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 1b27_1_F DATA FIRST_RESID 2 DATA SEQUENCE KKAVINGEQI RSISDLHQTL KKELALPEYY GENLDALWDA LTGWVEYPLV DATA SEQUENCE LEWRQFEQSK QLTENGAESV LQVFREAKAE GADITIILS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.593 176.600 -0.011 0.000 0.988 2 K CA 0.000 56.274 56.287 -0.021 0.000 0.838 2 K CB 0.000 32.475 32.500 -0.041 0.000 1.064 3 K N 1.719 122.111 120.400 -0.013 0.000 2.307 3 K HA 0.788 5.108 4.320 0.000 0.000 0.263 3 K C -0.388 176.197 176.600 -0.026 0.000 0.973 3 K CA -0.258 56.022 56.287 -0.012 0.000 0.846 3 K CB 1.573 34.068 32.500 -0.008 0.000 1.100 3 K HN 0.972 nan 8.250 nan 0.000 0.438 4 A N 3.700 126.500 122.820 -0.034 0.000 2.301 4 A HA 0.552 4.872 4.320 0.000 0.000 0.312 4 A C -0.919 176.613 177.584 -0.085 0.000 1.182 4 A CA -0.638 51.362 52.037 -0.062 0.000 0.826 4 A CB 1.249 20.210 19.000 -0.065 0.000 1.134 4 A HN 0.476 nan 8.150 nan 0.000 0.501 5 V N 3.342 123.198 119.914 -0.096 0.000 2.656 5 V HA 0.482 4.602 4.120 0.000 0.000 0.307 5 V C -0.634 175.365 176.094 -0.158 0.000 1.051 5 V CA -0.248 61.992 62.300 -0.100 0.000 0.893 5 V CB 1.730 33.518 31.823 -0.058 0.000 0.999 5 V HN 0.757 nan 8.190 nan 0.000 0.426 6 I N 3.771 124.217 120.570 -0.207 0.000 2.439 6 I HA 0.390 4.560 4.170 0.000 0.000 0.285 6 I C -0.371 175.658 176.117 -0.147 0.000 1.021 6 I CA -0.384 60.737 61.300 -0.298 0.000 1.091 6 I CB 1.690 39.262 38.000 -0.713 0.000 1.242 6 I HN 0.567 nan 8.210 nan 0.000 0.439 7 N N 4.737 123.385 118.700 -0.088 0.000 2.555 7 N HA 0.166 4.906 4.740 0.000 0.000 0.244 7 N C 1.410 176.923 175.510 0.005 0.000 1.114 7 N CA -0.076 52.965 53.050 -0.015 0.000 0.963 7 N CB 1.307 39.786 38.487 -0.013 0.000 1.276 7 N HN 0.836 nan 8.380 nan 0.000 0.510 8 G N 2.084 110.936 108.800 0.086 0.000 2.503 8 G HA2 -0.372 3.588 3.960 0.000 0.000 0.221 8 G HA3 -0.372 3.588 3.960 0.000 0.000 0.221 8 G C 1.464 176.399 174.900 0.059 0.000 1.131 8 G CA 0.819 46.000 45.100 0.135 0.000 0.756 8 G HN 0.644 nan 8.290 nan 0.000 0.572 9 E N 0.459 120.686 120.200 0.044 0.000 2.268 9 E HA -0.137 4.213 4.350 0.000 0.000 0.195 9 E C 1.891 178.496 176.600 0.009 0.000 0.995 9 E CA 0.930 57.344 56.400 0.022 0.000 0.836 9 E CB -0.407 29.306 29.700 0.021 0.000 0.763 9 E HN 0.425 nan 8.360 nan 0.000 0.491 10 Q N 0.319 120.119 119.800 0.001 0.000 2.432 10 Q HA 0.129 4.469 4.340 0.000 0.000 0.205 10 Q C 0.550 176.542 176.000 -0.014 0.000 0.945 10 Q CA 0.124 55.921 55.803 -0.009 0.000 0.924 10 Q CB 0.330 29.056 28.738 -0.018 0.000 1.016 10 Q HN 0.318 nan 8.270 nan 0.000 0.503 11 I N 2.371 122.934 120.570 -0.012 0.000 2.436 11 I HA 0.028 4.198 4.170 0.000 0.000 0.289 11 I C 1.052 177.165 176.117 -0.006 0.000 1.083 11 I CA 0.298 61.589 61.300 -0.015 0.000 1.372 11 I CB 0.606 38.597 38.000 -0.015 0.000 1.408 11 I HN -0.023 nan 8.210 nan 0.000 0.516 12 R N 3.620 124.118 120.500 -0.004 0.000 2.437 12 R HA 0.214 4.554 4.340 0.000 0.000 0.257 12 R C 0.242 176.545 176.300 0.005 0.000 0.927 12 R CA 0.014 56.114 56.100 -0.000 0.000 1.078 12 R CB 0.171 30.471 30.300 0.001 0.000 1.161 12 R HN 0.738 nan 8.270 nan 0.000 0.529 13 S N -1.316 114.390 115.700 0.009 0.000 2.615 13 S HA 0.202 4.672 4.470 0.000 0.000 0.268 13 S C 0.428 175.047 174.600 0.031 0.000 1.146 13 S CA -0.814 57.398 58.200 0.021 0.000 0.818 13 S CB 0.589 63.803 63.200 0.024 0.000 1.111 13 S HN -0.090 nan 8.310 nan 0.000 0.465 14 I N 1.824 122.427 120.570 0.053 0.000 2.361 14 I HA 0.007 4.177 4.170 0.000 0.000 0.251 14 I C 2.285 178.483 176.117 0.135 0.000 1.133 14 I CA 2.023 63.377 61.300 0.090 0.000 1.413 14 I CB -0.666 37.409 38.000 0.125 0.000 1.073 14 I HN 0.779 nan 8.210 nan 0.000 0.424 15 S N 0.263 116.029 115.700 0.110 0.000 2.370 15 S HA -0.212 4.259 4.470 0.000 0.000 0.226 15 S C 1.698 176.350 174.600 0.087 0.000 1.033 15 S CA 1.757 60.022 58.200 0.109 0.000 1.011 15 S CB -0.422 62.813 63.200 0.057 0.000 0.852 15 S HN 0.552 nan 8.310 nan 0.000 0.457 16 D N 0.798 121.223 120.400 0.042 0.000 2.117 16 D HA -0.065 4.576 4.640 0.000 0.000 0.197 16 D C 1.820 178.113 176.300 -0.012 0.000 0.987 16 D CA 0.552 54.560 54.000 0.013 0.000 0.829 16 D CB -0.413 40.384 40.800 -0.004 0.000 0.961 16 D HN 0.244 nan 8.370 nan 0.000 0.460 17 L N 0.588 121.789 121.223 -0.037 0.000 2.017 17 L HA -0.161 4.179 4.340 0.000 0.000 0.208 17 L C 2.092 178.881 176.870 -0.136 0.000 1.073 17 L CA 1.881 56.642 54.840 -0.132 0.000 0.745 17 L CB -0.739 41.226 42.059 -0.156 0.000 0.894 17 L HN 0.175 nan 8.230 nan 0.000 0.432 18 H N -0.734 118.379 119.070 0.071 0.000 2.357 18 H HA -0.123 4.433 4.556 0.000 0.000 0.301 18 H C 2.225 177.647 175.328 0.157 0.000 1.082 18 H CA 1.817 57.967 56.048 0.169 0.000 1.342 18 H CB 0.015 29.870 29.762 0.155 0.000 1.389 18 H HN 0.509 nan 8.280 nan 0.000 0.511 19 Q N -0.284 119.627 119.800 0.186 0.000 2.124 19 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 19 Q C 2.290 178.309 176.000 0.032 0.000 0.977 19 Q CA 1.947 57.812 55.803 0.103 0.000 0.850 19 Q CB 0.062 28.839 28.738 0.064 0.000 0.901 19 Q HN 0.332 nan 8.270 nan 0.000 0.429 20 T N 0.874 115.420 114.554 -0.013 0.000 2.708 20 T HA -0.096 4.255 4.350 0.000 0.000 0.266 20 T C 1.746 176.399 174.700 -0.079 0.000 1.037 20 T CA 0.895 62.955 62.100 -0.066 0.000 1.146 20 T CB -0.176 68.620 68.868 -0.121 0.000 0.865 20 T HN 0.181 nan 8.240 nan 0.000 0.435 21 L N 0.828 122.007 121.223 -0.074 0.000 2.083 21 L HA -0.071 4.269 4.340 0.000 0.000 0.209 21 L C 2.698 179.495 176.870 -0.122 0.000 1.083 21 L CA 1.235 56.028 54.840 -0.077 0.000 0.752 21 L CB -0.460 41.591 42.059 -0.013 0.000 0.899 21 L HN 0.226 nan 8.230 nan 0.000 0.433 22 K N 0.360 120.696 120.400 -0.107 0.000 2.057 22 K HA -0.193 4.127 4.320 0.000 0.000 0.207 22 K C 2.355 178.886 176.600 -0.116 0.000 1.049 22 K CA 1.539 57.716 56.287 -0.183 0.000 0.931 22 K CB 0.134 32.615 32.500 -0.030 0.000 0.714 22 K HN 0.070 nan 8.250 nan 0.000 0.440 23 K N 0.720 121.081 120.400 -0.065 0.000 2.001 23 K HA -0.055 4.266 4.320 0.000 0.000 0.208 23 K C 2.049 178.617 176.600 -0.054 0.000 1.048 23 K CA 1.431 57.688 56.287 -0.051 0.000 0.932 23 K CB -0.607 31.871 32.500 -0.037 0.000 0.715 23 K HN 0.358 nan 8.250 nan 0.000 0.437 24 E N 0.580 120.742 120.200 -0.064 0.000 2.118 24 E HA -0.076 4.274 4.350 0.000 0.000 0.195 24 E C 1.876 178.445 176.600 -0.051 0.000 0.992 24 E CA 1.157 57.521 56.400 -0.061 0.000 0.804 24 E CB -0.135 29.517 29.700 -0.080 0.000 0.741 24 E HN 0.367 nan 8.360 nan 0.000 0.458 25 L N -0.387 120.800 121.223 -0.059 0.000 2.640 25 L HA 0.273 4.613 4.340 0.000 0.000 0.230 25 L C 0.584 177.441 176.870 -0.021 0.000 1.123 25 L CA 0.088 54.901 54.840 -0.045 0.000 0.900 25 L CB 0.090 42.118 42.059 -0.052 0.000 1.146 25 L HN -0.054 nan 8.230 nan 0.000 0.484 26 A N 0.914 123.719 122.820 -0.026 0.000 2.610 26 A HA -0.198 4.122 4.320 0.000 0.000 0.299 26 A C 0.281 177.934 177.584 0.114 0.000 1.487 26 A CA 0.441 52.495 52.037 0.029 0.000 0.743 26 A CB -2.344 16.680 19.000 0.040 0.000 1.070 26 A HN 0.340 nan 8.150 nan 0.000 0.439 27 L N 0.026 121.187 121.223 -0.104 0.000 2.466 27 L HA 0.430 4.770 4.340 0.000 0.000 0.257 27 L C -1.433 175.155 176.870 -0.470 0.000 1.189 27 L CA -2.181 52.422 54.840 -0.395 0.000 0.813 27 L CB -0.008 41.627 42.059 -0.707 0.000 1.118 27 L HN 0.244 nan 8.230 nan 0.000 0.471 28 P HA 0.054 nan 4.420 nan 0.000 0.269 28 P C 0.424 177.336 177.300 -0.646 0.000 1.217 28 P CA 0.107 62.545 63.100 -1.104 0.000 0.783 28 P CB 0.433 30.778 31.700 -2.258 0.000 0.898 29 E N 1.312 121.254 120.200 -0.430 0.000 2.150 29 E HA -0.216 4.134 4.350 0.000 0.000 0.193 29 E C 1.564 178.084 176.600 -0.133 0.000 0.985 29 E CA 1.689 57.978 56.400 -0.184 0.000 0.814 29 E CB -1.665 nan 29.700 nan 0.000 0.752 29 E HN 0.765 nan 8.360 nan 0.000 0.466 30 Y N -1.880 118.376 120.300 -0.073 0.000 2.583 30 Y HA 0.229 4.779 4.550 0.000 0.000 0.293 30 Y C 1.011 176.873 175.900 -0.064 0.000 1.157 30 Y CA -0.959 57.101 58.100 -0.068 0.000 1.315 30 Y CB -1.230 37.184 38.460 -0.077 0.000 1.021 30 Y HN 0.208 nan 8.280 nan 0.000 0.536 31 Y N 3.391 123.507 120.300 -0.306 0.000 2.921 31 Y HA -0.008 4.542 4.550 0.000 0.000 0.366 31 Y C 1.588 177.451 175.900 -0.063 0.000 1.280 31 Y CA 0.224 58.198 58.100 -0.210 0.000 1.630 31 Y CB 0.434 38.732 38.460 -0.269 0.000 1.151 31 Y HN 0.349 nan 8.280 nan 0.000 0.552 32 G N 4.085 112.632 108.800 -0.421 0.000 2.625 32 G HA2 -0.129 3.831 3.960 0.000 0.000 0.214 32 G HA3 -0.129 3.831 3.960 0.000 0.000 0.214 32 G C 0.246 174.719 174.900 -0.711 0.000 1.132 32 G CA 0.400 45.240 45.100 -0.434 0.000 0.782 32 G HN 0.918 nan 8.290 nan 0.000 0.538 33 E N -0.538 118.806 120.200 -1.427 0.000 2.252 33 E HA -0.248 4.102 4.350 0.000 0.000 0.218 33 E C -0.209 175.717 176.600 -1.123 0.000 1.253 33 E CA 0.690 56.380 56.400 -1.185 0.000 0.705 33 E CB -2.011 27.379 29.700 -0.517 0.000 1.172 33 E HN 0.868 nan 8.360 nan 0.000 0.369 34 N N -1.662 116.512 118.700 -0.876 0.000 2.732 34 N HA 0.419 5.159 4.740 0.000 0.000 0.259 34 N C 0.320 175.757 175.510 -0.121 0.000 1.402 34 N CA -1.013 51.777 53.050 -0.432 0.000 0.829 34 N CB 0.502 38.847 38.487 -0.237 0.000 1.495 34 N HN -0.057 nan 8.380 nan 0.000 0.511 35 L N -0.534 120.713 121.223 0.041 0.000 2.083 35 L HA -0.100 4.240 4.340 0.000 0.000 0.209 35 L C 0.945 177.906 176.870 0.151 0.000 1.083 35 L CA 1.356 56.286 54.840 0.150 0.000 0.752 35 L CB -0.426 41.708 42.059 0.125 0.000 0.899 35 L HN 0.646 nan 8.230 nan 0.000 0.433 36 D N 0.244 120.698 120.400 0.091 0.000 2.117 36 D HA -0.124 4.516 4.640 0.000 0.000 0.198 36 D C 2.258 178.662 176.300 0.173 0.000 0.982 36 D CA 1.478 55.555 54.000 0.127 0.000 0.828 36 D CB 0.043 40.880 40.800 0.062 0.000 0.967 36 D HN 0.291 nan 8.370 nan 0.000 0.464 37 A N 1.108 123.980 122.820 0.086 0.000 1.908 37 A HA -0.164 4.156 4.320 0.000 0.000 0.218 37 A C 2.187 179.948 177.584 0.295 0.000 1.181 37 A CA 1.062 53.166 52.037 0.113 0.000 0.627 37 A CB -0.741 18.172 19.000 -0.145 0.000 0.818 37 A HN 0.229 nan 8.150 nan 0.000 0.445 38 L N -0.776 120.646 121.223 0.331 0.000 1.989 38 L HA -0.163 4.177 4.340 0.000 0.000 0.211 38 L C 2.323 179.318 176.870 0.208 0.000 1.071 38 L CA 2.308 57.353 54.840 0.342 0.000 0.749 38 L CB -0.798 41.464 42.059 0.338 0.000 0.890 38 L HN 0.696 nan 8.230 nan 0.000 0.431 39 W N 0.484 121.814 121.300 0.051 0.000 2.338 39 W HA -0.308 4.352 4.660 0.000 0.000 0.304 39 W C 2.152 178.703 176.519 0.053 0.000 1.212 39 W CA 1.898 59.258 57.345 0.025 0.000 1.264 39 W CB -0.258 29.223 29.460 0.035 0.000 1.142 39 W HN 0.438 nan 8.180 nan 0.000 0.512 40 D N 0.363 120.824 120.400 0.101 0.000 2.092 40 D HA -0.193 4.447 4.640 0.000 0.000 0.193 40 D C 2.380 178.676 176.300 -0.007 0.000 0.994 40 D CA 2.721 56.730 54.000 0.015 0.000 0.828 40 D CB -0.564 40.310 40.800 0.124 0.000 0.963 40 D HN 0.066 nan 8.370 nan 0.000 0.450 41 A N 0.248 123.094 122.820 0.043 0.000 1.883 41 A HA -0.151 4.169 4.320 0.000 0.000 0.217 41 A C 2.508 180.099 177.584 0.013 0.000 1.186 41 A CA 1.464 53.519 52.037 0.030 0.000 0.624 41 A CB -0.974 17.969 19.000 -0.095 0.000 0.822 41 A HN 0.391 nan 8.150 nan 0.000 0.444 42 L N -0.392 120.774 121.223 -0.094 0.000 2.046 42 L HA -0.141 4.199 4.340 0.000 0.000 0.208 42 L C 2.720 179.556 176.870 -0.057 0.000 1.077 42 L CA 1.901 56.683 54.840 -0.098 0.000 0.747 42 L CB -0.828 41.108 42.059 -0.205 0.000 0.896 42 L HN 0.665 nan 8.230 nan 0.000 0.432 43 T N -4.360 110.019 114.554 -0.290 0.000 3.107 43 T HA 0.177 4.527 4.350 0.000 0.000 0.249 43 T C 1.081 175.716 174.700 -0.109 0.000 1.096 43 T CA 0.528 62.448 62.100 -0.300 0.000 1.012 43 T CB 0.512 68.974 68.868 -0.678 0.000 0.977 43 T HN 0.346 nan 8.240 nan 0.000 0.527 44 G N -0.730 108.064 108.800 -0.010 0.000 5.432 44 G HA2 0.341 4.301 3.960 0.000 0.000 0.221 44 G HA3 0.341 4.301 3.960 0.000 0.000 0.221 44 G C -0.005 175.014 174.900 0.198 0.000 0.809 44 G CA -0.297 44.844 45.100 0.068 0.000 0.700 44 G HN 0.342 nan 8.290 nan 0.000 0.367 45 W N 0.450 121.720 121.300 -0.050 0.000 5.450 45 W HA 0.181 4.841 4.660 0.000 0.000 0.164 45 W C 0.326 176.776 176.519 -0.115 0.000 1.291 45 W CA 1.026 58.334 57.345 -0.062 0.000 1.920 45 W CB 0.067 29.489 29.460 -0.064 0.000 0.571 45 W HN 0.213 nan 8.180 nan 0.000 1.104 46 V N 2.673 122.635 119.914 0.080 0.000 3.287 46 V HA 0.185 4.306 4.120 0.000 0.000 0.306 46 V C 0.040 175.913 176.094 -0.368 0.000 1.103 46 V CA -0.043 62.173 62.300 -0.141 0.000 1.159 46 V CB 0.457 32.137 31.823 -0.238 0.000 1.036 46 V HN 0.274 nan 8.190 nan 0.000 0.487 47 E N 1.462 121.441 120.200 -0.368 0.000 2.283 47 E HA 0.605 4.955 4.350 0.000 0.000 0.267 47 E C -1.536 174.783 176.600 -0.468 0.000 1.045 47 E CA -0.743 55.472 56.400 -0.308 0.000 0.884 47 E CB 1.096 30.687 29.700 -0.182 0.000 1.106 47 E HN 0.693 nan 8.360 nan 0.000 0.408 48 Y N 0.029 120.314 120.300 -0.026 0.000 2.536 48 Y HA 0.385 4.935 4.550 0.000 0.000 0.347 48 Y C -2.027 173.866 175.900 -0.011 0.000 1.000 48 Y CA -2.475 55.619 58.100 -0.009 0.000 1.051 48 Y CB 1.114 39.568 38.460 -0.011 0.000 1.259 48 Y HN 0.573 nan 8.280 nan 0.000 0.468 49 P HA 0.283 nan 4.420 nan 0.000 0.272 49 P C -1.275 176.125 177.300 0.167 0.000 1.223 49 P CA -0.385 62.848 63.100 0.221 0.000 0.784 49 P CB 0.966 32.738 31.700 0.121 0.000 0.923 50 L N 1.485 122.862 121.223 0.257 0.000 2.362 50 L HA 0.585 4.925 4.340 0.000 0.000 0.271 50 L C -1.230 175.726 176.870 0.143 0.000 1.002 50 L CA -0.950 53.973 54.840 0.138 0.000 0.818 50 L CB 2.006 44.134 42.059 0.115 0.000 1.298 50 L HN 0.046 nan 8.230 nan 0.000 0.420 51 V N 5.394 125.358 119.914 0.083 0.000 2.407 51 V HA 0.388 4.508 4.120 0.000 0.000 0.291 51 V C -0.592 175.520 176.094 0.029 0.000 1.018 51 V CA -0.505 61.831 62.300 0.060 0.000 0.842 51 V CB 1.577 33.422 31.823 0.037 0.000 0.996 51 V HN 0.580 nan 8.190 nan 0.000 0.426 52 L N 4.652 125.879 121.223 0.007 0.000 2.298 52 L HA 0.612 4.952 4.340 0.000 0.000 0.284 52 L C -0.162 176.685 176.870 -0.039 0.000 1.013 52 L CA 0.090 54.882 54.840 -0.081 0.000 0.824 52 L CB 1.391 43.288 42.059 -0.270 0.000 1.221 52 L HN 0.808 nan 8.230 nan 0.000 0.418 53 E N 5.325 125.508 120.200 -0.028 0.000 2.114 53 E HA 0.155 4.506 4.350 0.000 0.000 0.266 53 E C -1.776 174.868 176.600 0.073 0.000 0.896 53 E CA -0.653 55.767 56.400 0.033 0.000 0.750 53 E CB 0.702 30.416 29.700 0.023 0.000 1.121 53 E HN 0.654 nan 8.360 nan 0.000 0.413 54 W N 6.677 127.952 121.300 -0.041 0.000 2.282 54 W HA 0.356 5.016 4.660 0.000 0.000 0.322 54 W C -0.689 175.858 176.519 0.046 0.000 1.011 54 W CA -1.022 56.327 57.345 0.007 0.000 1.392 54 W CB 0.664 30.157 29.460 0.054 0.000 1.215 54 W HN 0.595 nan 8.180 nan 0.000 0.394 55 R N 4.158 124.874 120.500 0.360 0.000 2.457 55 R HA 0.209 4.550 4.340 0.000 0.000 0.284 55 R C 0.397 176.872 176.300 0.292 0.000 1.024 55 R CA -0.522 55.724 56.100 0.244 0.000 1.025 55 R CB 0.729 31.105 30.300 0.126 0.000 1.063 55 R HN 0.237 nan 8.270 nan 0.000 0.493 56 Q N 1.225 121.138 119.800 0.189 0.000 2.451 56 Q HA -0.266 4.074 4.340 0.000 0.000 0.305 56 Q C 0.293 176.396 176.000 0.172 0.000 1.345 56 Q CA 0.565 56.456 55.803 0.147 0.000 0.854 56 Q CB -1.983 26.819 28.738 0.107 0.000 1.162 56 Q HN 0.769 nan 8.270 nan 0.000 0.440 57 F N 1.493 121.444 119.950 0.003 0.000 2.043 57 F HA -0.294 4.233 4.527 0.000 0.000 0.297 57 F C 2.188 177.929 175.800 -0.098 0.000 1.118 57 F CA 2.627 60.505 58.000 -0.204 0.000 1.202 57 F CB 0.069 38.806 39.000 -0.438 0.000 0.965 57 F HN 0.285 nan 8.300 nan 0.000 0.482 58 E N 0.266 120.487 120.200 0.035 0.000 2.097 58 E HA -0.278 4.072 4.350 0.000 0.000 0.196 58 E C 2.439 178.983 176.600 -0.093 0.000 1.000 58 E CA 2.268 58.652 56.400 -0.026 0.000 0.804 58 E CB -0.726 29.005 29.700 0.052 0.000 0.740 58 E HN 0.615 nan 8.360 nan 0.000 0.454 59 Q N -0.216 119.559 119.800 -0.043 0.000 2.096 59 Q HA -0.177 4.163 4.340 0.000 0.000 0.204 59 Q C 2.292 178.256 176.000 -0.059 0.000 0.982 59 Q CA 2.392 58.177 55.803 -0.031 0.000 0.850 59 Q CB -1.343 27.398 28.738 0.005 0.000 0.901 59 Q HN 0.499 nan 8.270 nan 0.000 0.422 60 S N -0.528 115.124 115.700 -0.080 0.000 2.481 60 S HA -0.057 4.413 4.470 0.000 0.000 0.231 60 S C 1.967 176.469 174.600 -0.164 0.000 0.996 60 S CA 1.145 59.310 58.200 -0.057 0.000 0.942 60 S CB -0.026 63.241 63.200 0.112 0.000 0.768 60 S HN 0.672 nan 8.310 nan 0.000 0.520 61 K N 1.207 121.412 120.400 -0.325 0.000 2.025 61 K HA -0.109 4.211 4.320 0.000 0.000 0.207 61 K C 2.547 179.074 176.600 -0.122 0.000 1.049 61 K CA 1.280 57.387 56.287 -0.301 0.000 0.933 61 K CB -0.324 31.974 32.500 -0.337 0.000 0.714 61 K HN 0.514 nan 8.250 nan 0.000 0.438 62 Q N -0.049 119.697 119.800 -0.089 0.000 2.096 62 Q HA -0.188 4.152 4.340 0.000 0.000 0.208 62 Q C 1.244 177.227 176.000 -0.029 0.000 0.993 62 Q CA 2.045 57.822 55.803 -0.044 0.000 0.862 62 Q CB -0.146 28.572 28.738 -0.032 0.000 0.915 62 Q HN 0.310 nan 8.270 nan 0.000 0.416 63 L N -0.451 120.755 121.223 -0.029 0.000 3.073 63 L HA 0.340 4.681 4.340 0.000 0.000 0.242 63 L C 0.909 177.775 176.870 -0.006 0.000 1.317 63 L CA 0.762 55.595 54.840 -0.013 0.000 1.081 63 L CB 0.595 42.648 42.059 -0.009 0.000 1.456 63 L HN 0.195 nan 8.230 nan 0.000 0.525 64 T N -2.535 112.014 114.554 -0.008 0.000 3.416 64 T HA 0.294 4.644 4.350 0.000 0.000 0.298 64 T C 0.952 175.662 174.700 0.016 0.000 0.874 64 T CA 1.042 63.148 62.100 0.009 0.000 0.901 64 T CB 0.309 69.178 68.868 0.002 0.000 1.215 64 T HN 0.771 nan 8.240 nan 0.000 0.677 65 E N 0.144 120.348 120.200 0.006 0.000 3.056 65 E HA -0.350 4.000 4.350 0.000 0.000 0.385 65 E C 1.171 177.782 176.600 0.018 0.000 1.474 65 E CA 1.808 58.216 56.400 0.012 0.000 1.245 65 E CB -1.798 27.915 29.700 0.020 0.000 1.631 65 E HN 0.737 nan 8.360 nan 0.000 0.513 66 N N 1.488 120.208 118.700 0.034 0.000 2.336 66 N HA 0.357 5.097 4.740 0.000 0.000 0.189 66 N C 1.813 177.367 175.510 0.073 0.000 1.113 66 N CA 1.622 54.701 53.050 0.048 0.000 0.858 66 N CB -0.373 38.143 38.487 0.048 0.000 0.970 66 N HN 0.801 nan 8.380 nan 0.000 0.471 67 G N 0.354 109.198 108.800 0.074 0.000 2.459 67 G HA2 0.029 3.989 3.960 0.000 0.000 0.217 67 G HA3 0.029 3.989 3.960 0.000 0.000 0.217 67 G C 1.955 176.949 174.900 0.158 0.000 1.183 67 G CA 1.627 46.794 45.100 0.111 0.000 0.776 67 G HN 0.778 nan 8.290 nan 0.000 0.552 68 A N 0.388 123.281 122.820 0.122 0.000 1.908 68 A HA -0.061 4.259 4.320 0.000 0.000 0.218 68 A C 2.253 179.998 177.584 0.267 0.000 1.181 68 A CA 2.294 54.442 52.037 0.185 0.000 0.627 68 A CB -0.429 18.428 19.000 -0.238 0.000 0.818 68 A HN 0.325 nan 8.150 nan 0.000 0.445 69 E N 0.266 120.604 120.200 0.230 0.000 2.031 69 E HA -0.092 4.258 4.350 0.000 0.000 0.193 69 E C 2.407 179.128 176.600 0.202 0.000 0.994 69 E CA 1.455 58.003 56.400 0.247 0.000 0.800 69 E CB -0.535 29.261 29.700 0.159 0.000 0.752 69 E HN 0.499 nan 8.360 nan 0.000 0.447 70 S N -0.470 115.341 115.700 0.184 0.000 2.370 70 S HA -0.136 4.334 4.470 0.000 0.000 0.226 70 S C 2.086 176.839 174.600 0.254 0.000 1.033 70 S CA 1.174 59.480 58.200 0.178 0.000 1.011 70 S CB -0.268 63.024 63.200 0.154 0.000 0.852 70 S HN 0.097 nan 8.310 nan 0.000 0.457 71 V N 1.815 121.931 119.914 0.337 0.000 2.270 71 V HA -0.135 3.985 4.120 0.000 0.000 0.245 71 V C 2.257 178.724 176.094 0.623 0.000 1.043 71 V CA 1.600 64.175 62.300 0.459 0.000 1.014 71 V CB -0.688 31.425 31.823 0.483 0.000 0.645 71 V HN 0.380 nan 8.190 nan 0.000 0.447 72 L N 0.785 122.366 121.223 0.597 0.000 1.990 72 L HA -0.254 4.086 4.340 0.000 0.000 0.213 72 L C 2.692 179.780 176.870 0.363 0.000 1.072 72 L CA 2.822 57.939 54.840 0.462 0.000 0.755 72 L CB -1.189 40.898 42.059 0.048 0.000 0.889 72 L HN 0.470 nan 8.230 nan 0.000 0.432 73 Q N -1.399 118.548 119.800 0.245 0.000 2.224 73 Q HA -0.089 4.251 4.340 0.000 0.000 0.203 73 Q C 2.123 178.253 176.000 0.218 0.000 0.970 73 Q CA 1.544 57.454 55.803 0.179 0.000 0.865 73 Q CB -1.074 27.726 28.738 0.103 0.000 0.922 73 Q HN 0.595 nan 8.270 nan 0.000 0.445 74 V N 0.017 120.092 119.914 0.268 0.000 2.407 74 V HA -0.120 4.000 4.120 0.000 0.000 0.248 74 V C 2.106 178.363 176.094 0.270 0.000 1.055 74 V CA 2.090 64.537 62.300 0.245 0.000 1.049 74 V CB -0.871 31.090 31.823 0.230 0.000 0.662 74 V HN 0.574 nan 8.190 nan 0.000 0.455 75 F N 0.549 120.661 119.950 0.270 0.000 2.134 75 F HA -0.118 4.409 4.527 0.000 0.000 0.299 75 F C 2.618 178.543 175.800 0.208 0.000 1.097 75 F CA 1.586 59.733 58.000 0.245 0.000 1.264 75 F CB -0.381 38.760 39.000 0.235 0.000 1.001 75 F HN 0.003 nan 8.300 nan 0.000 0.479 76 R N -0.121 120.586 120.500 0.345 0.000 2.115 76 R HA -0.131 4.209 4.340 0.000 0.000 0.230 76 R C 2.013 178.427 176.300 0.190 0.000 1.111 76 R CA 1.272 57.503 56.100 0.218 0.000 0.976 76 R CB -0.490 29.896 30.300 0.142 0.000 0.870 76 R HN 0.386 nan 8.270 nan 0.000 0.445 77 E N 0.805 121.132 120.200 0.212 0.000 2.047 77 E HA -0.136 4.214 4.350 0.000 0.000 0.191 77 E C 2.080 178.887 176.600 0.345 0.000 0.987 77 E CA 1.027 57.550 56.400 0.205 0.000 0.799 77 E CB -0.026 29.737 29.700 0.104 0.000 0.752 77 E HN 0.334 nan 8.360 nan 0.000 0.449 78 A N 1.486 124.584 122.820 0.464 0.000 1.940 78 A HA -0.258 4.062 4.320 0.000 0.000 0.219 78 A C 2.023 179.691 177.584 0.140 0.000 1.176 78 A CA 1.811 54.023 52.037 0.292 0.000 0.631 78 A CB -0.410 18.651 19.000 0.102 0.000 0.814 78 A HN 0.098 nan 8.150 nan 0.000 0.446 79 K N -0.340 120.156 120.400 0.160 0.000 2.026 79 K HA -0.077 4.244 4.320 0.000 0.000 0.208 79 K C 2.152 178.797 176.600 0.075 0.000 1.048 79 K CA 1.242 57.592 56.287 0.104 0.000 0.929 79 K CB -0.367 32.213 32.500 0.134 0.000 0.713 79 K HN 0.348 nan 8.250 nan 0.000 0.439 80 A N 1.285 124.163 122.820 0.097 0.000 1.940 80 A HA -0.198 4.122 4.320 0.000 0.000 0.219 80 A C 1.702 179.326 177.584 0.066 0.000 1.176 80 A CA 1.772 53.854 52.037 0.074 0.000 0.631 80 A CB -0.445 18.601 19.000 0.077 0.000 0.814 80 A HN 0.495 nan 8.150 nan 0.000 0.446 81 E N -2.035 118.220 120.200 0.091 0.000 2.482 81 E HA 0.184 4.534 4.350 0.000 0.000 0.196 81 E C 1.232 177.842 176.600 0.016 0.000 1.047 81 E CA 0.382 56.827 56.400 0.074 0.000 0.869 81 E CB -0.050 29.730 29.700 0.133 0.000 0.836 81 E HN 0.766 nan 8.360 nan 0.000 0.520 82 G N 0.669 109.461 108.800 -0.012 0.000 2.296 82 G HA2 -0.205 3.755 3.960 0.000 0.000 0.188 82 G HA3 -0.205 3.755 3.960 0.000 0.000 0.188 82 G C 0.395 175.212 174.900 -0.138 0.000 1.000 82 G CA -0.239 44.828 45.100 -0.056 0.000 0.672 82 G HN 0.409 nan 8.290 nan 0.000 0.483 83 A N 0.663 123.362 122.820 -0.202 0.000 2.540 83 A HA 0.420 4.740 4.320 0.000 0.000 0.239 83 A C 0.388 177.778 177.584 -0.324 0.000 1.061 83 A CA 0.890 52.653 52.037 -0.456 0.000 0.758 83 A CB 0.220 18.958 19.000 -0.436 0.000 0.991 83 A HN 0.319 nan 8.150 nan 0.000 0.502 84 D N 2.228 122.371 120.400 -0.427 0.000 2.470 84 D HA 0.296 4.936 4.640 0.000 0.000 0.226 84 D C -0.499 175.869 176.300 0.113 0.000 1.196 84 D CA 0.299 54.243 54.000 -0.093 0.000 0.979 84 D CB -0.208 40.581 40.800 -0.018 0.000 1.059 84 D HN 0.485 nan 8.370 nan 0.000 0.515 85 I N 1.076 121.717 120.570 0.117 0.000 2.582 85 I HA 0.383 4.553 4.170 0.000 0.000 0.292 85 I C -1.170 175.029 176.117 0.137 0.000 1.066 85 I CA -0.462 60.961 61.300 0.206 0.000 1.053 85 I CB 2.227 40.410 38.000 0.305 0.000 1.241 85 I HN -0.087 nan 8.210 nan 0.000 0.421 86 T N 8.100 122.729 114.554 0.125 0.000 2.792 86 T HA 0.574 4.924 4.350 0.000 0.000 0.280 86 T C -0.325 174.419 174.700 0.074 0.000 0.990 86 T CA -0.273 61.876 62.100 0.082 0.000 0.960 86 T CB 0.965 69.870 68.868 0.061 0.000 0.939 86 T HN 0.357 nan 8.240 nan 0.000 0.439 87 I N 4.119 124.724 120.570 0.059 0.000 2.378 87 I HA 0.500 4.670 4.170 0.000 0.000 0.291 87 I C -0.459 175.674 176.117 0.026 0.000 0.992 87 I CA -0.790 60.535 61.300 0.042 0.000 1.154 87 I CB 1.618 39.646 38.000 0.047 0.000 1.315 87 I HN 0.450 nan 8.210 nan 0.000 0.448 88 I N 7.173 127.762 120.570 0.031 0.000 2.382 88 I HA 0.324 4.494 4.170 0.000 0.000 0.285 88 I C -0.617 175.529 176.117 0.048 0.000 1.007 88 I CA -0.446 60.872 61.300 0.030 0.000 1.142 88 I CB 1.435 39.454 38.000 0.032 0.000 1.289 88 I HN 0.344 nan 8.210 nan 0.000 0.453 89 L N 7.114 128.344 121.223 0.012 0.000 2.272 89 L HA 0.435 4.775 4.340 0.000 0.000 0.284 89 L C 0.214 177.096 176.870 0.020 0.000 1.045 89 L CA -0.070 54.769 54.840 -0.002 0.000 0.842 89 L CB 0.546 42.538 42.059 -0.112 0.000 1.224 89 L HN 0.659 nan 8.230 nan 0.000 0.430 90 S N 0.000 115.739 115.700 0.065 0.000 2.498 90 S HA 0.000 4.470 4.470 0.000 0.000 0.327 90 S CA 0.000 58.234 58.200 0.056 0.000 1.107 90 S CB 0.000 63.230 63.200 0.050 0.000 0.593 90 S HN 0.000 nan 8.310 nan 0.000 0.517