 E HN 0.338 nan 8.360 nan 0.000 0.403 14 G N 1.957 110.334 108.800 -0.705 0.000 2.617 14 G HA2 0.412 4.373 3.960 0.001 0.000 0.305 14 G HA3 0.412 4.373 3.960 0.001 0.000 0.305 14 G C -2.310 171.937 174.900 -1.089 0.000 1.436 14 G CA -0.633 43.555 45.100 -1.519 0.000 1.036 14 G HN 0.386 nan 8.290 nan 0.000 0.589 15 Y N 2.333 122.284 120.300 -0.582 0.000 2.399 15 Y HA 0.638 5.189 4.550 0.002 0.000 0.327 15 Y C -1.161 174.788 175.900 0.082 0.000 1.111 15 Y CA -1.006 57.025 58.100 -0.117 0.000 1.047 15 Y CB 1.496 39.903 38.460 -0.090 0.000 1.259 15 Y HN 0.562 nan 8.280 nan 0.000 0.434 16 I N 8.868 129.239 120.570 -0.331 0.000 2.339 16 I HA 0.408 4.578 4.170 0.001 0.000 0.290 16 I C -2.370 173.377 176.117 -0.616 0.000 0.994 16 I CA -2.215 58.879 61.300 -0.343 0.000 1.191 16 I CB 1.566 39.350 38.000 -0.360 0.000 1.343 16 I HN 0.425 nan 8.210 nan 0.000 0.458 17 P HA 0.224 nan 4.420 nan 0.000 0.276 17 P C -2.303 174.981 177.300 -0.027 0.000 1.243 17 P CA -1.141 61.936 63.100 -0.039 0.000 0.768 17 P CB -0.224 31.564 31.700 0.145 0.000 0.856 32 T N 0.545 115.152 114.554 0.089 0.000 2.876 32 T HA 0.663 5.013 4.350 0.001 0.000 0.289 32 T C -0.753 173.853 174.700 -0.157 0.000 1.014 32 T CA -0.572 61.457 62.100 -0.118 0.000 0.986 32 T CB 2.408 71.189 68.868 -0.143 0.000 1.021 32 T HN 0.020 nan 8.240 nan 0.000 0.458 33 V N 2.082 121.788 119.914 -0.347 0.000 2.448 33 V HA 0.388 4.508 4.120 0.001 0.000 0.295 33 V C -0.298 175.578 176.094 -0.363 0.000 1.025 33 V CA -0.731 61.394 62.300 -0.293 0.000 0.859 33 V CB 1.340 32.941 31.823 -0.370 0.000 0.988 33 V HN 1.093 nan 8.190 nan 0.000 0.431 34 C N 6.686 125.774 119.300 -0.353 0.000 2.303 34 C HA 0.657 5.117 4.460 0.001 0.000 0.326 34 C C 0.082 174.930 174.990 -0.236 0.000 1.285 34 C CA -0.801 58.004 59.018 -0.355 0.000 1.675 34 C CB -0.189 27.325 27.740 -0.377 0.000 2.289 34 C HN 0.672 nan 8.230 nan 0.000 0.512 35 I N 4.063 124.536 120.570 -0.163 0.000 2.406 35 I HA 0.401 4.572 4.170 0.001 0.000 0.290 35 I C -0.572 175.487 176.117 -0.098 0.000 0.999 35 I CA -0.538 60.663 61.300 -0.166 0.000 1.124 35 I CB 1.516 39.438 38.000 -0.131 0.000 1.289 35 I HN 0.391 nan 8.210 nan 0.000 0.441 36 L N 6.861 128.020 121.223 -0.107 0.000 2.296 36 L HA 0.504 4.845 4.340 0.001 0.000 0.286 36 L C -0.556 176.293 176.870 -0.035 0.000 1.023 36 L CA -0.047 54.761 54.840 -0.054 0.000 0.812 36 L CB 1.204 43.236 42.059 -0.046 0.000 1.223 36 L HN 0.509 nan 8.230 nan 0.000 0.421 37 N N 3.925 122.614 118.700 -0.020 0.000 2.707 37 N HA 0.404 5.145 4.740 0.001 0.000 0.235 37 N C 0.268 175.776 175.510 -0.004 0.000 1.028 37 N CA 0.209 53.254 53.050 -0.009 0.000 0.906 37 N CB 1.438 39.915 38.487 -0.017 0.000 1.131 37 N HN 0.756 nan 8.380 nan 0.000 0.509 38 A N 1.810 124.633 122.820 0.006 0.000 2.235 38 A HA 0.312 4.632 4.320 0.001 0.000 0.208 38 A C 1.091 178.679 177.584 0.006 0.000 1.172 38 A CA 0.338 52.379 52.037 0.007 0.000 0.786 38 A CB -0.406 18.602 19.000 0.013 0.000 0.804 38 A HN 0.558 nan 8.150 nan 0.000 0.479 39 G N -1.496 107.307 108.800 0.005 0.000 2.535 39 G HA2 0.403 4.364 3.960 0.001 0.000 0.303 39 G HA3 0.403 4.364 3.960 0.001 0.000 0.303 39 G C -0.241 174.657 174.900 -0.004 0.000 1.237 39 G CA -0.234 44.868 45.100 0.003 0.000 0.986 39 G HN 0.109 nan 8.290 nan 0.000 0.494 40 D N -1.016 119.382 120.400 -0.004 0.000 2.339 40 D HA 0.078 4.719 4.640 0.001 0.000 0.217 40 D C 0.449 176.742 176.300 -0.012 0.000 1.050 40 D CA 0.433 54.429 54.000 -0.006 0.000 0.856 40 D CB 0.825 41.624 40.800 -0.001 0.000 0.922 40 D HN 0.538 nan 8.370 nan 0.000 0.518 41 E N 1.100 121.287 120.200 -0.021 0.000 2.212 41 E HA 0.152 4.503 4.350 0.001 0.000 0.268 41 E C -0.956 175.600 176.600 -0.072 0.000 0.902 41 E CA -0.801 55.577 56.400 -0.037 0.000 0.779 41 E CB 1.458 31.138 29.700 -0.034 0.000 1.172 41 E HN -0.257 nan 8.360 nan 0.000 0.409 42 D N 1.955 122.293 120.400 -0.104 0.000 2.455 42 D HA 0.160 4.801 4.640 0.001 0.000 0.241 42 D C -0.648 175.465 176.300 -0.311 0.000 1.138 42 D CA 0.330 54.229 54.000 -0.169 0.000 0.877 42 D CB 1.155 41.854 40.800 -0.169 0.000 1.187 42 D HN 0.452 nan 8.370 nan 0.000 0.451 43 A N 3.000 125.685 122.820 -0.225 0.000 2.269 43 A HA 0.260 4.581 4.320 0.001 0.000 0.302 43 A C -0.581 176.880 177.584 -0.203 0.000 1.266 43 A CA -0.528 51.395 52.037 -0.190 0.000 0.894 43 A CB -0.087 18.879 19.000 -0.058 0.000 1.147 43 A HN 0.593 nan 8.150 nan 0.000 0.537 44 H N 1.686 120.778 119.070 0.037 0.000 2.820 44 H HA 0.376 4.932 4.556 0.001 0.000 0.278 44 H C -0.270 175.088 175.328 0.050 0.000 1.142 44 H CA -0.448 55.623 56.048 0.038 0.000 1.346 44 H CB 0.747 30.529 29.762 0.034 0.000 1.438 44 H HN 0.388 nan 8.280 nan 0.000 0.473 45 V N 3.944 123.947 119.914 0.150 0.000 2.567 45 V HA 0.149 4.270 4.120 0.001 0.000 0.289 45 V C 0.327 176.498 176.094 0.128 0.000 1.049 45 V CA -0.545 61.827 62.300 0.119 0.000 0.969 45 V CB 1.470 33.343 31.823 0.084 0.000 0.995 45 V HN 0.811 nan 8.190 nan 0.000 0.471 46 E N 4.166 124.444 120.200 0.130 0.000 2.210 46 E HA 0.587 4.938 4.350 0.001 0.000 0.266 46 E C -1.264 175.433 176.600 0.161 0.000 0.883 46 E CA -0.560 55.922 56.400 0.137 0.000 0.761 46 E CB 2.719 32.488 29.700 0.114 0.000 1.156 46 E HN 0.518 nan 8.360 nan 0.000 0.412 47 I N 1.899 122.590 120.570 0.203 0.000 2.441 47 I HA 0.287 4.458 4.170 0.001 0.000 0.295 47 I C -0.250 176.030 176.117 0.270 0.000 0.994 47 I CA -0.435 61.000 61.300 0.224 0.000 1.144 47 I CB 2.062 40.184 38.000 0.203 0.000 1.314 47 I HN 0.357 nan 8.210 nan 0.000 0.445 48 T N 6.237 120.918 114.554 0.211 0.000 2.829 48 T HA 0.549 4.899 4.350 0.001 0.000 0.280 48 T C -0.274 174.460 174.700 0.056 0.000 0.999 48 T CA -0.441 61.731 62.100 0.120 0.000 0.983 48 T CB 1.484 70.373 68.868 0.034 0.000 0.968 48 T HN 0.165 nan 8.240 nan 0.000 0.446 49 I N 3.445 123.978 120.570 -0.063 0.000 2.354 49 I HA 0.378 4.548 4.170 0.001 0.000 0.292 49 I C -0.697 175.151 176.117 -0.448 0.000 0.989 49 I CA -0.827 60.347 61.300 -0.209 0.000 1.188 49 I CB 0.876 38.692 38.000 -0.307 0.000 1.342 49 I HN 0.653 nan 8.210 nan 0.000 0.457 50 Y N 5.645 125.759 120.300 -0.311 0.000 2.420 50 Y HA 0.527 5.078 4.550 0.001 0.000 0.334 50 Y C -0.399 175.226 175.900 -0.458 0.000 1.094 50 Y CA -0.373 57.578 58.100 -0.247 0.000 1.126 50 Y CB 1.710 40.119 38.460 -0.084 0.000 1.217 50 Y HN 0.350 nan 8.280 nan 0.000 0.462 51 Y N -1.020 119.408 120.300 0.213 0.000 2.602 51 Y HA 0.217 4.767 4.550 0.001 0.000 0.342 51 Y C 1.043 177.020 175.900 0.128 0.000 1.029 51 Y CA -0.942 57.247 58.100 0.149 0.000 1.080 51 Y CB 2.010 40.522 38.460 0.087 0.000 1.284 51 Y HN 0.571 nan 8.280 nan 0.000 0.485 52 S N -1.145 114.722 115.700 0.278 0.000 2.496 52 S HA -0.062 4.409 4.470 0.001 0.000 0.224 52 S C 0.312 174.998 174.600 0.144 0.000 0.996 52 S CA 1.220 59.520 58.200 0.168 0.000 0.927 52 S CB -0.170 63.108 63.200 0.131 0.000 0.774 52 S HN 0.755 nan 8.310 nan 0.000 0.524 53 D N 0.273 120.768 120.400 0.159 0.000 2.594 53 D HA 0.230 4.871 4.640 0.001 0.000 0.256 53 D C -0.108 176.235 176.300 0.073 0.000 1.393 53 D CA -0.445 53.612 54.000 0.095 0.000 0.797 53 D CB -0.203 40.636 40.800 0.065 0.000 1.110 53 D HN 0.671 nan 8.370 nan 0.000 0.495 54 K N -1.304 119.163 120.400 0.111 0.000 2.578 54 K HA 0.431 4.752 4.320 0.001 0.000 0.287 54 K C -0.699 175.978 176.600 0.128 0.000 1.010 54 K CA -0.896 55.432 56.287 0.069 0.000 0.889 54 K CB 1.371 33.854 32.500 -0.028 0.000 1.514 54 K HN -0.307 nan 8.250 nan 0.000 0.424 55 E N 1.735 121.983 120.200 0.081 0.000 2.418 55 E HA 0.134 4.485 4.350 0.001 0.000 0.261 55 E C -2.028 174.632 176.600 0.101 0.000 1.070 55 E CA -1.310 55.138 56.400 0.079 0.000 0.931 55 E CB 0.142 29.864 29.700 0.036 0.000 0.954 55 E HN 0.431 nan 8.360 nan 0.000 0.439 56 P HA 0.092 nan 4.420 nan 0.000 0.272 56 P C -0.533 176.731 177.300 -0.061 0.000 1.240 56 P CA -0.209 62.787 63.100 -0.173 0.000 0.791 56 P CB 0.590 31.847 31.700 -0.739 0.000 0.978 57 V N 0.141 120.047 119.914 -0.014 0.000 2.656 57 V HA 0.858 4.979 4.120 0.001 0.000 0.307 57 V C 0.519 176.636 176.094 0.038 0.000 1.051 57 V CA 0.202 62.527 62.300 0.042 0.000 0.893 57 V CB 1.306 33.239 31.823 0.183 0.000 0.999 57 V HN 1.102 nan 8.190 nan 0.000 0.426 58 G N 4.653 113.395 108.800 -0.097 0.000 2.359 58 G HA2 0.387 4.348 3.960 0.001 0.000 0.293 58 G HA3 0.387 4.348 3.960 0.001 0.000 0.293 58 G C -3.367 171.458 174.900 -0.124 0.000 1.300 58 G CA -0.535 44.484 45.100 -0.135 0.000 0.888 58 G HN 0.641 nan 8.290 nan 0.000 0.541 59 P HA 0.542 nan 4.420 nan 0.000 0.284 59 P C -1.503 175.757 177.300 -0.067 0.000 1.253 59 P CA -0.255 62.843 63.100 -0.004 0.000 0.800 59 P CB 0.780 32.499 31.700 0.033 0.000 0.961 60 Y N 1.341 121.657 120.300 0.027 0.000 2.327 60 Y HA 0.351 4.900 4.550 -0.000 0.000 0.336 60 Y C 1.388 177.311 175.900 0.038 0.000 1.035 60 Y CA -0.117 58.002 58.100 0.032 0.000 1.165 60 Y CB 1.167 39.654 38.460 0.045 0.000 1.181 60 Y HN 0.116 nan 8.280 nan 0.000 0.494 61 R N 4.345 124.937 120.500 0.153 0.000 2.460 61 R HA 0.797 5.137 4.340 0.001 0.000 0.303 61 R C -1.338 175.025 176.300 0.104 0.000 0.968 61 R CA -0.967 55.198 56.100 0.108 0.000 0.889 61 R CB 1.438 31.772 30.300 0.057 0.000 1.123 61 R HN 0.692 nan 8.270 nan 0.000 0.455 62 L N -2.113 119.170 121.223 0.101 0.000 2.600 62 L HA 0.651 4.992 4.340 0.001 0.000 0.257 62 L C -0.834 176.099 176.870 0.106 0.000 1.048 62 L CA -0.791 54.101 54.840 0.086 0.000 0.869 62 L CB 2.236 44.333 42.059 0.063 0.000 1.482 62 L HN 0.302 nan 8.230 nan 0.000 0.408 63 T N 0.696 115.309 114.554 0.098 0.000 2.829 63 T HA 0.713 5.063 4.350 0.001 0.000 0.280 63 T C -0.838 173.890 174.700 0.046 0.000 0.999 63 T CA -0.475 61.692 62.100 0.112 0.000 0.983 63 T CB 1.844 70.810 68.868 0.163 0.000 0.968 63 T HN 0.508 nan 8.240 nan 0.000 0.446 64 V N 6.239 126.161 119.914 0.013 0.000 2.313 64 V HA 0.335 4.456 4.120 0.001 0.000 0.278 64 V C -2.234 173.848 176.094 -0.021 0.000 1.017 64 V CA -2.115 60.182 62.300 -0.005 0.000 0.823 64 V CB 1.013 32.828 31.823 -0.014 0.000 1.010 64 V HN 0.680 nan 8.190 nan 0.000 0.443 65 P HA 0.171 nan 4.420 nan 0.000 0.271 65 P C -0.040 177.246 177.300 -0.024 0.000 1.233 65 P CA -0.125 62.965 63.100 -0.017 0.000 0.789 65 P CB 0.518 32.217 31.700 -0.003 0.000 0.951 66 A N 2.406 125.211 122.820 -0.026 0.000 2.584 66 A HA -0.076 4.244 4.320 0.001 0.000 0.239 66 A C 0.603 178.179 177.584 -0.012 0.000 1.043 66 A CA 0.344 52.369 52.037 -0.020 0.000 0.756 66 A CB -1.040 17.950 19.000 -0.017 0.000 0.963 66 A HN 0.678 nan 8.150 nan 0.000 0.511 67 R N -0.111 120.384 120.500 -0.010 0.000 3.525 67 R HA -0.155 4.186 4.340 0.001 0.000 0.276 67 R C -0.351 175.944 176.300 -0.008 0.000 1.116 67 R CA 1.123 57.219 56.100 -0.007 0.000 0.745 67 R CB -1.388 28.910 30.300 -0.005 0.000 1.185 67 R HN 0.743 nan 8.270 nan 0.000 0.454 68 R N -0.709 119.785 120.500 -0.010 0.000 2.808 68 R HA 0.490 4.831 4.340 0.001 0.000 0.272 68 R C -0.023 176.271 176.300 -0.010 0.000 0.995 68 R CA -0.740 55.354 56.100 -0.010 0.000 0.917 68 R CB 1.789 32.084 30.300 -0.009 0.000 1.217 68 R HN 0.036 nan 8.270 nan 0.000 0.471 69 T N 0.057 114.607 114.554 -0.007 0.000 2.945 69 T HA 0.516 4.867 4.350 0.001 0.000 0.286 69 T C -0.979 173.730 174.700 0.015 0.000 1.025 69 T CA -0.563 61.539 62.100 0.003 0.000 1.039 69 T CB 1.079 69.956 68.868 0.015 0.000 1.068 69 T HN 0.405 nan 8.240 nan 0.000 0.497 70 K N 1.934 122.354 120.400 0.033 0.000 2.535 70 K HA 0.255 4.576 4.320 0.001 0.000 0.250 70 K C -1.193 175.467 176.600 0.100 0.000 0.948 70 K CA -0.630 55.684 56.287 0.045 0.000 0.796 70 K CB 1.098 33.602 32.500 0.006 0.000 1.216 70 K HN 0.788 nan 8.250 nan 0.000 0.432 71 H N 2.209 121.234 119.070 -0.076 0.000 2.620 71 H HA 0.236 4.792 4.556 0.000 0.000 0.313 71 H C -0.678 174.584 175.328 -0.110 0.000 1.075 71 H CA -0.579 55.413 56.048 -0.093 0.000 1.397 71 H CB 1.472 31.190 29.762 -0.073 0.000 1.446 71 H HN 0.107 nan 8.280 nan 0.000 0.493 72 V N 6.189 126.017 119.914 -0.142 0.000 2.350 72 V HA 0.211 4.332 4.120 0.001 0.000 0.285 72 V C 0.089 176.013 176.094 -0.283 0.000 1.014 72 V CA -0.755 61.425 62.300 -0.200 0.000 0.831 72 V CB 1.130 32.797 31.823 -0.260 0.000 1.000 72 V HN 0.726 nan 8.190 nan 0.000 0.433 73 R N 3.840 124.246 120.500 -0.158 0.000 2.234 73 R HA 0.340 4.680 4.340 0.001 0.000 0.324 73 R C 0.341 176.579 176.300 -0.102 0.000 1.054 73 R CA -0.405 55.631 56.100 -0.107 0.000 0.912 73 R CB 0.592 30.882 30.300 -0.016 0.000 1.030 73 R HN 0.554 nan 8.270 nan 0.000 0.455 74 F N 1.586 121.536 119.950 -0.000 0.000 2.250 74 F HA -0.224 4.303 4.527 -0.001 0.000 0.301 74 F C 2.282 178.028 175.800 -0.090 0.000 1.077 74 F CA 1.317 59.289 58.000 -0.047 0.000 1.348 74 F CB -0.287 38.767 39.000 0.091 0.000 1.040 74 F HN 0.588 nan 8.300 nan 0.000 0.509 75 N N 0.407 119.185 118.700 0.131 0.000 2.309 75 N HA -0.156 4.584 4.740 0.001 0.000 0.182 75 N C 0.900 176.451 175.510 0.067 0.000 1.018 75 N CA 1.532 54.622 53.050 0.066 0.000 0.876 75 N CB -0.311 38.196 38.487 0.034 0.000 0.972 75 N HN 0.138 nan 8.380 nan 0.000 0.434 76 D N -0.216 120.211 120.400 0.045 0.000 2.349 76 D HA 0.132 4.772 4.640 0.001 0.000 0.214 76 D C -0.120 176.207 176.300 0.044 0.000 1.063 76 D CA -0.015 54.009 54.000 0.041 0.000 0.847 76 D CB 0.296 41.111 40.800 0.025 0.000 0.933 76 D HN 0.288 nan 8.370 nan 0.000 0.513 77 L N 1.792 123.029 121.223 0.024 0.000 2.315 77 L HA 0.210 4.551 4.340 0.001 0.000 0.283 77 L C 0.488 177.449 176.870 0.152 0.000 1.089 77 L CA -0.131 54.733 54.840 0.039 0.000 0.833 77 L CB 0.385 42.316 42.059 -0.214 0.000 1.170 77 L HN -0.042 nan 8.230 nan 0.000 0.442 78 N N -0.416 118.431 118.700 0.246 0.000 2.142 78 N HA 0.079 4.819 4.740 0.001 0.000 0.233 78 N C -0.791 174.822 175.510 0.173 0.000 1.335 78 N CA -0.477 52.703 53.050 0.217 0.000 0.837 78 N CB 0.444 38.999 38.487 0.114 0.000 1.238 78 N HN 0.343 nan 8.380 nan 0.000 0.501 79 D N 0.799 121.307 120.400 0.180 0.000 2.542 79 D HA 0.323 4.964 4.640 0.001 0.000 0.252 79 D C -1.876 174.259 176.300 -0.274 0.000 1.222 79 D CA -1.950 52.043 54.000 -0.013 0.000 0.895 79 D CB 2.451 43.258 40.800 0.013 0.000 1.207 79 D HN -0.117 nan 8.370 nan 0.000 0.558 80 P HA 0.120 nan 4.420 nan 0.000 0.221 80 P C -0.243 176.974 177.300 -0.138 0.000 1.150 80 P CA 0.446 63.369 63.100 -0.294 0.000 0.800 80 P CB 0.506 32.012 31.700 -0.323 0.000 0.787 81 A N -1.210 121.579 122.820 -0.051 0.000 2.604 81 A HA 0.631 4.952 4.320 0.001 0.000 0.295 81 A C -3.134 174.572 177.584 0.204 0.000 1.067 81 A CA -1.620 50.456 52.037 0.066 0.000 0.683 81 A CB 0.631 19.648 19.000 0.028 0.000 1.281 81 A HN -0.232 nan 8.150 nan 0.000 0.407 82 P HA 0.353 nan 4.420 nan 0.000 0.269 82 P C -0.646 176.710 177.300 0.093 0.000 1.215 82 P CA 0.100 63.268 63.100 0.114 0.000 0.780 82 P CB 0.318 32.057 31.700 0.065 0.000 0.898 83 I N 4.192 124.782 120.570 0.034 0.000 2.416 83 I HA 0.180 4.351 4.170 0.001 0.000 0.288 83 I C -1.686 174.454 176.117 0.040 0.000 1.051 83 I CA -2.147 59.128 61.300 -0.040 0.000 1.375 83 I CB 0.304 38.088 38.000 -0.360 0.000 1.407 83 I HN 0.216 nan 8.210 nan 0.000 0.516 84 P HA 0.016 nan 4.420 nan 0.000 0.265 84 P C -0.466 176.927 177.300 0.155 0.000 1.193 84 P CA 0.331 63.473 63.100 0.070 0.000 0.765 84 P CB 0.265 31.966 31.700 0.003 0.000 0.823 85 H N 0.783 119.821 119.070 -0.054 0.000 2.671 85 H HA -0.010 4.549 4.556 0.005 0.000 0.372 85 H C 0.525 175.774 175.328 -0.133 0.000 1.227 85 H CA -0.353 55.630 56.048 -0.109 0.000 1.426 85 H CB 0.297 30.010 29.762 -0.081 0.000 1.480 85 H HN 0.474 nan 8.280 nan 0.000 0.611 86 D N 0.353 120.630 120.400 -0.204 0.000 2.837 86 D HA -0.151 4.489 4.640 0.001 0.000 0.230 86 D C -1.026 175.311 176.300 0.061 0.000 1.152 86 D CA 1.135 55.069 54.000 -0.111 0.000 0.736 86 D CB -0.871 39.983 40.800 0.091 0.000 1.084 86 D HN 0.483 nan 8.370 nan 0.000 0.429 87 T N 0.553 115.122 114.554 0.026 0.000 2.886 87 T HA 0.351 4.702 4.350 0.001 0.000 0.292 87 T C -0.676 174.219 174.700 0.325 0.000 1.012 87 T CA -0.958 61.270 62.100 0.214 0.000 0.982 87 T CB 1.749 70.756 68.868 0.232 0.000 1.018 87 T HN -0.109 nan 8.240 nan 0.000 0.451 88 D N 2.783 123.371 120.400 0.314 0.000 2.351 88 D HA 0.521 5.162 4.640 0.001 0.000 0.251 88 D C -0.131 176.305 176.300 0.227 0.000 1.137 88 D CA 0.165 54.291 54.000 0.211 0.000 0.879 88 D CB 0.552 41.432 40.800 0.133 0.000 1.181 88 D HN 0.494 nan 8.370 nan 0.000 0.448 89 F N -0.455 119.463 119.950 -0.054 0.000 2.754 89 F HA 0.842 5.369 4.527 -0.000 0.000 0.320 89 F C -1.383 174.276 175.800 -0.235 0.000 1.156 89 F CA -1.281 56.577 58.000 -0.236 0.000 0.950 89 F CB 1.038 39.761 39.000 -0.461 0.000 1.388 89 F HN 0.322 nan 8.300 nan 0.000 0.485 90 A N 0.564 123.382 122.820 -0.004 0.000 2.566 90 A HA 0.884 5.204 4.320 0.001 0.000 0.292 90 A C -1.222 176.421 177.584 0.099 0.000 1.112 90 A CA -0.226 51.769 52.037 -0.070 0.000 0.707 90 A CB 1.415 20.378 19.000 -0.063 0.000 1.302 90 A HN 1.618 nan 8.150 nan 0.000 0.409 91 S N -0.570 115.174 115.700 0.074 0.000 2.569 91 S HA 0.775 5.246 4.470 0.001 0.000 0.280 91 S C -1.129 173.593 174.600 0.203 0.000 1.111 91 S CA -0.667 57.648 58.200 0.191 0.000 0.887 91 S CB 1.428 64.756 63.200 0.213 0.000 1.095 91 S HN 1.143 nan 8.310 nan 0.000 0.476 92 V N 2.250 122.333 119.914 0.282 0.000 2.459 92 V HA 0.541 4.661 4.120 0.001 0.000 0.295 92 V C -0.739 175.494 176.094 0.232 0.000 1.029 92 V CA -0.627 61.816 62.300 0.239 0.000 0.874 92 V CB 1.249 33.236 31.823 0.273 0.000 0.985 92 V HN 0.892 nan 8.190 nan 0.000 0.438 93 I N 4.771 125.480 120.570 0.232 0.000 2.411 93 I HA 0.435 4.605 4.170 0.001 0.000 0.284 93 I C -0.113 176.143 176.117 0.233 0.000 1.012 93 I CA -0.188 61.244 61.300 0.220 0.000 1.119 93 I CB 1.504 39.624 38.000 0.200 0.000 1.261 93 I HN 0.595 nan 8.210 nan 0.000 0.448 94 Q N 3.856 123.765 119.800 0.182 0.000 2.266 94 Q HA 0.697 5.037 4.340 0.001 0.000 0.261 94 Q C -0.699 175.389 176.000 0.146 0.000 0.985 94 Q CA -0.698 55.199 55.803 0.157 0.000 0.873 94 Q CB 2.679 31.490 28.738 0.122 0.000 1.306 94 Q HN 0.605 nan 8.270 nan 0.000 0.447 95 S N 0.180 115.960 115.700 0.134 0.000 2.564 95 S HA 0.218 4.689 4.470 0.001 0.000 0.274 95 S C 0.348 175.001 174.600 0.088 0.000 1.124 95 S CA -0.731 57.537 58.200 0.113 0.000 0.869 95 S CB 0.879 64.152 63.200 0.121 0.000 1.105 95 S HN 0.824 nan 8.310 nan 0.000 0.472 96 N N 1.862 120.607 118.700 0.076 0.000 2.309 96 N HA -0.077 4.663 4.740 0.001 0.000 0.182 96 N C 0.699 176.233 175.510 0.039 0.000 1.018 96 N CA 1.539 54.626 53.050 0.061 0.000 0.876 96 N CB -0.727 37.805 38.487 0.074 0.000 0.972 96 N HN 0.561 nan 8.380 nan 0.000 0.434 97 V N -3.910 116.022 119.914 0.030 0.000 3.001 97 V HA 0.650 4.771 4.120 0.001 0.000 0.314 97 V C -2.985 173.143 176.094 0.056 0.000 1.099 97 V CA -2.755 59.561 62.300 0.027 0.000 0.989 97 V CB 1.659 33.481 31.823 -0.002 0.000 1.040 97 V HN -0.232 nan 8.190 nan 0.000 0.434 98 P HA 0.433 nan 4.420 nan 0.000 0.266 98 P C -0.489 176.890 177.300 0.133 0.000 1.195 98 P CA 0.248 63.413 63.100 0.109 0.000 0.768 98 P CB 0.294 32.045 31.700 0.085 0.000 0.838 99 I N -1.671 119.038 120.570 0.231 0.000 3.095 99 I HA 0.657 4.827 4.170 0.001 0.000 0.310 99 I C -1.313 174.933 176.117 0.216 0.000 1.196 99 I CA -1.483 59.909 61.300 0.153 0.000 0.985 99 I CB 2.298 40.348 38.000 0.083 0.000 1.250 99 I HN -0.105 nan 8.210 nan 0.000 0.446 100 V N 3.433 123.332 119.914 -0.025 0.000 2.417 100 V HA 0.557 4.678 4.120 0.001 0.000 0.291 100 V C -0.221 175.517 176.094 -0.593 0.000 1.024 100 V CA -0.579 61.592 62.300 -0.216 0.000 0.861 100 V CB 1.744 33.523 31.823 -0.074 0.000 0.985 100 V HN 0.532 nan 8.190 nan 0.000 0.436 101 V N 4.767 123.906 119.914 -1.291 0.000 2.540 101 V HA 0.580 4.701 4.120 0.001 0.000 0.302 101 V C -0.493 175.183 176.094 -0.698 0.000 1.035 101 V CA -0.559 61.137 62.300 -1.008 0.000 0.873 101 V CB 1.779 32.874 31.823 -1.213 0.000 0.992 101 V HN 0.949 nan 8.190 nan 0.000 0.428 102 Q N 2.614 122.199 119.800 -0.359 0.000 2.323 102 Q HA 0.431 4.772 4.340 0.001 0.000 0.271 102 Q C -1.240 174.708 176.000 -0.087 0.000 1.048 102 Q CA -0.597 55.097 55.803 -0.182 0.000 0.792 102 Q CB 1.833 30.481 28.738 -0.151 0.000 1.280 102 Q HN 0.940 nan 8.270 nan 0.000 0.441 103 H N 2.552 121.555 119.070 -0.111 0.000 2.457 103 H HA 0.622 5.178 4.556 0.000 0.000 0.335 103 H C -1.147 174.146 175.328 -0.058 0.000 1.115 103 H CA -0.168 55.840 56.048 -0.067 0.000 1.219 103 H CB 1.284 31.049 29.762 0.006 0.000 1.471 103 H HN 0.851 nan 8.280 nan 0.000 0.491 104 T N 0.000 114.299 114.554 -0.426 0.000 3.816 104 T HA 0.000 4.351 4.350 0.001 0.000 0.228 104 T CA 0.000 61.877 62.100 -0.372 0.000 1.349 104 T CB 0.000 68.752 68.868 -0.194 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658