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 1fv0_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGKMIL EETGXKLAIP SYSSYGcYcG WGGKGTPKDA TDRccFVHDc DATA SEQUENCE cYGNLPXXDX cXXXXXNPKS DRYKYKRVNG AIVcEKXGTS cENRIcEcDK DATA SEQUENCE AAAIcFRQNL NTYSKKYMLY PDXFLcKGEL KXc 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 0.000 174.696 174.600 0.160 0.000 1.055 1 S CA 0.000 58.256 58.200 0.093 0.000 1.107 1 S CB 0.000 63.220 63.200 0.033 0.000 0.593 2 L N 0.592 121.915 121.223 0.167 0.000 2.261 2 L HA 0.004 4.345 4.340 0.001 0.000 0.216 2 L C 2.300 179.262 176.870 0.153 0.000 1.114 2 L CA 1.430 56.399 54.840 0.215 0.000 0.777 2 L CB -1.608 40.536 42.059 0.141 0.000 0.910 2 L HN 0.805 nan 8.230 nan 0.000 0.440 3 L N 0.217 121.490 121.223 0.084 0.000 1.994 3 L HA -0.180 4.161 4.340 0.001 0.000 0.208 3 L C 2.412 179.314 176.870 0.053 0.000 1.071 3 L CA 1.729 56.597 54.840 0.046 0.000 0.745 3 L CB -0.408 41.656 42.059 0.007 0.000 0.892 3 L HN 0.118 nan 8.230 nan 0.000 0.431 4 E N -0.993 119.208 120.200 0.003 0.000 2.072 4 E HA -0.212 4.138 4.350 0.001 0.000 0.191 4 E C 1.936 178.671 176.600 0.224 0.000 0.985 4 E CA 1.414 57.829 56.400 0.026 0.000 0.801 4 E CB -0.515 28.888 29.700 -0.494 0.000 0.750 4 E HN 0.469 nan 8.360 nan 0.000 0.452 5 F N 0.935 120.931 119.950 0.077 0.000 2.134 5 F HA -0.026 4.502 4.527 0.001 0.000 0.299 5 F C 2.139 177.964 175.800 0.042 0.000 1.097 5 F CA 1.666 59.714 58.000 0.081 0.000 1.264 5 F CB -0.859 38.215 39.000 0.124 0.000 1.001 5 F HN 0.054 nan 8.300 nan 0.000 0.479 6 G N -0.182 108.623 108.800 0.008 0.000 2.422 6 G HA2 -0.309 3.651 3.960 0.001 0.000 0.218 6 G HA3 -0.309 3.651 3.960 0.001 0.000 0.218 6 G C 1.824 176.699 174.900 -0.041 0.000 1.146 6 G CA 0.838 45.875 45.100 -0.105 0.000 0.769 6 G HN 0.394 nan 8.290 nan 0.000 0.547 7 K N -0.352 120.080 120.400 0.053 0.000 2.057 7 K HA 0.047 4.367 4.320 0.001 0.000 0.206 7 K C 2.614 179.280 176.600 0.110 0.000 1.050 7 K CA 0.974 57.322 56.287 0.101 0.000 0.935 7 K CB -0.211 32.398 32.500 0.181 0.000 0.715 7 K HN 0.279 nan 8.250 nan 0.000 0.439 8 M N 0.520 120.179 119.600 0.097 0.000 2.117 8 M HA -0.181 4.299 4.480 0.001 0.000 0.262 8 M C 2.130 178.409 176.300 -0.035 0.000 1.065 8 M CA 1.571 56.878 55.300 0.011 0.000 1.114 8 M CB -0.322 32.241 32.600 -0.062 0.000 1.361 8 M HN 0.175 nan 8.290 nan 0.000 0.408 9 I N 0.047 120.545 120.570 -0.119 0.000 2.163 9 I HA -0.303 3.867 4.170 0.001 0.000 0.243 9 I C 2.436 178.516 176.117 -0.061 0.000 1.085 9 I CA 0.986 62.196 61.300 -0.150 0.000 1.347 9 I CB -0.458 37.353 38.000 -0.314 0.000 1.044 9 I HN 0.273 nan 8.210 nan 0.000 0.408 10 L N 0.978 122.180 121.223 -0.036 0.000 2.046 10 L HA -0.206 4.135 4.340 0.001 0.000 0.208 10 L C 2.351 179.226 176.870 0.008 0.000 1.077 10 L CA 1.889 56.726 54.840 -0.006 0.000 0.747 10 L CB -0.628 41.432 42.059 0.002 0.000 0.896 10 L HN 0.207 nan 8.230 nan 0.000 0.432 11 E N -0.818 119.397 120.200 0.025 0.000 2.072 11 E HA -0.181 4.170 4.350 0.001 0.000 0.191 11 E C 1.961 178.574 176.600 0.023 0.000 0.985 11 E CA 1.194 57.617 56.400 0.038 0.000 0.801 11 E CB -0.069 29.679 29.700 0.080 0.000 0.750 11 E HN 0.526 nan 8.360 nan 0.000 0.452 12 E N -0.106 120.100 120.200 0.009 0.000 2.112 12 E HA -0.081 4.270 4.350 0.001 0.000 0.190 12 E C 2.225 178.830 176.600 0.008 0.000 0.979 12 E CA 1.607 58.009 56.400 0.003 0.000 0.814 12 E CB -0.049 29.643 29.700 -0.014 0.000 0.762 12 E HN 0.365 nan 8.360 nan 0.000 0.460 13 T N -2.664 111.895 114.554 0.008 0.000 3.015 13 T HA 0.383 4.733 4.350 0.001 0.000 0.250 13 T C 1.056 175.754 174.700 -0.004 0.000 1.057 13 T CA 0.582 62.692 62.100 0.016 0.000 1.066 13 T CB 0.567 69.470 68.868 0.058 0.000 0.959 13 T HN 0.270 nan 8.240 nan 0.000 0.488 17 L N 2.655 123.862 121.223 -0.027 0.000 2.462 17 L HA 0.056 4.397 4.340 0.001 0.000 0.272 17 L C 1.678 178.550 176.870 0.004 0.000 1.166 17 L CA 0.181 55.014 54.840 -0.011 0.000 0.880 17 L CB 0.815 42.867 42.059 -0.012 0.000 1.142 17 L HN 0.997 nan 8.230 nan 0.000 0.473 18 A N 5.692 128.514 122.820 0.003 0.000 1.903 18 A HA -0.133 4.187 4.320 0.001 0.000 0.219 18 A C 0.979 178.583 177.584 0.032 0.000 1.191 18 A CA 1.333 53.377 52.037 0.010 0.000 0.638 18 A CB -0.474 18.463 19.000 -0.105 0.000 0.823 18 A HN 0.625 nan 8.150 nan 0.000 0.451 19 I N -0.045 120.534 120.570 0.015 0.000 2.377 19 I HA 0.253 4.423 4.170 0.001 0.000 0.293 19 I C -1.717 174.410 176.117 0.017 0.000 0.987 19 I CA -1.812 59.505 61.300 0.029 0.000 1.185 19 I CB 2.044 40.068 38.000 0.040 0.000 1.341 19 I HN 0.100 nan 8.210 nan 0.000 0.455 20 P HA 0.156 nan 4.420 nan 0.000 0.268 20 P C 0.860 178.167 177.300 0.012 0.000 1.329 20 P CA 0.096 63.216 63.100 0.034 0.000 0.899 20 P CB 0.662 32.389 31.700 0.044 0.000 1.378 21 S N -0.267 115.399 115.700 -0.058 0.000 2.383 21 S HA -0.127 4.344 4.470 0.001 0.000 0.229 21 S C 0.777 175.155 174.600 -0.370 0.000 1.030 21 S CA 1.305 59.377 58.200 -0.214 0.000 1.002 21 S CB -0.604 62.351 63.200 -0.409 0.000 0.829 21 S HN 0.332 nan 8.310 nan 0.000 0.467 22 Y N -0.089 120.166 120.300 -0.076 0.000 2.641 22 Y HA 0.259 4.809 4.550 0.000 0.000 0.248 22 Y C 1.826 177.708 175.900 -0.030 0.000 1.170 22 Y CA -0.226 57.776 58.100 -0.163 0.000 1.201 22 Y CB 0.238 38.389 38.460 -0.515 0.000 1.232 22 Y HN 0.239 nan 8.280 nan 0.000 0.537 23 S N -1.430 114.349 115.700 0.132 0.000 2.535 23 S HA 0.046 4.517 4.470 0.001 0.000 0.214 23 S C 1.055 175.753 174.600 0.163 0.000 0.980 23 S CA 0.464 58.742 58.200 0.129 0.000 0.907 23 S CB -0.124 63.137 63.200 0.101 0.000 0.790 23 S HN 0.209 nan 8.310 nan 0.000 0.510 24 S N -0.583 115.224 115.700 0.178 0.000 3.093 24 S HA 0.321 4.791 4.470 0.001 0.000 0.251 24 S C -0.658 174.057 174.600 0.192 0.000 0.905 24 S CA -0.697 57.611 58.200 0.181 0.000 1.124 24 S CB -0.727 62.562 63.200 0.148 0.000 1.124 24 S HN 0.401 nan 8.310 nan 0.000 0.574 25 Y N 3.006 123.346 120.300 0.067 0.000 2.336 25 Y HA 0.531 5.081 4.550 0.001 0.000 0.335 25 Y C 1.165 177.063 175.900 -0.003 0.000 1.046 25 Y CA 1.212 59.319 58.100 0.012 0.000 1.198 25 Y CB 0.441 38.866 38.460 -0.058 0.000 1.182 25 Y HN 0.678 nan 8.280 nan 0.000 0.502 26 G N 3.325 111.905 108.800 -0.366 0.000 2.581 26 G HA2 -0.346 3.615 3.960 0.001 0.000 0.291 26 G HA3 -0.346 3.615 3.960 0.001 0.000 0.291 26 G C 0.841 175.644 174.900 -0.161 0.000 1.277 26 G CA 0.087 44.884 45.100 -0.504 0.000 0.959 26 G HN 0.845 nan 8.290 nan 0.000 0.554 27 c N -1.409 117.100 118.600 -0.152 0.000 2.590 27 c HA 0.385 4.956 4.570 0.001 0.000 0.272 27 c C 2.020 175.937 174.090 -0.288 0.000 1.338 27 c CA 1.359 57.592 56.329 -0.159 0.000 1.746 27 c CB -1.013 41.345 42.510 -0.253 0.000 2.020 27 c HN 0.495 nan 8.230 nan 0.000 0.531 28 Y N -1.600 118.779 120.300 0.132 0.000 2.426 28 Y HA 0.243 4.793 4.550 0.001 0.000 0.249 28 Y C 1.310 177.336 175.900 0.209 0.000 1.103 28 Y CA -0.256 57.957 58.100 0.189 0.000 1.256 28 Y CB -0.103 38.497 38.460 0.233 0.000 1.208 28 Y HN 0.094 nan 8.280 nan 0.000 0.519 29 c N 2.374 121.181 118.600 0.345 0.000 2.210 29 c HA 0.724 5.294 4.570 0.001 0.000 0.377 29 c C 1.127 175.363 174.090 0.243 0.000 1.037 29 c CA 0.200 56.721 56.329 0.320 0.000 1.405 29 c CB -1.589 41.129 42.510 0.348 0.000 1.802 29 c HN 0.747 nan 8.230 nan 0.000 0.495 30 G N 1.948 110.866 108.800 0.197 0.000 2.356 30 G HA2 0.072 4.032 3.960 0.001 0.000 0.266 30 G HA3 0.072 4.032 3.960 0.001 0.000 0.266 30 G C -0.379 174.586 174.900 0.109 0.000 1.312 30 G CA -0.572 44.608 45.100 0.134 0.000 0.922 30 G HN 0.411 nan 8.290 nan 0.000 0.480 31 W N 0.890 122.277 121.300 0.145 0.000 2.418 31 W HA 0.350 5.010 4.660 0.000 0.000 0.292 31 W C 2.121 178.704 176.519 0.107 0.000 1.213 31 W CA 1.138 58.561 57.345 0.130 0.000 1.283 31 W CB -0.473 29.049 29.460 0.104 0.000 1.119 31 W HN 0.799 nan 8.180 nan 0.000 0.542 32 G N 0.103 109.086 108.800 0.305 0.000 2.771 32 G HA2 0.354 4.314 3.960 0.001 0.000 0.242 32 G HA3 0.354 4.314 3.960 0.001 0.000 0.242 32 G C 0.273 175.220 174.900 0.079 0.000 1.233 32 G CA 0.378 45.566 45.100 0.148 0.000 0.858 32 G HN 0.344 nan 8.290 nan 0.000 0.591 33 G N -0.234 108.547 108.800 -0.032 0.000 4.579 33 G HA2 0.487 4.447 3.960 0.001 0.000 0.237 33 G HA3 0.487 4.447 3.960 0.001 0.000 0.237 33 G C -0.386 174.483 174.900 -0.052 0.000 2.441 33 G CA -0.455 44.630 45.100 -0.024 0.000 0.613 33 G HN 0.618 nan 8.290 nan 0.000 0.284 34 K N -0.124 120.035 120.400 -0.402 0.000 2.533 34 K HA 0.805 5.125 4.320 0.001 0.000 0.272 34 K C 0.418 176.930 176.600 -0.145 0.000 0.985 34 K CA -0.176 56.048 56.287 -0.105 0.000 0.876 34 K CB 2.845 35.329 32.500 -0.028 0.000 1.452 34 K HN 1.246 nan 8.250 nan 0.000 0.439 35 G N 0.335 109.168 108.800 0.056 0.000 2.741 35 G HA2 -0.224 3.737 3.960 0.001 0.000 0.222 35 G HA3 -0.224 3.737 3.960 0.001 0.000 0.222 35 G C -0.812 174.170 174.900 0.136 0.000 1.364 35 G CA -0.750 44.383 45.100 0.055 0.000 0.866 35 G HN 0.454 nan 8.290 nan 0.000 0.555 36 T N 3.358 117.939 114.554 0.045 0.000 2.771 36 T HA 0.548 4.899 4.350 0.001 0.000 0.291 36 T C -2.038 172.662 174.700 0.001 0.000 0.954 36 T CA -0.350 61.742 62.100 -0.013 0.000 1.045 36 T CB 1.408 70.242 68.868 -0.056 0.000 0.917 36 T HN 0.527 nan 8.240 nan 0.000 0.484 37 P HA 0.062 nan 4.420 nan 0.000 0.262 37 P C 0.808 178.018 177.300 -0.150 0.000 1.182 37 P CA -0.263 62.833 63.100 -0.007 0.000 0.761 37 P CB 0.596 32.221 31.700 -0.125 0.000 0.795 38 K N 1.992 122.211 120.400 -0.302 0.000 2.097 38 K HA -0.059 4.262 4.320 0.001 0.000 0.205 38 K C 0.746 177.115 176.600 -0.385 0.000 1.050 38 K CA 1.643 57.587 56.287 -0.572 0.000 0.938 38 K CB -0.463 31.212 32.500 -1.374 0.000 0.718 38 K HN 0.689 nan 8.250 nan 0.000 0.442 39 D N -3.409 116.865 120.400 -0.209 0.000 2.970 39 D HA 0.245 4.885 4.640 0.001 0.000 0.344 39 D C 0.661 176.981 176.300 0.032 0.000 1.365 39 D CA 0.019 53.996 54.000 -0.039 0.000 0.910 39 D CB -0.030 40.808 40.800 0.064 0.000 1.445 39 D HN -0.145 nan 8.370 nan 0.000 0.532 40 A N -0.173 122.690 122.820 0.071 0.000 1.883 40 A HA -0.115 4.205 4.320 0.001 0.000 0.217 40 A C 1.999 179.656 177.584 0.122 0.000 1.186 40 A CA 2.901 54.987 52.037 0.080 0.000 0.624 40 A CB -1.496 17.554 19.000 0.084 0.000 0.822 40 A HN 0.613 nan 8.150 nan 0.000 0.444 41 T N -0.288 114.357 114.554 0.152 0.000 2.684 41 T HA -0.158 4.192 4.350 0.001 0.000 0.267 41 T C 1.737 176.572 174.700 0.224 0.000 1.036 41 T CA 1.682 63.885 62.100 0.173 0.000 1.148 41 T CB -0.429 68.392 68.868 -0.079 0.000 0.863 41 T HN 0.543 nan 8.240 nan 0.000 0.436 42 D N 0.719 121.258 120.400 0.231 0.000 2.144 42 D HA -0.048 4.593 4.640 0.001 0.000 0.199 42 D C 2.356 178.783 176.300 0.213 0.000 0.984 42 D CA 0.910 55.066 54.000 0.261 0.000 0.834 42 D CB -0.086 40.795 40.800 0.134 0.000 0.955 42 D HN 0.261 nan 8.370 nan 0.000 0.465 43 R N -0.525 120.049 120.500 0.123 0.000 2.120 43 R HA -0.068 4.272 4.340 0.001 0.000 0.234 43 R C 2.536 178.914 176.300 0.130 0.000 1.123 43 R CA 0.935 57.090 56.100 0.092 0.000 0.975 43 R CB -0.451 29.869 30.300 0.033 0.000 0.866 43 R HN 0.304 nan 8.270 nan 0.000 0.446 44 c N -0.317 118.363 118.600 0.133 0.000 2.429 44 c HA -0.147 4.424 4.570 0.001 0.000 0.277 44 c C 2.875 176.997 174.090 0.054 0.000 1.262 44 c CA 0.320 56.673 56.329 0.041 0.000 1.733 44 c CB -0.806 41.714 42.510 0.016 0.000 2.010 44 c HN 0.612 nan 8.230 nan 0.000 0.483 45 c N -0.144 118.596 118.600 0.232 0.000 2.440 45 c HA -0.072 4.498 4.570 0.001 0.000 0.278 45 c C 2.410 176.602 174.090 0.169 0.000 1.295 45 c CA 0.634 57.122 56.329 0.265 0.000 1.738 45 c CB -1.646 41.108 42.510 0.407 0.000 1.987 45 c HN 0.677 nan 8.230 nan 0.000 0.492 46 F N 1.927 121.828 119.950 -0.081 0.000 2.102 46 F HA -0.144 4.383 4.527 0.001 0.000 0.298 46 F C 2.205 177.875 175.800 -0.217 0.000 1.105 46 F CA 1.774 59.539 58.000 -0.391 0.000 1.239 46 F CB -0.609 37.984 39.000 -0.679 0.000 0.991 46 F HN 0.034 nan 8.300 nan 0.000 0.474 47 V N 0.505 120.291 119.914 -0.212 0.000 2.343 47 V HA -0.333 3.787 4.120 0.001 0.000 0.247 47 V C 2.593 178.520 176.094 -0.279 0.000 1.051 47 V CA 2.319 64.452 62.300 -0.277 0.000 1.036 47 V CB -1.109 30.655 31.823 -0.099 0.000 0.654 47 V HN 0.545 nan 8.190 nan 0.000 0.451 48 H N -0.063 118.816 119.070 -0.320 0.000 2.387 48 H HA -0.188 4.368 4.556 0.001 0.000 0.299 48 H C 2.093 177.134 175.328 -0.479 0.000 1.090 48 H CA 1.890 57.681 56.048 -0.428 0.000 1.332 48 H CB 0.138 29.639 29.762 -0.435 0.000 1.386 48 H HN 0.409 nan 8.280 nan 0.000 0.516 49 D N -0.035 120.147 120.400 -0.363 0.000 2.117 49 D HA -0.121 4.519 4.640 0.001 0.000 0.198 49 D C 2.500 178.618 176.300 -0.303 0.000 0.982 49 D CA 0.955 54.773 54.000 -0.303 0.000 0.828 49 D CB -0.634 40.100 40.800 -0.110 0.000 0.967 49 D HN 0.372 nan 8.370 nan 0.000 0.464 50 c N 0.117 118.460 118.600 -0.429 0.000 2.425 50 c HA -0.121 4.449 4.570 0.001 0.000 0.277 50 c C 3.021 176.969 174.090 -0.237 0.000 1.280 50 c CA 0.020 56.130 56.329 -0.364 0.000 1.744 50 c CB -0.960 41.259 42.510 -0.485 0.000 1.989 50 c HN 0.477 nan 8.230 nan 0.000 0.491 51 c N -0.247 118.196 118.600 -0.262 0.000 2.432 51 c HA -0.131 4.439 4.570 0.001 0.000 0.277 51 c C 2.646 176.686 174.090 -0.084 0.000 1.249 51 c CA 1.032 57.249 56.329 -0.187 0.000 1.725 51 c CB -1.472 40.898 42.510 -0.233 0.000 2.028 51 c HN 0.645 nan 8.230 nan 0.000 0.477 52 Y N 1.237 121.326 120.300 -0.351 0.000 2.181 52 Y HA 0.014 4.564 4.550 0.001 0.000 0.288 52 Y C 2.711 178.500 175.900 -0.185 0.000 1.146 52 Y CA 1.431 59.354 58.100 -0.294 0.000 1.164 52 Y CB -1.464 36.792 38.460 -0.340 0.000 0.982 52 Y HN 0.428 nan 8.280 nan 0.000 0.515 53 G N -0.572 108.228 108.800 -0.000 0.000 2.498 53 G HA2 -0.229 3.732 3.960 0.001 0.000 0.219 53 G HA3 -0.229 3.732 3.960 0.001 0.000 0.219 53 G C 1.349 176.223 174.900 -0.043 0.000 1.119 53 G CA 0.648 45.733 45.100 -0.026 0.000 0.766 53 G HN 0.313 nan 8.290 nan 0.000 0.552 54 N N 0.176 118.842 118.700 -0.057 0.000 2.295 54 N HA 0.176 4.916 4.740 0.001 0.000 0.221 54 N C 0.104 175.578 175.510 -0.061 0.000 1.129 54 N CA 0.083 53.098 53.050 -0.059 0.000 0.836 54 N CB 0.485 38.931 38.487 -0.068 0.000 1.040 54 N HN 0.250 nan 8.380 nan 0.000 0.494 55 L N 1.699 122.882 121.223 -0.068 0.000 2.960 55 L HA 0.334 4.675 4.340 0.001 0.000 0.274 55 L C -2.179 174.644 176.870 -0.080 0.000 1.327 55 L CA -1.277 53.512 54.840 -0.086 0.000 0.860 55 L CB 0.843 42.825 42.059 -0.128 0.000 1.239 55 L HN -0.186 nan 8.230 nan 0.000 0.551 68 P HA -0.209 nan 4.420 nan 0.000 0.216 68 P C 0.931 177.995 177.300 -0.393 0.000 1.154 68 P CA 1.460 64.177 63.100 -0.638 0.000 0.865 68 P CB 0.560 31.338 31.700 -1.536 0.000 0.789 69 K N -0.275 119.990 120.400 -0.224 0.000 2.296 69 K HA 0.018 4.338 4.320 0.001 0.000 0.200 69 K C 2.268 178.883 176.600 0.025 0.000 1.048 69 K CA 1.464 57.741 56.287 -0.017 0.000 0.966 69 K CB -0.069 32.449 32.500 0.030 0.000 0.754 69 K HN 0.287 nan 8.250 nan 0.000 0.466 70 S N -0.285 115.416 115.700 0.003 0.000 2.539 70 S HA 0.054 4.524 4.470 0.001 0.000 0.226 70 S C 0.317 174.931 174.600 0.023 0.000 1.054 70 S CA -0.386 57.830 58.200 0.027 0.000 0.910 70 S CB 0.128 63.348 63.200 0.032 0.000 0.818 70 S HN -0.010 nan 8.310 nan 0.000 0.490 71 D N 3.362 123.770 120.400 0.015 0.000 2.417 71 D HA 0.217 4.858 4.640 0.001 0.000 0.250 71 D C 0.045 176.393 176.300 0.081 0.000 1.166 71 D CA 0.299 54.322 54.000 0.039 0.000 0.881 71 D CB 0.503 41.321 40.800 0.028 0.000 1.164 71 D HN 0.160 nan 8.370 nan 0.000 0.467 72 R N 2.082 122.614 120.500 0.054 0.000 2.459 72 R HA 0.402 4.742 4.340 0.001 0.000 0.281 72 R C -0.109 176.252 176.300 0.101 0.000 1.050 72 R CA -0.447 55.659 56.100 0.010 0.000 1.055 72 R CB 0.592 30.885 30.300 -0.012 0.000 1.045 72 R HN 0.534 nan 8.270 nan 0.000 0.495 73 Y N -2.211 118.123 120.300 0.057 0.000 2.670 73 Y HA 0.607 5.157 4.550 0.001 0.000 0.334 73 Y C -1.107 174.850 175.900 0.095 0.000 1.185 73 Y CA -1.327 56.811 58.100 0.064 0.000 1.053 73 Y CB 1.427 39.925 38.460 0.062 0.000 1.298 73 Y HN 0.305 nan 8.280 nan 0.000 0.459 74 K N 0.932 121.548 120.400 0.360 0.000 2.328 74 K HA 0.616 4.936 4.320 0.001 0.000 0.246 74 K C -1.896 174.939 176.600 0.391 0.000 0.955 74 K CA -0.980 55.443 56.287 0.227 0.000 0.817 74 K CB 2.771 35.317 32.500 0.077 0.000 1.208 74 K HN 0.826 nan 8.250 nan 0.000 0.432 75 Y N -1.109 119.293 120.300 0.171 0.000 2.638 75 Y HA 0.544 5.095 4.550 0.001 0.000 0.335 75 Y C -1.400 174.551 175.900 0.083 0.000 1.155 75 Y CA -1.265 56.921 58.100 0.145 0.000 1.046 75 Y CB 1.214 39.798 38.460 0.206 0.000 1.303 75 Y HN 0.585 nan 8.280 nan 0.000 0.460 76 K N 0.797 121.300 120.400 0.172 0.000 2.399 76 K HA 0.778 5.099 4.320 0.001 0.000 0.260 76 K C -1.537 175.174 176.600 0.186 0.000 1.049 76 K CA -1.405 54.908 56.287 0.043 0.000 0.890 76 K CB 2.407 34.920 32.500 0.021 0.000 1.430 76 K HN 0.794 nan 8.250 nan 0.000 0.459 77 R N 0.773 121.335 120.500 0.103 0.000 2.476 77 R HA 0.477 4.817 4.340 0.001 0.000 0.305 77 R C -1.362 174.975 176.300 0.062 0.000 0.965 77 R CA -0.971 55.196 56.100 0.111 0.000 0.867 77 R CB 2.167 32.532 30.300 0.109 0.000 1.176 77 R HN 0.320 nan 8.270 nan 0.000 0.447 78 V N 3.709 123.657 119.914 0.056 0.000 2.487 78 V HA 0.199 4.320 4.120 0.001 0.000 0.298 78 V C 0.160 176.271 176.094 0.029 0.000 1.028 78 V CA -0.958 61.363 62.300 0.036 0.000 0.860 78 V CB 1.635 33.477 31.823 0.031 0.000 0.991 78 V HN 0.884 nan 8.190 nan 0.000 0.427 79 N N 3.847 122.560 118.700 0.022 0.000 2.725 79 N HA -0.223 4.518 4.740 0.001 0.000 0.249 79 N C 1.168 176.689 175.510 0.019 0.000 1.103 79 N CA 1.436 54.496 53.050 0.017 0.000 0.707 79 N CB -1.002 37.494 38.487 0.014 0.000 1.043 79 N HN 1.565 nan 8.380 nan 0.000 0.553 80 G N -2.191 106.624 108.800 0.025 0.000 2.179 80 G HA2 -0.132 3.828 3.960 0.001 0.000 0.260 80 G HA3 -0.132 3.828 3.960 0.001 0.000 0.260 80 G C 0.130 175.050 174.900 0.032 0.000 0.977 80 G CA 0.907 46.024 45.100 0.027 0.000 0.641 80 G HN 1.190 nan 8.290 nan 0.000 0.533 81 A N -0.256 122.584 122.820 0.034 0.000 2.355 81 A HA 0.822 5.143 4.320 0.001 0.000 0.324 81 A C 0.296 177.912 177.584 0.055 0.000 1.117 81 A CA -0.712 51.344 52.037 0.032 0.000 0.785 81 A CB 0.970 19.980 19.000 0.017 0.000 1.254 81 A HN 0.686 nan 8.150 nan 0.000 0.453 82 I N 1.500 122.099 120.570 0.048 0.000 2.618 82 I HA 0.175 4.346 4.170 0.001 0.000 0.284 82 I C -0.604 175.553 176.117 0.068 0.000 1.146 82 I CA 0.270 61.616 61.300 0.076 0.000 1.425 82 I CB 0.862 38.840 38.000 -0.036 0.000 1.383 82 I HN 0.243 nan 8.210 nan 0.000 0.562 83 V N 6.452 126.446 119.914 0.134 0.000 2.443 83 V HA 0.175 4.296 4.120 0.001 0.000 0.293 83 V C -0.237 175.939 176.094 0.137 0.000 1.021 83 V CA -0.711 61.646 62.300 0.095 0.000 0.848 83 V CB 1.474 33.344 31.823 0.079 0.000 0.998 83 V HN 0.815 nan 8.190 nan 0.000 0.424 84 c N 5.068 123.712 118.600 0.074 0.000 2.624 84 c HA 0.208 4.779 4.570 0.001 0.000 0.397 84 c C 1.034 175.169 174.090 0.074 0.000 1.331 84 c CA -0.716 55.659 56.329 0.077 0.000 1.716 84 c CB -0.984 41.505 42.510 -0.036 0.000 2.452 84 c HN 0.734 nan 8.230 nan 0.000 0.586 85 E N 2.320 122.593 120.200 0.121 0.000 2.436 85 E HA 0.045 4.395 4.350 0.001 0.000 0.262 85 E C 0.036 176.665 176.600 0.049 0.000 1.063 85 E CA 0.234 56.684 56.400 0.084 0.000 0.944 85 E CB 0.757 30.518 29.700 0.102 0.000 0.950 85 E HN 0.571 nan 8.360 nan 0.000 0.444 89 T N -1.120 113.442 114.554 0.012 0.000 2.813 89 T HA 0.411 4.761 4.350 0.001 0.000 0.297 89 T C 1.682 176.372 174.700 -0.018 0.000 1.036 89 T CA 1.154 63.254 62.100 -0.001 0.000 1.044 89 T CB 1.354 70.223 68.868 0.002 0.000 0.993 89 T HN 1.158 nan 8.240 nan 0.000 0.535 90 S N -0.229 115.456 115.700 -0.024 0.000 2.370 90 S HA -0.158 4.312 4.470 0.001 0.000 0.226 90 S C 2.173 176.741 174.600 -0.054 0.000 1.033 90 S CA 1.493 59.670 58.200 -0.037 0.000 1.011 90 S CB -1.050 62.130 63.200 -0.034 0.000 0.852 90 S HN 0.806 nan 8.310 nan 0.000 0.457 91 c N 1.479 120.050 118.600 -0.049 0.000 2.432 91 c HA -0.024 4.546 4.570 0.001 0.000 0.277 91 c C 2.584 176.625 174.090 -0.082 0.000 1.249 91 c CA 1.038 57.327 56.329 -0.066 0.000 1.725 91 c CB -1.469 41.011 42.510 -0.051 0.000 2.028 91 c HN 0.702 nan 8.230 nan 0.000 0.477 92 E N 0.866 121.039 120.200 -0.045 0.000 2.085 92 E HA -0.182 4.168 4.350 0.001 0.000 0.194 92 E C 1.818 178.308 176.600 -0.182 0.000 0.994 92 E CA 1.113 57.489 56.400 -0.041 0.000 0.801 92 E CB -0.280 29.460 29.700 0.066 0.000 0.743 92 E HN 0.642 nan 8.360 nan 0.000 0.453 93 N N 1.001 119.626 118.700 -0.125 0.000 2.084 93 N HA -0.119 4.621 4.740 0.001 0.000 0.190 93 N C 1.806 177.203 175.510 -0.189 0.000 1.030 93 N CA 0.993 53.956 53.050 -0.145 0.000 0.849 93 N CB -0.237 38.202 38.487 -0.081 0.000 1.012 93 N HN 0.150 nan 8.380 nan 0.000 0.423 94 R N 0.626 121.033 120.500 -0.155 0.000 2.075 94 R HA 0.086 4.427 4.340 0.001 0.000 0.232 94 R C 2.364 178.551 176.300 -0.188 0.000 1.126 94 R CA 0.737 56.748 56.100 -0.148 0.000 0.963 94 R CB -0.274 29.957 30.300 -0.114 0.000 0.858 94 R HN 0.227 nan 8.270 nan 0.000 0.435 95 I N 0.038 120.467 120.570 -0.235 0.000 2.226 95 I HA -0.371 3.800 4.170 0.001 0.000 0.245 95 I C 2.776 178.671 176.117 -0.369 0.000 1.100 95 I CA 0.970 62.123 61.300 -0.245 0.000 1.374 95 I CB -0.416 37.452 38.000 -0.221 0.000 1.057 95 I HN 0.337 nan 8.210 nan 0.000 0.413 96 c N 1.276 119.433 118.600 -0.738 0.000 2.413 96 c HA -0.166 4.404 4.570 0.001 0.000 0.276 96 c C 2.833 176.707 174.090 -0.359 0.000 1.248 96 c CA 1.220 57.022 56.329 -0.878 0.000 1.742 96 c CB -0.942 41.042 42.510 -0.877 0.000 2.017 96 c HN 0.445 nan 8.230 nan 0.000 0.481 97 E N -0.181 119.864 120.200 -0.259 0.000 2.106 97 E HA -0.154 4.196 4.350 0.001 0.000 0.192 97 E C 2.293 178.806 176.600 -0.144 0.000 0.984 97 E CA 1.480 57.779 56.400 -0.167 0.000 0.806 97 E CB -0.712 28.909 29.700 -0.133 0.000 0.750 97 E HN 0.765 nan 8.360 nan 0.000 0.458 98 c N 1.313 119.833 118.600 -0.134 0.000 2.432 98 c HA -0.122 4.449 4.570 0.001 0.000 0.277 98 c C 2.264 176.296 174.090 -0.097 0.000 1.249 98 c CA 0.647 56.911 56.329 -0.109 0.000 1.725 98 c CB -0.741 41.722 42.510 -0.079 0.000 2.028 98 c HN 0.396 nan 8.230 nan 0.000 0.477 99 D N 0.592 120.914 120.400 -0.130 0.000 2.117 99 D HA -0.134 4.506 4.640 0.001 0.000 0.197 99 D C 2.135 178.370 176.300 -0.107 0.000 0.987 99 D CA 1.092 54.937 54.000 -0.258 0.000 0.829 99 D CB -0.506 40.249 40.800 -0.075 0.000 0.961 99 D HN 0.543 nan 8.370 nan 0.000 0.460 100 K N 0.809 121.136 120.400 -0.122 0.000 2.032 100 K HA -0.142 4.179 4.320 0.001 0.000 0.209 100 K C 2.022 178.541 176.600 -0.136 0.000 1.048 100 K CA 1.504 57.713 56.287 -0.130 0.000 0.927 100 K CB -0.115 32.300 32.500 -0.140 0.000 0.712 100 K HN 0.031 nan 8.250 nan 0.000 0.441 101 A N 0.908 123.642 122.820 -0.142 0.000 1.940 101 A HA -0.110 4.211 4.320 0.001 0.000 0.219 101 A C 2.304 179.752 177.584 -0.228 0.000 1.176 101 A CA 1.944 53.890 52.037 -0.152 0.000 0.631 101 A CB -0.739 18.182 19.000 -0.131 0.000 0.814 101 A HN 0.538 nan 8.150 nan 0.000 0.446 102 A N -0.282 122.360 122.820 -0.296 0.000 1.897 102 A HA 0.258 4.578 4.320 0.001 0.000 0.215 102 A C 2.505 179.598 177.584 -0.818 0.000 1.181 102 A CA 1.802 53.491 52.037 -0.579 0.000 0.620 102 A CB -0.996 17.590 19.000 -0.690 0.000 0.821 102 A HN 1.019 nan 8.150 nan 0.000 0.443 103 A N 0.027 122.607 122.820 -0.400 0.000 1.902 103 A HA -0.097 4.223 4.320 0.001 0.000 0.217 103 A C 2.111 179.569 177.584 -0.211 0.000 1.181 103 A CA 1.586 53.453 52.037 -0.284 0.000 0.623 103 A CB -0.604 18.338 19.000 -0.095 0.000 0.818 103 A HN 0.497 nan 8.150 nan 0.000 0.443 104 I N -1.083 119.379 120.570 -0.181 0.000 2.252 104 I HA -0.260 3.910 4.170 0.001 0.000 0.245 104 I C 2.668 178.720 176.117 -0.109 0.000 1.102 104 I CA 1.063 62.297 61.300 -0.110 0.000 1.385 104 I CB -0.412 37.533 38.000 -0.092 0.000 1.064 104 I HN 0.555 nan 8.210 nan 0.000 0.414 105 c N 0.999 119.483 118.600 -0.193 0.000 2.413 105 c HA -0.222 4.348 4.570 0.001 0.000 0.276 105 c C 2.810 176.882 174.090 -0.030 0.000 1.248 105 c CA 0.731 56.973 56.329 -0.145 0.000 1.742 105 c CB -1.066 41.306 42.510 -0.229 0.000 2.017 105 c HN 0.409 nan 8.230 nan 0.000 0.481 106 F N 2.224 122.094 119.950 -0.134 0.000 2.069 106 F HA -0.070 4.457 4.527 0.000 0.000 0.298 106 F C 2.638 178.403 175.800 -0.058 0.000 1.113 106 F CA 2.062 59.963 58.000 -0.164 0.000 1.214 106 F CB -1.273 37.432 39.000 -0.491 0.000 0.978 106 F HN 0.403 nan 8.300 nan 0.000 0.474 107 R N 0.483 121.060 120.500 0.129 0.000 2.115 107 R HA -0.133 4.207 4.340 0.001 0.000 0.230 107 R C 1.746 178.084 176.300 0.064 0.000 1.111 107 R CA 1.431 57.578 56.100 0.078 0.000 0.976 107 R CB -0.981 29.341 30.300 0.036 0.000 0.870 107 R HN 0.319 nan 8.270 nan 0.000 0.445 108 Q N 0.383 120.212 119.800 0.049 0.000 2.224 108 Q HA 0.003 4.343 4.340 0.001 0.000 0.203 108 Q C 0.735 176.771 176.000 0.061 0.000 0.970 108 Q CA 1.032 56.858 55.803 0.038 0.000 0.865 108 Q CB 0.071 28.820 28.738 0.017 0.000 0.922 108 Q HN 0.478 nan 8.270 nan 0.000 0.445 109 N N -0.155 118.602 118.700 0.096 0.000 2.238 109 N HA 0.125 4.865 4.740 0.001 0.000 0.222 109 N C 0.963 176.564 175.510 0.151 0.000 1.133 109 N CA 0.053 53.174 53.050 0.118 0.000 0.854 109 N CB 0.635 39.203 38.487 0.135 0.000 1.041 109 N HN 0.228 nan 8.380 nan 0.000 0.510 110 L N 0.506 121.809 121.223 0.133 0.000 2.265 110 L HA -0.093 4.248 4.340 0.001 0.000 0.215 110 L C 1.961 178.906 176.870 0.124 0.000 1.117 110 L CA 0.913 55.831 54.840 0.130 0.000 0.782 110 L CB -0.270 41.824 42.059 0.058 0.000 0.914 110 L HN 0.263 nan 8.230 nan 0.000 0.441 111 N N -0.700 118.059 118.700 0.098 0.000 2.512 111 N HA -0.120 4.621 4.740 0.001 0.000 0.183 111 N C 1.044 176.618 175.510 0.106 0.000 1.073 111 N CA 1.289 54.390 53.050 0.085 0.000 0.911 111 N CB 0.306 38.829 38.487 0.060 0.000 0.964 111 N HN 0.353 nan 8.380 nan 0.000 0.447 112 T N -3.432 111.206 114.554 0.140 0.000 3.145 112 T HA 0.059 4.410 4.350 0.001 0.000 0.281 112 T C -0.024 174.801 174.700 0.208 0.000 1.003 112 T CA -0.593 61.595 62.100 0.146 0.000 0.901 112 T CB -0.526 68.415 68.868 0.122 0.000 1.112 112 T HN 0.107 nan 8.240 nan 0.000 0.535 113 Y N 2.926 123.285 120.300 0.099 0.000 2.632 113 Y HA 0.448 4.998 4.550 0.001 0.000 0.329 113 Y C -0.379 175.616 175.900 0.158 0.000 1.174 113 Y CA -0.249 57.925 58.100 0.123 0.000 1.469 113 Y CB 0.385 38.845 38.460 0.000 0.000 1.242 113 Y HN 0.132 nan 8.280 nan 0.000 0.540 114 S N 6.921 122.630 115.700 0.015 0.000 2.498 114 S HA 0.249 4.720 4.470 0.001 0.000 0.317 114 S C 0.695 175.184 174.600 -0.185 0.000 1.090 114 S CA -1.024 57.141 58.200 -0.057 0.000 1.089 114 S CB 1.551 64.636 63.200 -0.192 0.000 0.997 114 S HN 0.773 nan 8.310 nan 0.000 0.470 115 K N 2.326 122.707 120.400 -0.032 0.000 2.218 115 K HA -0.194 4.127 4.320 0.001 0.000 0.205 115 K C 1.916 178.426 176.600 -0.149 0.000 1.046 115 K CA 1.295 57.577 56.287 -0.008 0.000 0.933 115 K CB -0.130 32.392 32.500 0.037 0.000 0.728 115 K HN 0.632 nan 8.250 nan 0.000 0.454 116 K N -0.209 120.018 120.400 -0.289 0.000 2.362 116 K HA -0.142 4.179 4.320 0.001 0.000 0.200 116 K C 0.812 177.191 176.600 -0.368 0.000 1.046 116 K CA 1.249 57.332 56.287 -0.341 0.000 0.952 116 K CB -0.078 32.159 32.500 -0.438 0.000 0.753 116 K HN 0.106 nan 8.250 nan 0.000 0.466 117 Y N 1.220 121.293 120.300 -0.379 0.000 2.466 117 Y HA 0.311 4.862 4.550 0.001 0.000 0.272 117 Y C 0.636 176.188 175.900 -0.579 0.000 1.169 117 Y CA -0.544 57.177 58.100 -0.631 0.000 1.285 117 Y CB -0.198 37.505 38.460 -1.262 0.000 1.078 117 Y HN -0.029 nan 8.280 nan 0.000 0.523 118 M N 0.211 119.691 119.600 -0.199 0.000 2.242 118 M HA 0.151 4.631 4.480 0.001 0.000 0.344 118 M C 0.529 176.852 176.300 0.038 0.000 1.140 118 M CA 0.073 55.355 55.300 -0.031 0.000 1.160 118 M CB 0.634 33.261 32.600 0.045 0.000 1.491 118 M HN 0.132 nan 8.290 nan 0.000 0.459 119 L N 1.091 122.361 121.223 0.077 0.000 3.717 119 L HA -0.270 4.071 4.340 0.001 0.000 0.414 119 L C -0.621 176.302 176.870 0.088 0.000 1.228 119 L CA 0.012 54.900 54.840 0.080 0.000 0.918 119 L CB -2.210 39.880 42.059 0.052 0.000 1.865 119 L HN 0.625 nan 8.230 nan 0.000 0.922 120 Y N 2.395 122.675 120.300 -0.033 0.000 2.544 120 Y HA 0.270 4.820 4.550 0.001 0.000 0.330 120 Y C -1.458 174.420 175.900 -0.037 0.000 1.136 120 Y CA -1.891 56.177 58.100 -0.054 0.000 1.417 120 Y CB 0.678 39.080 38.460 -0.097 0.000 1.229 120 Y HN -0.059 nan 8.280 nan 0.000 0.532 121 P HA 0.010 nan 4.420 nan 0.000 0.266 121 P C -0.569 176.577 177.300 -0.257 0.000 1.215 121 P CA 0.076 63.029 63.100 -0.246 0.000 0.763 121 P CB 0.518 32.065 31.700 -0.255 0.000 0.806 125 L N 1.551 122.267 121.223 -0.846 0.000 2.599 125 L HA 0.202 4.542 4.340 0.001 0.000 0.230 125 L C -0.103 176.661 176.870 -0.177 0.000 1.141 125 L CA 0.285 54.749 54.840 -0.627 0.000 0.877 125 L CB -0.147 41.438 42.059 -0.789 0.000 1.009 125 L HN 0.315 nan 8.230 nan 0.000 0.447 126 c N 1.433 119.971 118.600 -0.104 0.000 2.264 126 c HA 0.552 5.122 4.570 0.001 0.000 0.322 126 c C 0.163 174.238 174.090 -0.024 0.000 1.210 126 c CA -1.016 55.289 56.329 -0.039 0.000 1.539 126 c CB 0.096 42.570 42.510 -0.059 0.000 2.167 126 c HN 0.127 nan 8.230 nan 0.000 0.463 127 K N 1.608 122.006 120.400 -0.004 0.000 2.469 127 K HA 0.807 5.128 4.320 0.001 0.000 0.254 127 K C -0.227 176.391 176.600 0.029 0.000 0.939 127 K CA -0.171 56.127 56.287 0.019 0.000 0.812 127 K CB 2.061 34.580 32.500 0.030 0.000 1.301 127 K HN 1.123 nan 8.250 nan 0.000 0.433 128 G N 1.456 110.282 108.800 0.042 0.000 2.911 128 G HA2 -0.116 3.844 3.960 0.001 0.000 0.686 128 G HA3 -0.116 3.844 3.960 0.001 0.000 0.686 128 G C -1.080 173.868 174.900 0.081 0.000 1.136 128 G CA -0.792 44.340 45.100 0.052 0.000 0.764 128 G HN 0.512 nan 8.290 nan 0.000 0.626 129 E N 0.204 120.457 120.200 0.087 0.000 2.289 129 E HA 0.601 4.951 4.350 0.001 0.000 0.278 129 E C -0.243 176.434 176.600 0.128 0.000 1.032 129 E CA -0.711 55.764 56.400 0.125 0.000 0.854 129 E CB 1.249 31.012 29.700 0.104 0.000 1.046 129 E HN 1.049 nan 8.360 nan 0.000 0.409 130 L N 5.325 126.663 121.223 0.192 0.000 2.316 130 L HA 0.415 4.756 4.340 0.001 0.000 0.280 130 L C -0.638 176.378 176.870 0.243 0.000 1.006 130 L CA -0.599 54.326 54.840 0.143 0.000 0.836 130 L CB 0.713 42.779 42.059 0.013 0.000 1.221 130 L HN 0.396 nan 8.230 nan 0.000 0.418 133 c N 0.000 118.699 118.600 0.166 0.000 2.653 133 c HA 0.000 4.570 4.570 0.001 0.000 0.325 133 c CA 0.000 56.376 56.329 0.078 0.000 1.963 133 c CB 0.000 42.438 42.510 -0.121 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568