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 2ii8_1_F DATA FIRST_RESID 1 DATA SEQUENCE SLSIGRTCWA IAEGYIPPXX XXXXXXXXXX ETVCILNAGD EDAHVEITIY DATA SEQUENCE YSDKEPVGPY RLTVPARRTK HVRFNDLNDP APIPHDTDFA SVIQSNVPIV DATA SEQUENCE VQH 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 0.008 0.000 1.055 1 S CA 0.000 58.203 58.200 0.006 0.000 1.107 1 S CB 0.000 63.203 63.200 0.005 0.000 0.593 2 L N 2.541 123.770 121.223 0.009 0.000 2.455 2 L HA 0.436 4.776 4.340 -0.000 0.000 0.272 2 L C 0.814 177.694 176.870 0.017 0.000 1.174 2 L CA 0.685 55.533 54.840 0.013 0.000 0.869 2 L CB 1.192 43.260 42.059 0.014 0.000 1.130 2 L HN 0.483 nan 8.230 nan 0.000 0.474 3 S N 4.570 120.282 115.700 0.020 0.000 2.601 3 S HA 0.739 5.209 4.470 -0.000 0.000 0.312 3 S C -0.552 174.071 174.600 0.037 0.000 1.107 3 S CA -0.470 57.746 58.200 0.026 0.000 1.129 3 S CB -0.134 63.078 63.200 0.021 0.000 0.982 3 S HN 0.388 nan 8.310 nan 0.000 0.469 4 I N 3.370 123.970 120.570 0.051 0.000 2.533 4 I HA 0.792 4.962 4.170 -0.000 0.000 0.290 4 I C 0.621 176.808 176.117 0.117 0.000 1.056 4 I CA -0.617 60.725 61.300 0.071 0.000 1.057 4 I CB 1.829 39.867 38.000 0.062 0.000 1.240 4 I HN 0.792 nan 8.210 nan 0.000 0.423 5 G N 4.928 113.822 108.800 0.158 0.000 2.418 5 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.206 5 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.206 5 G C -1.010 174.014 174.900 0.206 0.000 1.202 5 G CA -0.335 44.944 45.100 0.298 0.000 1.061 5 G HN 0.977 nan 8.290 nan 0.000 0.563 6 R N -2.507 118.178 120.500 0.309 0.000 2.766 6 R HA 0.742 5.081 4.340 -0.000 0.000 0.270 6 R C 0.845 177.244 176.300 0.165 0.000 1.035 6 R CA 0.072 56.211 56.100 0.064 0.000 0.911 6 R CB 0.830 30.970 30.300 -0.267 0.000 1.243 6 R HN 1.058 nan 8.270 nan 0.000 0.460 7 T N -3.332 111.250 114.554 0.046 0.000 3.100 7 T HA 0.145 4.495 4.350 -0.000 0.000 0.253 7 T C 0.463 175.228 174.700 0.109 0.000 1.118 7 T CA -0.031 62.129 62.100 0.100 0.000 1.058 7 T CB -0.322 68.579 68.868 0.055 0.000 0.953 7 T HN 0.471 nan 8.240 nan 0.000 0.515 8 C N 1.121 120.410 119.300 -0.018 0.000 2.607 8 C HA 0.727 5.187 4.460 -0.000 0.000 0.350 8 C C -2.098 172.792 174.990 -0.166 0.000 1.101 8 C CA -1.353 57.670 59.018 0.007 0.000 1.282 8 C CB -0.262 27.467 27.740 -0.018 0.000 1.825 8 C HN 0.602 nan 8.230 nan 0.000 0.460 9 W N 4.112 125.431 121.300 0.032 0.000 2.819 9 W HA 0.711 5.371 4.660 -0.000 0.000 0.337 9 W C -0.150 176.384 176.519 0.024 0.000 1.077 9 W CA -0.263 57.100 57.345 0.030 0.000 1.226 9 W CB 1.999 31.485 29.460 0.043 0.000 1.419 9 W HN 0.974 nan 8.180 nan 0.000 0.502 10 A N 3.419 126.362 122.820 0.205 0.000 2.355 10 A HA 0.893 5.213 4.320 -0.000 0.000 0.317 10 A C -1.321 176.305 177.584 0.070 0.000 1.094 10 A CA -0.747 51.349 52.037 0.098 0.000 0.764 10 A CB 0.802 19.799 19.000 -0.005 0.000 1.230 10 A HN 0.619 nan 8.150 nan 0.000 0.448 11 I N 2.506 123.078 120.570 0.003 0.000 2.411 11 I HA 0.337 4.507 4.170 -0.000 0.000 0.284 11 I C 1.092 177.110 176.117 -0.166 0.000 1.012 11 I CA -0.482 60.728 61.300 -0.151 0.000 1.119 11 I CB 1.962 39.840 38.000 -0.204 0.000 1.261 11 I HN 0.781 nan 8.210 nan 0.000 0.448 12 A N 4.274 126.995 122.820 -0.164 0.000 2.167 12 A HA 0.013 4.333 4.320 -0.000 0.000 0.214 12 A C 0.877 178.346 177.584 -0.191 0.000 1.151 12 A CA 0.971 52.919 52.037 -0.148 0.000 0.735 12 A CB -0.125 18.814 19.000 -0.102 0.000 0.802 12 A HN 0.662 nan 8.150 nan 0.000 0.467 13 E N -0.619 119.433 120.200 -0.245 0.000 2.221 13 E HA 0.606 4.956 4.350 -0.000 0.000 0.268 13 E C -0.319 175.975 176.600 -0.511 0.000 0.933 13 E CA -0.100 56.122 56.400 -0.296 0.000 0.809 13 E CB 1.552 31.139 29.700 -0.188 0.000 1.190 13 E HN 0.330 nan 8.360 nan 0.000 0.406 14 G N 2.061 110.386 108.800 -0.790 0.000 2.716 14 G HA2 0.474 4.434 3.960 -0.000 0.000 0.299 14 G HA3 0.474 4.434 3.960 -0.000 0.000 0.299 14 G C -2.227 171.884 174.900 -1.315 0.000 1.450 14 G CA -0.621 43.554 45.100 -1.541 0.000 0.968 14 G HN 0.440 nan 8.290 nan 0.000 0.566 15 Y N 2.158 121.965 120.300 -0.822 0.000 2.282 15 Y HA 0.481 5.031 4.550 -0.000 0.000 0.317 15 Y C -1.282 174.630 175.900 0.019 0.000 1.236 15 Y CA -0.942 57.025 58.100 -0.222 0.000 1.134 15 Y CB 0.985 39.346 38.460 -0.166 0.000 1.267 15 Y HN 0.589 nan 8.280 nan 0.000 0.410 16 I N 9.200 129.586 120.570 -0.307 0.000 2.304 16 I HA 0.366 4.536 4.170 -0.000 0.000 0.291 16 I C -2.111 173.658 176.117 -0.580 0.000 1.018 16 I CA -2.054 59.026 61.300 -0.367 0.000 1.260 16 I CB 1.120 38.835 38.000 -0.475 0.000 1.390 16 I HN 0.367 nan 8.210 nan 0.000 0.475 17 P HA 0.190 nan 4.420 nan 0.000 0.269 17 P C -2.512 174.814 177.300 0.044 0.000 1.215 17 P CA -1.026 62.025 63.100 -0.081 0.000 0.780 17 P CB -0.241 31.539 31.700 0.134 0.000 0.898 32 T N 2.096 116.691 114.554 0.069 0.000 2.809 32 T HA 0.495 4.845 4.350 -0.000 0.000 0.284 32 T C -0.126 174.474 174.700 -0.166 0.000 0.992 32 T CA -0.349 61.688 62.100 -0.105 0.000 0.957 32 T CB 2.393 71.218 68.868 -0.070 0.000 0.942 32 T HN -0.180 nan 8.240 nan 0.000 0.439 33 V N 2.896 122.610 119.914 -0.335 0.000 2.406 33 V HA 0.258 4.378 4.120 -0.000 0.000 0.272 33 V C 0.290 176.203 176.094 -0.301 0.000 1.043 33 V CA -0.841 61.294 62.300 -0.275 0.000 0.915 33 V CB 0.445 32.061 31.823 -0.344 0.000 0.988 33 V HN 1.027 nan 8.190 nan 0.000 0.466 34 C N 6.912 126.009 119.300 -0.339 0.000 2.273 34 C HA 0.649 5.109 4.460 -0.000 0.000 0.328 34 C C 0.229 175.052 174.990 -0.278 0.000 1.275 34 C CA -0.702 58.055 59.018 -0.434 0.000 1.704 34 C CB -0.608 26.776 27.740 -0.593 0.000 2.326 34 C HN 0.713 nan 8.230 nan 0.000 0.517 35 I N 3.983 124.446 120.570 -0.180 0.000 2.474 35 I HA 0.506 4.676 4.170 -0.000 0.000 0.294 35 I C -0.499 175.559 176.117 -0.097 0.000 1.005 35 I CA -0.568 60.630 61.300 -0.170 0.000 1.113 35 I CB 1.597 39.521 38.000 -0.126 0.000 1.289 35 I HN 0.423 nan 8.210 nan 0.000 0.436 36 L N 6.335 127.491 121.223 -0.112 0.000 2.346 36 L HA 0.562 4.901 4.340 -0.000 0.000 0.276 36 L C -0.851 175.997 176.870 -0.037 0.000 1.006 36 L CA -0.130 54.678 54.840 -0.054 0.000 0.817 36 L CB 1.588 43.618 42.059 -0.047 0.000 1.272 36 L HN 0.533 nan 8.230 nan 0.000 0.421 37 N N 3.713 122.405 118.700 -0.014 0.000 2.564 37 N HA 0.503 5.243 4.740 -0.000 0.000 0.248 37 N C -0.036 175.477 175.510 0.004 0.000 0.986 37 N CA 0.162 53.212 53.050 0.000 0.000 0.921 37 N CB 1.738 40.225 38.487 0.001 0.000 1.136 37 N HN 0.772 nan 8.380 nan 0.000 0.509 38 A N 2.135 124.962 122.820 0.011 0.000 2.275 38 A HA 0.378 4.698 4.320 -0.000 0.000 0.212 38 A C 1.056 178.647 177.584 0.011 0.000 1.201 38 A CA 0.215 52.258 52.037 0.011 0.000 0.843 38 A CB -0.329 18.680 19.000 0.016 0.000 0.873 38 A HN 0.589 nan 8.150 nan 0.000 0.492 39 G N -1.173 107.634 108.800 0.011 0.000 2.557 39 G HA2 0.381 4.341 3.960 -0.000 0.000 0.292 39 G HA3 0.381 4.341 3.960 -0.000 0.000 0.292 39 G C -0.276 174.625 174.900 0.001 0.000 1.237 39 G CA -0.197 44.908 45.100 0.007 0.000 0.978 39 G HN 0.083 nan 8.290 nan 0.000 0.498 40 D N -1.065 119.335 120.400 -0.001 0.000 2.328 40 D HA 0.102 4.742 4.640 -0.000 0.000 0.221 40 D C 0.422 176.717 176.300 -0.008 0.000 1.072 40 D CA 0.410 54.409 54.000 -0.002 0.000 0.850 40 D CB 0.656 41.456 40.800 -0.000 0.000 0.922 40 D HN 0.537 nan 8.370 nan 0.000 0.516 41 E N 1.070 121.259 120.200 -0.018 0.000 2.234 41 E HA 0.153 4.503 4.350 -0.000 0.000 0.266 41 E C -1.031 175.536 176.600 -0.055 0.000 0.877 41 E CA -0.785 55.593 56.400 -0.036 0.000 0.758 41 E CB 1.412 31.083 29.700 -0.047 0.000 1.170 41 E HN -0.246 nan 8.360 nan 0.000 0.415 42 D N 2.056 122.419 120.400 -0.061 0.000 2.506 42 D HA 0.130 4.770 4.640 -0.000 0.000 0.234 42 D C -0.573 175.618 176.300 -0.181 0.000 1.143 42 D CA 0.461 54.424 54.000 -0.061 0.000 0.871 42 D CB 1.046 41.858 40.800 0.020 0.000 1.190 42 D HN 0.456 nan 8.370 nan 0.000 0.459 43 A N 3.179 125.947 122.820 -0.088 0.000 2.260 43 A HA 0.293 4.613 4.320 -0.000 0.000 0.308 43 A C -0.622 176.973 177.584 0.019 0.000 1.254 43 A CA -0.667 51.318 52.037 -0.086 0.000 0.874 43 A CB 0.296 19.294 19.000 -0.003 0.000 1.153 43 A HN 0.460 nan 8.150 nan 0.000 0.527 44 H N 2.394 121.485 119.070 0.034 0.000 2.820 44 H HA 0.348 4.904 4.556 -0.000 0.000 0.278 44 H C -0.268 175.088 175.328 0.046 0.000 1.142 44 H CA -0.513 55.556 56.048 0.035 0.000 1.346 44 H CB 0.381 30.162 29.762 0.032 0.000 1.438 44 H HN 0.281 nan 8.280 nan 0.000 0.473 45 V N 4.029 124.041 119.914 0.163 0.000 2.509 45 V HA 0.185 4.305 4.120 -0.000 0.000 0.284 45 V C 0.517 176.684 176.094 0.120 0.000 1.047 45 V CA -0.552 61.819 62.300 0.120 0.000 0.952 45 V CB 1.483 33.357 31.823 0.086 0.000 0.988 45 V HN 0.700 nan 8.190 nan 0.000 0.469 46 E N 4.681 124.956 120.200 0.125 0.000 2.199 46 E HA 0.547 4.897 4.350 -0.000 0.000 0.265 46 E C -1.222 175.473 176.600 0.158 0.000 0.882 46 E CA -0.509 55.971 56.400 0.133 0.000 0.759 46 E CB 2.509 32.278 29.700 0.115 0.000 1.148 46 E HN 0.522 nan 8.360 nan 0.000 0.412 47 I N 1.936 122.623 120.570 0.194 0.000 2.392 47 I HA 0.302 4.472 4.170 -0.000 0.000 0.295 47 I C -0.037 176.242 176.117 0.269 0.000 0.985 47 I CA -0.512 60.915 61.300 0.212 0.000 1.221 47 I CB 1.802 39.896 38.000 0.157 0.000 1.366 47 I HN 0.335 nan 8.210 nan 0.000 0.467 48 T N 6.154 120.844 114.554 0.227 0.000 2.829 48 T HA 0.539 4.889 4.350 -0.000 0.000 0.280 48 T C -0.262 174.505 174.700 0.111 0.000 0.999 48 T CA -0.432 61.760 62.100 0.153 0.000 0.983 48 T CB 1.581 70.519 68.868 0.116 0.000 0.968 48 T HN 0.175 nan 8.240 nan 0.000 0.446 49 I N 3.379 123.925 120.570 -0.040 0.000 2.354 49 I HA 0.388 4.558 4.170 -0.000 0.000 0.292 49 I C -0.753 175.110 176.117 -0.424 0.000 0.989 49 I CA -0.926 60.265 61.300 -0.182 0.000 1.188 49 I CB 0.955 38.773 38.000 -0.303 0.000 1.342 49 I HN 0.631 nan 8.210 nan 0.000 0.457 50 Y N 5.749 125.871 120.300 -0.297 0.000 2.420 50 Y HA 0.530 5.080 4.550 -0.000 0.000 0.334 50 Y C -0.319 175.332 175.900 -0.414 0.000 1.094 50 Y CA -0.311 57.657 58.100 -0.220 0.000 1.126 50 Y CB 1.592 40.009 38.460 -0.073 0.000 1.217 50 Y HN 0.348 nan 8.280 nan 0.000 0.462 51 Y N -1.053 119.362 120.300 0.191 0.000 2.630 51 Y HA 0.232 4.782 4.550 -0.000 0.000 0.337 51 Y C 1.190 177.166 175.900 0.127 0.000 1.051 51 Y CA -0.849 57.340 58.100 0.150 0.000 1.121 51 Y CB 1.763 40.279 38.460 0.094 0.000 1.299 51 Y HN 0.562 nan 8.280 nan 0.000 0.498 52 S N -1.087 114.778 115.700 0.275 0.000 2.481 52 S HA -0.090 4.380 4.470 -0.000 0.000 0.231 52 S C 0.292 174.975 174.600 0.139 0.000 0.996 52 S CA 1.387 59.687 58.200 0.165 0.000 0.942 52 S CB -0.267 63.008 63.200 0.125 0.000 0.768 52 S HN 0.786 nan 8.310 nan 0.000 0.520 53 D N -0.115 120.376 120.400 0.152 0.000 2.563 53 D HA 0.191 4.831 4.640 -0.000 0.000 0.256 53 D C -0.153 176.190 176.300 0.071 0.000 1.400 53 D CA -0.416 53.639 54.000 0.091 0.000 0.800 53 D CB -0.260 40.575 40.800 0.059 0.000 1.145 53 D HN 0.618 nan 8.370 nan 0.000 0.501 54 K N -0.600 119.865 120.400 0.109 0.000 2.533 54 K HA 0.489 4.809 4.320 -0.000 0.000 0.272 54 K C -0.464 176.211 176.600 0.124 0.000 0.985 54 K CA -0.932 55.398 56.287 0.071 0.000 0.876 54 K CB 1.726 34.213 32.500 -0.022 0.000 1.452 54 K HN -0.325 nan 8.250 nan 0.000 0.439 55 E N 2.131 122.376 120.200 0.075 0.000 2.436 55 E HA 0.066 4.416 4.350 -0.000 0.000 0.262 55 E C -1.966 174.673 176.600 0.064 0.000 1.063 55 E CA -1.178 55.259 56.400 0.061 0.000 0.944 55 E CB -0.078 29.638 29.700 0.027 0.000 0.950 55 E HN 0.440 nan 8.360 nan 0.000 0.444 56 P HA 0.058 nan 4.420 nan 0.000 0.271 56 P C -0.491 176.761 177.300 -0.080 0.000 1.233 56 P CA -0.156 62.804 63.100 -0.234 0.000 0.789 56 P CB 0.558 31.792 31.700 -0.777 0.000 0.951 57 V N 0.642 120.545 119.914 -0.018 0.000 2.540 57 V HA 0.829 4.949 4.120 -0.000 0.000 0.302 57 V C 0.664 176.788 176.094 0.050 0.000 1.035 57 V CA 0.265 62.592 62.300 0.045 0.000 0.873 57 V CB 1.008 32.940 31.823 0.182 0.000 0.992 57 V HN 1.103 nan 8.190 nan 0.000 0.428 58 G N 5.203 113.961 108.800 -0.070 0.000 2.333 58 G HA2 0.416 4.376 3.960 -0.000 0.000 0.288 58 G HA3 0.416 4.376 3.960 -0.000 0.000 0.288 58 G C -3.351 171.490 174.900 -0.098 0.000 1.286 58 G CA -0.609 44.430 45.100 -0.103 0.000 0.865 58 G HN 0.568 nan 8.290 nan 0.000 0.506 59 P HA 0.464 nan 4.420 nan 0.000 0.281 59 P C -1.374 175.898 177.300 -0.046 0.000 1.252 59 P CA -0.137 62.972 63.100 0.016 0.000 0.778 59 P CB 0.434 32.158 31.700 0.041 0.000 0.895 60 Y N 1.961 122.273 120.300 0.020 0.000 2.393 60 Y HA 0.251 4.801 4.550 0.000 0.000 0.338 60 Y C 1.514 177.428 175.900 0.024 0.000 1.029 60 Y CA 0.045 58.157 58.100 0.019 0.000 1.239 60 Y CB 0.735 39.211 38.460 0.026 0.000 1.170 60 Y HN 0.122 nan 8.280 nan 0.000 0.515 61 R N 4.458 125.035 120.500 0.129 0.000 2.474 61 R HA 0.801 5.141 4.340 -0.000 0.000 0.295 61 R C -1.268 175.077 176.300 0.075 0.000 0.980 61 R CA -0.971 55.180 56.100 0.085 0.000 0.934 61 R CB 1.234 31.554 30.300 0.033 0.000 1.101 61 R HN 0.686 nan 8.270 nan 0.000 0.469 62 L N -2.315 118.949 121.223 0.069 0.000 2.710 62 L HA 0.577 4.917 4.340 -0.000 0.000 0.260 62 L C -0.916 175.999 176.870 0.076 0.000 0.993 62 L CA -0.808 54.065 54.840 0.054 0.000 0.877 62 L CB 2.215 44.300 42.059 0.044 0.000 1.461 62 L HN 0.321 nan 8.230 nan 0.000 0.413 63 T N 0.933 115.531 114.554 0.073 0.000 2.807 63 T HA 0.723 5.073 4.350 -0.000 0.000 0.279 63 T C -0.816 173.932 174.700 0.079 0.000 0.993 63 T CA -0.482 61.691 62.100 0.122 0.000 0.970 63 T CB 1.807 70.753 68.868 0.130 0.000 0.950 63 T HN 0.518 nan 8.240 nan 0.000 0.441 64 V N 6.429 126.388 119.914 0.075 0.000 2.334 64 V HA 0.342 4.461 4.120 -0.000 0.000 0.281 64 V C -2.275 173.841 176.094 0.037 0.000 1.016 64 V CA -2.223 60.100 62.300 0.039 0.000 0.832 64 V CB 1.061 32.895 31.823 0.018 0.000 0.999 64 V HN 0.677 nan 8.190 nan 0.000 0.439 65 P HA 0.149 nan 4.420 nan 0.000 0.269 65 P C 0.009 177.316 177.300 0.012 0.000 1.215 65 P CA -0.037 63.080 63.100 0.028 0.000 0.780 65 P CB 0.520 32.234 31.700 0.024 0.000 0.898 66 A N 3.392 126.216 122.820 0.007 0.000 2.598 66 A HA -0.097 4.223 4.320 -0.000 0.000 0.239 66 A C 0.617 178.203 177.584 0.003 0.000 1.032 66 A CA 0.328 52.366 52.037 0.002 0.000 0.760 66 A CB -1.021 17.979 19.000 0.001 0.000 0.946 66 A HN 0.682 nan 8.150 nan 0.000 0.512 67 R N 0.095 120.596 120.500 0.003 0.000 3.422 67 R HA -0.160 4.180 4.340 -0.000 0.000 0.267 67 R C -0.269 176.032 176.300 0.001 0.000 1.074 67 R CA 1.101 57.203 56.100 0.002 0.000 0.718 67 R CB -1.365 28.936 30.300 0.002 0.000 1.157 67 R HN 0.751 nan 8.270 nan 0.000 0.440 68 R N -0.982 119.519 120.500 0.002 0.000 2.817 68 R HA 0.497 4.837 4.340 -0.000 0.000 0.268 68 R C -0.056 176.246 176.300 0.002 0.000 1.027 68 R CA -0.733 55.368 56.100 0.001 0.000 0.928 68 R CB 1.710 32.011 30.300 0.002 0.000 1.228 68 R HN 0.055 nan 8.270 nan 0.000 0.469 69 T N -0.109 114.449 114.554 0.005 0.000 2.949 69 T HA 0.611 4.961 4.350 -0.000 0.000 0.287 69 T C -1.126 173.594 174.700 0.033 0.000 1.034 69 T CA -0.548 61.566 62.100 0.023 0.000 1.018 69 T CB 1.203 70.097 68.868 0.044 0.000 1.135 69 T HN 0.487 nan 8.240 nan 0.000 0.532 70 K N 1.291 121.738 120.400 0.078 0.000 2.561 70 K HA 0.290 4.610 4.320 -0.000 0.000 0.254 70 K C -1.565 175.144 176.600 0.182 0.000 0.942 70 K CA -0.625 55.711 56.287 0.082 0.000 0.818 70 K CB 1.107 33.623 32.500 0.025 0.000 1.306 70 K HN 0.809 nan 8.250 nan 0.000 0.435 71 H N 2.078 121.105 119.070 -0.072 0.000 2.488 71 H HA 0.361 4.917 4.556 -0.000 0.000 0.322 71 H C -0.810 174.453 175.328 -0.108 0.000 1.078 71 H CA -1.115 54.879 56.048 -0.090 0.000 1.260 71 H CB 1.779 31.499 29.762 -0.070 0.000 1.425 71 H HN 0.084 nan 8.280 nan 0.000 0.471 72 V N 5.182 125.046 119.914 -0.083 0.000 2.409 72 V HA 0.253 4.373 4.120 -0.000 0.000 0.291 72 V C 0.219 176.161 176.094 -0.253 0.000 1.020 72 V CA -0.737 61.467 62.300 -0.160 0.000 0.848 72 V CB 1.457 33.147 31.823 -0.222 0.000 0.990 72 V HN 0.727 nan 8.190 nan 0.000 0.430 73 R N 3.169 123.571 120.500 -0.164 0.000 2.254 73 R HA 0.372 4.712 4.340 -0.000 0.000 0.318 73 R C 0.343 176.558 176.300 -0.141 0.000 1.031 73 R CA -0.439 55.582 56.100 -0.131 0.000 0.905 73 R CB 0.882 31.166 30.300 -0.027 0.000 1.050 73 R HN 0.621 nan 8.270 nan 0.000 0.456 74 F N 1.476 121.406 119.950 -0.032 0.000 2.161 74 F HA -0.271 4.256 4.527 -0.000 0.000 0.300 74 F C 2.310 178.024 175.800 -0.143 0.000 1.089 74 F CA 1.422 59.365 58.000 -0.096 0.000 1.282 74 F CB -0.419 38.592 39.000 0.018 0.000 1.010 74 F HN 0.672 nan 8.300 nan 0.000 0.485 75 N N 0.226 118.973 118.700 0.078 0.000 2.184 75 N HA -0.210 4.530 4.740 -0.000 0.000 0.190 75 N C 0.856 176.385 175.510 0.031 0.000 1.011 75 N CA 1.556 54.610 53.050 0.006 0.000 0.867 75 N CB -0.122 38.373 38.487 0.014 0.000 0.993 75 N HN 0.208 nan 8.380 nan 0.000 0.433 76 D N 0.106 120.516 120.400 0.016 0.000 2.349 76 D HA 0.052 4.692 4.640 -0.000 0.000 0.215 76 D C -0.116 176.201 176.300 0.029 0.000 1.016 76 D CA 0.040 54.053 54.000 0.021 0.000 0.870 76 D CB 0.090 40.893 40.800 0.005 0.000 0.917 76 D HN 0.148 nan 8.370 nan 0.000 0.524 77 L N 2.062 123.290 121.223 0.008 0.000 2.367 77 L HA 0.186 4.526 4.340 -0.000 0.000 0.275 77 L C 1.387 178.359 176.870 0.170 0.000 1.129 77 L CA 0.399 55.266 54.840 0.045 0.000 0.839 77 L CB 0.385 42.317 42.059 -0.211 0.000 1.133 77 L HN 0.133 nan 8.230 nan 0.000 0.453 78 N N 0.070 118.925 118.700 0.259 0.000 1.941 78 N HA 0.032 4.772 4.740 -0.000 0.000 0.229 78 N C -0.588 174.997 175.510 0.125 0.000 1.397 78 N CA -0.307 52.858 53.050 0.191 0.000 0.824 78 N CB 0.916 39.463 38.487 0.100 0.000 1.083 78 N HN 0.451 nan 8.380 nan 0.000 0.488 79 D N 2.441 122.898 120.400 0.095 0.000 2.440 79 D HA 0.311 4.951 4.640 -0.000 0.000 0.239 79 D C -1.847 174.232 176.300 -0.369 0.000 1.084 79 D CA -1.983 51.971 54.000 -0.076 0.000 0.843 79 D CB 2.274 43.056 40.800 -0.030 0.000 1.097 79 D HN -0.024 nan 8.370 nan 0.000 0.531 80 P HA 0.230 nan 4.420 nan 0.000 0.240 80 P C -0.474 176.728 177.300 -0.164 0.000 1.190 80 P CA 0.152 63.071 63.100 -0.303 0.000 0.781 80 P CB 0.618 32.136 31.700 -0.304 0.000 0.931 81 A N -0.785 121.976 122.820 -0.099 0.000 2.599 81 A HA 0.608 4.928 4.320 -0.000 0.000 0.294 81 A C -3.215 174.481 177.584 0.186 0.000 1.055 81 A CA -1.313 50.747 52.037 0.038 0.000 0.683 81 A CB 0.394 19.402 19.000 0.014 0.000 1.278 81 A HN -0.253 nan 8.150 nan 0.000 0.412 82 P HA 0.435 nan 4.420 nan 0.000 0.272 82 P C -0.662 176.701 177.300 0.106 0.000 1.230 82 P CA -0.012 63.167 63.100 0.131 0.000 0.788 82 P CB 0.373 32.130 31.700 0.095 0.000 0.949 83 I N 3.209 123.796 120.570 0.029 0.000 2.325 83 I HA 0.218 4.388 4.170 -0.000 0.000 0.291 83 I C -1.768 174.356 176.117 0.011 0.000 1.019 83 I CA -2.371 58.893 61.300 -0.059 0.000 1.302 83 I CB 0.872 38.640 38.000 -0.387 0.000 1.401 83 I HN 0.194 nan 8.210 nan 0.000 0.485 84 P HA 0.002 nan 4.420 nan 0.000 0.265 84 P C -0.477 176.906 177.300 0.138 0.000 1.187 84 P CA 0.404 63.566 63.100 0.102 0.000 0.766 84 P CB 0.399 32.109 31.700 0.017 0.000 0.820 85 H N 0.583 119.629 119.070 -0.041 0.000 2.544 85 H HA 0.014 4.570 4.556 -0.000 0.000 0.365 85 H C 0.588 175.845 175.328 -0.117 0.000 1.268 85 H CA -0.280 55.712 56.048 -0.093 0.000 1.400 85 H CB 0.399 30.112 29.762 -0.082 0.000 1.538 85 H HN 0.466 nan 8.280 nan 0.000 0.597 86 D N 0.183 120.470 120.400 -0.189 0.000 2.882 86 D HA -0.158 4.482 4.640 -0.000 0.000 0.229 86 D C -0.991 175.381 176.300 0.121 0.000 1.167 86 D CA 1.070 54.999 54.000 -0.118 0.000 0.759 86 D CB -1.053 39.802 40.800 0.091 0.000 1.088 86 D HN 0.467 nan 8.370 nan 0.000 0.425 87 T N 1.008 115.605 114.554 0.072 0.000 2.841 87 T HA 0.299 4.649 4.350 -0.000 0.000 0.285 87 T C -0.654 174.299 174.700 0.422 0.000 0.991 87 T CA -0.903 61.362 62.100 0.275 0.000 0.966 87 T CB 1.538 70.555 68.868 0.249 0.000 0.962 87 T HN -0.057 nan 8.240 nan 0.000 0.438 88 D N 3.216 123.846 120.400 0.383 0.000 2.425 88 D HA 0.407 5.047 4.640 -0.000 0.000 0.247 88 D C -0.029 176.428 176.300 0.260 0.000 1.147 88 D CA 0.429 54.565 54.000 0.226 0.000 0.879 88 D CB 0.400 41.271 40.800 0.118 0.000 1.179 88 D HN 0.499 nan 8.370 nan 0.000 0.456 89 F N -0.491 119.445 119.950 -0.024 0.000 2.754 89 F HA 0.822 5.349 4.527 -0.000 0.000 0.320 89 F C -1.377 174.288 175.800 -0.225 0.000 1.156 89 F CA -1.288 56.584 58.000 -0.213 0.000 0.950 89 F CB 1.012 39.735 39.000 -0.462 0.000 1.388 89 F HN 0.307 nan 8.300 nan 0.000 0.485 90 A N 0.537 123.349 122.820 -0.014 0.000 2.527 90 A HA 0.888 5.208 4.320 -0.000 0.000 0.293 90 A C -1.196 176.464 177.584 0.126 0.000 1.117 90 A CA -0.242 51.758 52.037 -0.063 0.000 0.723 90 A CB 1.424 20.384 19.000 -0.067 0.000 1.313 90 A HN 1.507 nan 8.150 nan 0.000 0.411 91 S N -0.646 115.115 115.700 0.102 0.000 2.599 91 S HA 0.803 5.273 4.470 -0.000 0.000 0.287 91 S C -1.094 173.630 174.600 0.207 0.000 1.105 91 S CA -0.704 57.633 58.200 0.227 0.000 0.899 91 S CB 1.508 64.880 63.200 0.287 0.000 1.100 91 S HN 1.072 nan 8.310 nan 0.000 0.482 92 V N 1.824 121.906 119.914 0.280 0.000 2.495 92 V HA 0.526 4.646 4.120 -0.000 0.000 0.298 92 V C -0.886 175.346 176.094 0.229 0.000 1.031 92 V CA -0.625 61.810 62.300 0.225 0.000 0.871 92 V CB 1.297 33.265 31.823 0.243 0.000 0.988 92 V HN 0.873 nan 8.190 nan 0.000 0.432 93 I N 4.839 125.544 120.570 0.226 0.000 2.355 93 I HA 0.490 4.660 4.170 -0.000 0.000 0.288 93 I C -0.085 176.168 176.117 0.228 0.000 0.999 93 I CA -0.130 61.298 61.300 0.214 0.000 1.163 93 I CB 1.492 39.604 38.000 0.188 0.000 1.316 93 I HN 0.572 nan 8.210 nan 0.000 0.454 94 Q N 3.903 123.812 119.800 0.181 0.000 2.377 94 Q HA 0.738 5.078 4.340 -0.000 0.000 0.271 94 Q C -0.923 175.163 176.000 0.143 0.000 1.077 94 Q CA -0.822 55.077 55.803 0.159 0.000 0.820 94 Q CB 2.838 31.652 28.738 0.127 0.000 1.347 94 Q HN 0.634 nan 8.270 nan 0.000 0.444 95 S N -0.255 115.524 115.700 0.131 0.000 2.564 95 S HA 0.211 4.681 4.470 -0.000 0.000 0.274 95 S C 0.061 174.706 174.600 0.075 0.000 1.124 95 S CA -0.611 57.653 58.200 0.107 0.000 0.869 95 S CB 0.912 64.183 63.200 0.117 0.000 1.105 95 S HN 0.856 nan 8.310 nan 0.000 0.472 96 N N 1.377 120.104 118.700 0.044 0.000 2.309 96 N HA -0.038 4.702 4.740 -0.000 0.000 0.182 96 N C 0.563 176.075 175.510 0.004 0.000 1.018 96 N CA 1.131 54.190 53.050 0.015 0.000 0.876 96 N CB -0.240 38.233 38.487 -0.024 0.000 0.972 96 N HN 0.419 nan 8.380 nan 0.000 0.434 97 V N -4.359 115.557 119.914 0.004 0.000 2.914 97 V HA 0.600 4.720 4.120 -0.000 0.000 0.314 97 V C -2.939 173.185 176.094 0.051 0.000 1.084 97 V CA -3.011 59.295 62.300 0.010 0.000 0.963 97 V CB 1.744 33.555 31.823 -0.020 0.000 1.025 97 V HN -0.189 nan 8.190 nan 0.000 0.432 98 P HA 0.407 nan 4.420 nan 0.000 0.265 98 P C -0.497 176.882 177.300 0.131 0.000 1.193 98 P CA 0.324 63.492 63.100 0.113 0.000 0.765 98 P CB 0.242 31.996 31.700 0.091 0.000 0.823 99 I N -0.932 119.769 120.570 0.219 0.000 3.074 99 I HA 0.667 4.837 4.170 -0.000 0.000 0.310 99 I C -1.060 175.163 176.117 0.176 0.000 1.153 99 I CA -1.505 59.876 61.300 0.135 0.000 0.993 99 I CB 2.271 40.302 38.000 0.051 0.000 1.237 99 I HN -0.097 nan 8.210 nan 0.000 0.443 100 V N 3.561 123.443 119.914 -0.053 0.000 2.483 100 V HA 0.564 4.684 4.120 -0.000 0.000 0.295 100 V C -0.199 175.486 176.094 -0.682 0.000 1.035 100 V CA -0.605 61.528 62.300 -0.279 0.000 0.896 100 V CB 1.787 33.548 31.823 -0.103 0.000 0.986 100 V HN 0.541 nan 8.190 nan 0.000 0.447 101 V N 4.767 123.834 119.914 -1.412 0.000 2.531 101 V HA 0.535 4.655 4.120 -0.000 0.000 0.301 101 V C -0.422 175.246 176.094 -0.709 0.000 1.034 101 V CA -0.491 61.192 62.300 -1.030 0.000 0.865 101 V CB 1.711 32.828 31.823 -1.177 0.000 0.995 101 V HN 0.952 nan 8.190 nan 0.000 0.424 102 Q N 3.054 122.634 119.800 -0.367 0.000 2.394 102 Q HA 0.629 4.969 4.340 -0.000 0.000 0.273 102 Q C -1.283 174.643 176.000 -0.124 0.000 1.089 102 Q CA -0.703 54.965 55.803 -0.226 0.000 0.812 102 Q CB 2.571 31.173 28.738 -0.227 0.000 1.353 102 Q HN 1.035 nan 8.270 nan 0.000 0.438 103 H N 0.000 119.009 119.070 -0.101 0.000 2.539 103 H HA 0.000 4.556 4.556 0.000 0.000 0.296 103 H CA 0.000 56.012 56.048 -0.060 0.000 1.023 103 H CB 0.000 29.777 29.762 0.025 0.000 1.292 103 H HN 0.000 nan 8.280 nan 0.000 0.496