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 1s4y_1_B DATA FIRST_RESID 1 DATA SEQUENCE GLEcDXXVNI ccKKQFFVSF KDIGWNDWII APSGYHANYc EGEcPSHIAG DATA SEQUENCE TSGSSLSFHS TVINHYRMRX XXPFANLKSC cVPTKLRPMS MLYYDDGQNI DATA SEQUENCE IKKDIQNMIV EEcGcS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.879 174.900 -0.036 0.000 0.946 1 G CA 0.000 45.083 45.100 -0.029 0.000 0.502 2 L N -0.633 120.568 121.223 -0.036 0.000 2.459 2 L HA 0.539 4.882 4.340 0.005 0.000 0.276 2 L C -0.240 176.604 176.870 -0.042 0.000 1.104 2 L CA 0.459 55.277 54.840 -0.036 0.000 1.393 2 L CB 0.581 42.623 42.059 -0.029 0.000 2.603 2 L HN 0.150 nan 8.230 nan 0.000 0.550 3 E N 0.259 120.434 120.200 -0.042 0.000 2.216 3 E HA 0.383 4.736 4.350 0.005 0.000 0.279 3 E C -0.928 175.639 176.600 -0.055 0.000 0.997 3 E CA -0.655 55.713 56.400 -0.053 0.000 0.817 3 E CB 1.134 30.805 29.700 -0.050 0.000 1.096 3 E HN 0.341 nan 8.360 nan 0.000 0.393 4 c N 4.448 123.004 118.600 -0.073 0.000 2.601 4 c HA 0.313 4.886 4.570 0.005 0.000 0.409 4 c C 0.055 174.112 174.090 -0.055 0.000 1.293 4 c CA -0.496 55.792 56.329 -0.069 0.000 2.101 4 c CB -0.349 42.100 42.510 -0.102 0.000 2.639 4 c HN 0.760 nan 8.230 nan 0.000 0.592 9 N N 2.219 120.919 118.700 -0.001 0.000 3.667 9 N HA 0.630 5.373 4.740 0.005 0.000 0.347 9 N C -0.820 174.689 175.510 -0.002 0.000 1.550 9 N CA -0.762 52.289 53.050 0.001 0.000 0.731 9 N CB 1.341 39.826 38.487 -0.004 0.000 2.741 9 N HN 0.503 nan 8.380 nan 0.000 0.555 10 I N 1.750 122.315 120.570 -0.009 0.000 2.692 10 I HA 0.018 4.191 4.170 0.005 0.000 0.284 10 I C 1.051 177.150 176.117 -0.031 0.000 1.159 10 I CA -0.234 61.051 61.300 -0.025 0.000 1.423 10 I CB 0.391 38.363 38.000 -0.047 0.000 1.380 10 I HN 0.508 nan 8.210 nan 0.000 0.580 11 c N 8.017 126.598 118.600 -0.031 0.000 1.694 11 c HA -0.028 4.545 4.570 0.005 0.000 0.433 11 c C 0.663 174.731 174.090 -0.037 0.000 1.519 11 c CA -0.474 55.837 56.329 -0.029 0.000 1.542 11 c CB -2.419 40.074 42.510 -0.029 0.000 2.847 11 c HN 0.963 nan 8.230 nan 0.000 0.589 12 c N 5.506 124.080 118.600 -0.043 0.000 3.320 12 c HA 0.656 5.230 4.570 0.005 0.000 0.335 12 c C -0.763 173.277 174.090 -0.084 0.000 1.430 12 c CA -1.167 55.128 56.329 -0.057 0.000 1.271 12 c CB 1.450 43.925 42.510 -0.058 0.000 1.609 12 c HN 0.939 nan 8.230 nan 0.000 0.457 13 K N 1.260 121.604 120.400 -0.093 0.000 2.253 13 K HA 0.405 4.728 4.320 0.005 0.000 0.277 13 K C -0.841 175.645 176.600 -0.190 0.000 1.053 13 K CA -0.043 56.172 56.287 -0.121 0.000 0.892 13 K CB 0.761 33.216 32.500 -0.074 0.000 1.102 13 K HN 0.737 nan 8.250 nan 0.000 0.469 14 K N 3.304 123.494 120.400 -0.350 0.000 2.263 14 K HA 0.091 4.414 4.320 0.005 0.000 0.272 14 K C -0.645 175.741 176.600 -0.356 0.000 1.033 14 K CA -0.449 55.553 56.287 -0.475 0.000 0.884 14 K CB 1.060 32.937 32.500 -1.039 0.000 1.107 14 K HN 0.375 nan 8.250 nan 0.000 0.460 15 Q N 2.894 122.589 119.800 -0.174 0.000 2.247 15 Q HA 0.155 4.498 4.340 0.005 0.000 0.288 15 Q C -1.443 174.611 176.000 0.090 0.000 1.079 15 Q CA 0.932 56.693 55.803 -0.071 0.000 0.932 15 Q CB 0.151 28.832 28.738 -0.095 0.000 1.133 15 Q HN 0.502 nan 8.270 nan 0.000 0.377 16 F N 4.364 124.312 119.950 -0.004 0.000 2.604 16 F HA 0.409 4.939 4.527 0.004 0.000 0.316 16 F C -2.104 173.782 175.800 0.144 0.000 1.136 16 F CA -1.145 56.924 58.000 0.115 0.000 0.989 16 F CB 1.023 40.177 39.000 0.257 0.000 1.258 16 F HN 0.483 nan 8.300 nan 0.000 0.451 17 F N 6.799 126.353 119.950 -0.661 0.000 2.411 17 F HA 0.699 5.228 4.527 0.004 0.000 0.352 17 F C -1.236 174.014 175.800 -0.916 0.000 1.123 17 F CA -0.847 56.824 58.000 -0.549 0.000 1.044 17 F CB 1.165 39.996 39.000 -0.281 0.000 1.135 17 F HN 0.196 nan 8.300 nan 0.000 0.461 18 V N 5.265 124.391 119.914 -1.314 0.000 2.383 18 V HA 0.274 4.397 4.120 0.005 0.000 0.275 18 V C -0.015 175.372 176.094 -1.178 0.000 1.036 18 V CA -0.451 61.238 62.300 -1.017 0.000 0.889 18 V CB 1.187 32.522 31.823 -0.815 0.000 0.985 18 V HN 0.780 nan 8.190 nan 0.000 0.459 19 S N 3.954 119.256 115.700 -0.663 0.000 2.422 19 S HA 0.435 4.908 4.470 0.005 0.000 0.298 19 S C 0.766 175.183 174.600 -0.305 0.000 1.118 19 S CA -0.546 57.412 58.200 -0.403 0.000 1.083 19 S CB 0.200 63.343 63.200 -0.095 0.000 0.971 19 S HN 0.512 nan 8.310 nan 0.000 0.478 20 F N 3.828 123.701 119.950 -0.128 0.000 2.333 20 F HA -0.034 4.496 4.527 0.004 0.000 0.300 20 F C 2.292 178.059 175.800 -0.055 0.000 1.083 20 F CA 0.844 58.785 58.000 -0.097 0.000 1.395 20 F CB -0.377 38.606 39.000 -0.028 0.000 1.056 20 F HN 0.643 nan 8.300 nan 0.000 0.529 21 K N -0.033 120.445 120.400 0.130 0.000 2.147 21 K HA -0.170 4.153 4.320 0.005 0.000 0.205 21 K C 1.184 177.811 176.600 0.046 0.000 1.049 21 K CA 1.974 58.315 56.287 0.091 0.000 0.936 21 K CB -0.429 32.113 32.500 0.069 0.000 0.722 21 K HN 0.046 nan 8.250 nan 0.000 0.446 22 D N 1.395 121.793 120.400 -0.003 0.000 2.269 22 D HA -0.057 4.586 4.640 0.005 0.000 0.208 22 D C 1.640 177.913 176.300 -0.045 0.000 0.963 22 D CA 1.107 55.092 54.000 -0.024 0.000 0.864 22 D CB 0.057 40.828 40.800 -0.049 0.000 0.936 22 D HN 0.624 nan 8.370 nan 0.000 0.505 23 I N -4.925 115.590 120.570 -0.092 0.000 3.974 23 I HA 0.430 4.604 4.170 0.005 0.000 0.334 23 I C 1.238 177.323 176.117 -0.054 0.000 1.437 23 I CA 0.085 61.287 61.300 -0.164 0.000 1.113 23 I CB 0.389 38.129 38.000 -0.433 0.000 1.063 23 I HN -0.021 nan 8.210 nan 0.000 0.400 24 G N 1.078 109.932 108.800 0.089 0.000 2.205 24 G HA2 -0.276 3.687 3.960 0.005 0.000 0.261 24 G HA3 -0.276 3.687 3.960 0.005 0.000 0.261 24 G C 0.249 175.422 174.900 0.454 0.000 0.980 24 G CA 0.437 45.682 45.100 0.242 0.000 0.632 24 G HN 0.502 nan 8.290 nan 0.000 0.533 25 W N 2.226 123.609 121.300 0.138 0.000 2.961 25 W HA 0.173 4.837 4.660 0.007 0.000 0.240 25 W C 1.894 178.221 176.519 -0.320 0.000 1.305 25 W CA 0.309 57.621 57.345 -0.056 0.000 1.465 25 W CB -0.726 28.581 29.460 -0.254 0.000 1.135 25 W HN 0.638 nan 8.180 nan 0.000 0.688 26 N N 1.110 119.896 118.700 0.143 0.000 2.512 26 N HA -0.147 4.596 4.740 0.005 0.000 0.183 26 N C 0.647 176.210 175.510 0.088 0.000 1.073 26 N CA 1.439 54.535 53.050 0.076 0.000 0.911 26 N CB -0.738 37.828 38.487 0.131 0.000 0.964 26 N HN 0.220 nan 8.380 nan 0.000 0.447 27 D N -0.387 120.104 120.400 0.150 0.000 2.363 27 D HA -0.109 4.535 4.640 0.005 0.000 0.220 27 D C 1.437 177.904 176.300 0.278 0.000 0.994 27 D CA 0.238 54.347 54.000 0.182 0.000 0.890 27 D CB -0.643 40.261 40.800 0.174 0.000 0.906 27 D HN 0.677 nan 8.370 nan 0.000 0.530 28 W N -0.009 121.361 121.300 0.116 0.000 2.661 28 W HA 0.405 5.068 4.660 0.004 0.000 0.288 28 W C -0.509 176.108 176.519 0.163 0.000 1.014 28 W CA -0.555 56.895 57.345 0.174 0.000 1.396 28 W CB 0.081 29.566 29.460 0.043 0.000 0.963 28 W HN -0.233 nan 8.180 nan 0.000 0.584 29 I N 2.127 122.437 120.570 -0.432 0.000 2.339 29 I HA 0.174 4.348 4.170 0.005 0.000 0.290 29 I C 1.212 177.245 176.117 -0.139 0.000 0.994 29 I CA -0.614 60.413 61.300 -0.455 0.000 1.191 29 I CB 2.068 39.486 38.000 -0.971 0.000 1.343 29 I HN -0.259 nan 8.210 nan 0.000 0.458 30 I N 4.989 125.511 120.570 -0.081 0.000 2.400 30 I HA 0.157 4.331 4.170 0.005 0.000 0.248 30 I C 0.944 177.061 176.117 0.001 0.000 1.109 30 I CA 0.570 61.855 61.300 -0.026 0.000 1.425 30 I CB 0.103 38.051 38.000 -0.086 0.000 1.094 30 I HN 0.624 nan 8.210 nan 0.000 0.425 31 A N 0.696 123.513 122.820 -0.005 0.000 2.547 31 A HA 0.645 4.969 4.320 0.005 0.000 0.297 31 A C -2.709 174.911 177.584 0.060 0.000 1.056 31 A CA -1.093 50.969 52.037 0.042 0.000 0.688 31 A CB 0.930 19.943 19.000 0.022 0.000 1.282 31 A HN -0.183 nan 8.150 nan 0.000 0.400 32 P HA 0.244 nan 4.420 nan 0.000 0.279 32 P C 0.816 178.253 177.300 0.228 0.000 1.282 32 P CA 0.099 63.277 63.100 0.130 0.000 0.788 32 P CB 1.004 32.768 31.700 0.106 0.000 1.139 33 S N -1.880 113.917 115.700 0.163 0.000 2.528 33 S HA 0.346 4.820 4.470 0.005 0.000 0.219 33 S C 0.906 175.500 174.600 -0.010 0.000 0.985 33 S CA 0.535 58.844 58.200 0.182 0.000 0.914 33 S CB -0.730 62.543 63.200 0.121 0.000 0.776 33 S HN 0.820 nan 8.310 nan 0.000 0.526 34 G N -0.085 108.600 108.800 -0.191 0.000 2.430 34 G HA2 0.519 4.483 3.960 0.005 0.000 0.300 34 G HA3 0.519 4.483 3.960 0.005 0.000 0.300 34 G C -1.854 172.666 174.900 -0.634 0.000 1.330 34 G CA -0.419 44.167 45.100 -0.856 0.000 0.813 34 G HN 0.717 nan 8.290 nan 0.000 0.487 35 Y N -1.733 117.771 120.300 -1.327 0.000 2.656 35 Y HA 0.687 5.241 4.550 0.006 0.000 0.334 35 Y C -1.162 174.347 175.900 -0.652 0.000 1.179 35 Y CA -1.659 55.998 58.100 -0.739 0.000 1.050 35 Y CB 0.884 39.150 38.460 -0.325 0.000 1.308 35 Y HN 0.546 nan 8.280 nan 0.000 0.456 36 H N 2.338 121.358 119.070 -0.084 0.000 3.109 36 H HA 0.511 5.069 4.556 0.005 0.000 0.266 36 H C 0.591 175.842 175.328 -0.128 0.000 1.334 36 H CA 0.479 56.494 56.048 -0.054 0.000 1.456 36 H CB 1.043 30.880 29.762 0.124 0.000 1.587 36 H HN 0.908 nan 8.280 nan 0.000 0.500 37 A N 3.455 126.090 122.820 -0.308 0.000 1.930 37 A HA -0.072 4.251 4.320 0.005 0.000 0.215 37 A C 0.834 178.502 177.584 0.140 0.000 1.176 37 A CA 0.222 52.187 52.037 -0.120 0.000 0.632 37 A CB 0.029 18.863 19.000 -0.278 0.000 0.819 37 A HN 0.785 nan 8.150 nan 0.000 0.445 38 N N -2.548 116.275 118.700 0.204 0.000 6.481 38 N HA -0.178 4.565 4.740 0.005 0.000 0.407 38 N C -0.452 175.232 175.510 0.290 0.000 0.969 38 N CA 1.769 54.943 53.050 0.206 0.000 1.867 38 N CB -0.953 37.583 38.487 0.082 0.000 0.742 38 N HN 0.927 nan 8.380 nan 0.000 0.489 39 Y N -3.962 116.351 120.300 0.023 0.000 2.725 39 Y HA 0.746 5.299 4.550 0.005 0.000 0.333 39 Y C -0.884 175.004 175.900 -0.020 0.000 1.242 39 Y CA -1.340 56.746 58.100 -0.024 0.000 1.059 39 Y CB 0.682 39.077 38.460 -0.108 0.000 1.306 39 Y HN 0.674 nan 8.280 nan 0.000 0.454 40 c N 0.990 119.664 118.600 0.122 0.000 2.391 40 c HA 0.808 5.381 4.570 0.005 0.000 0.339 40 c C -0.490 173.654 174.090 0.090 0.000 1.205 40 c CA -0.396 55.951 56.329 0.029 0.000 1.937 40 c CB 0.894 43.422 42.510 0.031 0.000 2.341 40 c HN 0.824 nan 8.230 nan 0.000 0.516 41 E N -0.071 120.141 120.200 0.021 0.000 2.375 41 E HA 0.561 4.914 4.350 0.005 0.000 0.280 41 E C -0.405 176.200 176.600 0.008 0.000 0.972 41 E CA 0.033 56.461 56.400 0.046 0.000 0.782 41 E CB 2.321 32.064 29.700 0.072 0.000 1.229 41 E HN 1.264 nan 8.360 nan 0.000 0.439 42 G N 1.931 110.739 108.800 0.015 0.000 2.353 42 G HA2 -0.076 3.888 3.960 0.005 0.000 0.615 42 G HA3 -0.076 3.888 3.960 0.005 0.000 0.615 42 G C -1.011 173.891 174.900 0.005 0.000 1.280 42 G CA -0.369 44.734 45.100 0.005 0.000 1.000 42 G HN 0.644 nan 8.290 nan 0.000 0.516 43 E N -1.534 118.669 120.200 0.004 0.000 2.349 43 E HA 0.529 4.883 4.350 0.005 0.000 0.265 43 E C -0.565 176.033 176.600 -0.003 0.000 1.064 43 E CA -0.567 55.838 56.400 0.008 0.000 0.886 43 E CB 1.404 31.116 29.700 0.020 0.000 1.036 43 E HN 0.587 nan 8.360 nan 0.000 0.413 44 c N 4.751 123.353 118.600 0.004 0.000 2.317 44 c HA 0.458 5.031 4.570 0.005 0.000 0.306 44 c C -2.000 172.097 174.090 0.012 0.000 1.087 44 c CA -1.049 55.276 56.329 -0.006 0.000 1.529 44 c CB -0.369 42.141 42.510 -0.000 0.000 1.880 44 c HN 0.690 nan 8.230 nan 0.000 0.417 45 P HA 0.413 nan 4.420 nan 0.000 0.280 45 P C -0.682 176.691 177.300 0.122 0.000 1.272 45 P CA -0.256 62.904 63.100 0.099 0.000 0.819 45 P CB 1.186 32.985 31.700 0.166 0.000 1.122 46 S N -0.807 115.031 115.700 0.229 0.000 2.532 46 S HA 0.266 4.739 4.470 0.005 0.000 0.256 46 S C 0.432 175.182 174.600 0.250 0.000 1.298 46 S CA -0.484 57.820 58.200 0.174 0.000 1.166 46 S CB -0.671 62.578 63.200 0.082 0.000 1.022 46 S HN 0.376 nan 8.310 nan 0.000 0.480 47 H N 2.882 121.951 119.070 -0.003 0.000 2.476 47 H HA 0.240 4.799 4.556 0.005 0.000 0.292 47 H C 0.126 175.451 175.328 -0.005 0.000 1.019 47 H CA 0.004 56.050 56.048 -0.003 0.000 1.330 47 H CB 0.491 30.251 29.762 -0.003 0.000 1.451 47 H HN 0.426 nan 8.280 nan 0.000 0.535 48 I N 2.527 123.177 120.570 0.132 0.000 2.287 48 I HA 0.207 4.380 4.170 0.005 0.000 0.290 48 I C 0.711 176.848 176.117 0.034 0.000 1.069 48 I CA -0.711 60.627 61.300 0.062 0.000 1.237 48 I CB -0.307 37.716 38.000 0.039 0.000 1.418 48 I HN 0.049 nan 8.210 nan 0.000 0.481 49 A N 4.626 127.459 122.820 0.021 0.000 2.603 49 A HA 0.343 4.666 4.320 0.005 0.000 0.235 49 A C 1.439 179.018 177.584 -0.009 0.000 1.035 49 A CA 0.867 52.906 52.037 0.003 0.000 0.755 49 A CB -0.377 18.621 19.000 -0.003 0.000 0.954 49 A HN 1.501 nan 8.150 nan 0.000 0.511 50 G N 1.088 109.876 108.800 -0.020 0.000 2.136 50 G HA2 -0.089 3.875 3.960 0.005 0.000 0.242 50 G HA3 -0.089 3.875 3.960 0.005 0.000 0.242 50 G C 0.277 175.153 174.900 -0.040 0.000 0.989 50 G CA 0.641 45.717 45.100 -0.040 0.000 0.682 50 G HN 1.489 nan 8.290 nan 0.000 0.522 51 T N -0.374 114.167 114.554 -0.022 0.000 2.933 51 T HA 0.764 5.117 4.350 0.005 0.000 0.305 51 T C -0.049 174.646 174.700 -0.007 0.000 1.092 51 T CA 0.743 62.834 62.100 -0.016 0.000 1.008 51 T CB 1.575 70.440 68.868 -0.005 0.000 1.102 51 T HN 1.314 nan 8.240 nan 0.000 0.469 52 S N 1.322 117.016 115.700 -0.010 0.000 2.519 52 S HA 0.738 5.211 4.470 0.005 0.000 0.309 52 S C 0.908 175.506 174.600 -0.004 0.000 1.100 52 S CA -0.009 58.189 58.200 -0.003 0.000 1.059 52 S CB 0.793 63.990 63.200 -0.004 0.000 1.008 52 S HN 1.379 nan 8.310 nan 0.000 0.478 53 G N 2.010 110.809 108.800 -0.002 0.000 2.651 53 G HA2 -0.203 3.760 3.960 0.005 0.000 0.315 53 G HA3 -0.203 3.760 3.960 0.005 0.000 0.315 53 G C 0.837 175.733 174.900 -0.007 0.000 1.258 53 G CA 0.566 45.662 45.100 -0.006 0.000 1.002 53 G HN 2.092 nan 8.290 nan 0.000 0.551 54 S N 0.408 116.107 115.700 -0.002 0.000 2.525 54 S HA 0.379 4.852 4.470 0.005 0.000 0.285 54 S C 1.789 176.394 174.600 0.008 0.000 1.283 54 S CA 1.016 59.218 58.200 0.004 0.000 1.072 54 S CB 0.860 64.068 63.200 0.012 0.000 0.867 54 S HN 2.055 nan 8.310 nan 0.000 0.492 55 S N 5.013 120.717 115.700 0.007 0.000 2.496 55 S HA 0.083 4.557 4.470 0.005 0.000 0.224 55 S C 1.412 176.025 174.600 0.022 0.000 0.996 55 S CA 0.249 58.453 58.200 0.007 0.000 0.927 55 S CB -0.366 62.838 63.200 0.006 0.000 0.774 55 S HN 0.772 nan 8.310 nan 0.000 0.524 56 L N 1.263 122.505 121.223 0.032 0.000 2.416 56 L HA 0.266 4.610 4.340 0.005 0.000 0.216 56 L C 1.413 178.335 176.870 0.087 0.000 1.098 56 L CA 0.110 54.983 54.840 0.054 0.000 0.840 56 L CB -0.239 41.847 42.059 0.045 0.000 0.981 56 L HN 0.293 nan 8.230 nan 0.000 0.462 57 S N -0.154 115.594 115.700 0.079 0.000 2.481 57 S HA -0.017 4.456 4.470 0.005 0.000 0.282 57 S C 1.014 175.706 174.600 0.152 0.000 1.243 57 S CA -0.375 57.898 58.200 0.121 0.000 1.078 57 S CB 0.165 63.425 63.200 0.100 0.000 0.916 57 S HN 0.200 nan 8.310 nan 0.000 0.495 58 F N 5.895 125.875 119.950 0.049 0.000 2.046 58 F HA -0.159 4.371 4.527 0.005 0.000 0.297 58 F C 2.462 178.281 175.800 0.031 0.000 1.123 58 F CA 2.554 60.576 58.000 0.037 0.000 1.199 58 F CB -0.647 38.374 39.000 0.034 0.000 0.972 58 F HN 0.927 nan 8.300 nan 0.000 0.474 59 H N 0.127 119.312 119.070 0.192 0.000 2.260 59 H HA -0.237 4.323 4.556 0.006 0.000 0.288 59 H C 2.391 177.693 175.328 -0.044 0.000 1.094 59 H CA 2.505 58.597 56.048 0.074 0.000 1.197 59 H CB -0.706 29.093 29.762 0.062 0.000 1.346 59 H HN 0.391 nan 8.280 nan 0.000 0.486 60 S N -0.941 114.847 115.700 0.146 0.000 2.481 60 S HA -0.059 4.415 4.470 0.005 0.000 0.231 60 S C 2.074 176.633 174.600 -0.069 0.000 0.996 60 S CA 1.122 59.343 58.200 0.035 0.000 0.942 60 S CB -0.377 62.855 63.200 0.055 0.000 0.768 60 S HN 0.401 nan 8.310 nan 0.000 0.520 61 T N 2.527 117.017 114.554 -0.106 0.000 2.915 61 T HA -0.024 4.329 4.350 0.005 0.000 0.269 61 T C 2.008 176.580 174.700 -0.214 0.000 1.071 61 T CA 1.282 63.281 62.100 -0.170 0.000 1.132 61 T CB -0.465 68.262 68.868 -0.235 0.000 0.878 61 T HN 0.573 nan 8.240 nan 0.000 0.479 62 V N -0.108 119.630 119.914 -0.294 0.000 2.407 62 V HA -0.024 4.099 4.120 0.005 0.000 0.245 62 V C 2.191 178.221 176.094 -0.107 0.000 1.041 62 V CA 0.883 63.043 62.300 -0.232 0.000 1.040 62 V CB -0.774 30.902 31.823 -0.244 0.000 0.671 62 V HN 0.199 nan 8.190 nan 0.000 0.455 63 I N 2.472 122.899 120.570 -0.238 0.000 2.142 63 I HA -0.226 3.948 4.170 0.005 0.000 0.240 63 I C 2.730 178.766 176.117 -0.135 0.000 1.078 63 I CA 1.834 62.919 61.300 -0.358 0.000 1.343 63 I CB -2.014 35.672 38.000 -0.524 0.000 1.046 63 I HN 0.594 nan 8.210 nan 0.000 0.405 64 N N 0.413 119.057 118.700 -0.094 0.000 2.096 64 N HA -0.309 4.435 4.740 0.005 0.000 0.195 64 N C 2.082 177.606 175.510 0.023 0.000 1.017 64 N CA 2.262 55.294 53.050 -0.031 0.000 0.870 64 N CB -0.265 38.191 38.487 -0.053 0.000 1.024 64 N HN 0.587 nan 8.380 nan 0.000 0.434 65 H N -1.487 117.550 119.070 -0.055 0.000 2.317 65 H HA -0.030 4.530 4.556 0.005 0.000 0.304 65 H C 1.779 177.107 175.328 0.000 0.000 1.067 65 H CA 1.299 57.312 56.048 -0.060 0.000 1.352 65 H CB -0.126 29.554 29.762 -0.137 0.000 1.398 65 H HN 0.236 nan 8.280 nan 0.000 0.510 66 Y N 0.209 120.622 120.300 0.188 0.000 2.256 66 Y HA -0.304 4.249 4.550 0.005 0.000 0.288 66 Y C 2.878 178.923 175.900 0.242 0.000 1.155 66 Y CA 1.374 59.594 58.100 0.201 0.000 1.203 66 Y CB -0.126 38.485 38.460 0.251 0.000 0.980 66 Y HN 0.305 nan 8.280 nan 0.000 0.530 67 R N 0.696 121.428 120.500 0.385 0.000 2.115 67 R HA -0.228 4.115 4.340 0.005 0.000 0.239 67 R C 1.721 178.130 176.300 0.181 0.000 1.133 67 R CA 2.210 58.480 56.100 0.284 0.000 0.935 67 R CB -1.724 28.671 30.300 0.158 0.000 0.853 67 R HN 0.465 nan 8.270 nan 0.000 0.433 68 M N 1.050 120.718 119.600 0.113 0.000 2.766 68 M HA 0.224 4.708 4.480 0.005 0.000 0.208 68 M C 0.911 177.254 176.300 0.071 0.000 1.152 68 M CA 0.874 56.207 55.300 0.054 0.000 1.013 68 M CB -0.266 32.316 32.600 -0.030 0.000 1.813 68 M HN 0.696 nan 8.290 nan 0.000 0.478 74 F N -1.326 118.625 119.950 0.002 0.000 2.749 74 F HA 0.565 5.095 4.527 0.005 0.000 0.380 74 F C 1.680 177.492 175.800 0.021 0.000 1.365 74 F CA 0.079 58.087 58.000 0.014 0.000 1.186 74 F CB 0.206 39.220 39.000 0.022 0.000 1.080 74 F HN 0.202 nan 8.300 nan 0.000 0.513 75 A N 0.544 123.431 122.820 0.112 0.000 1.898 75 A HA -0.151 4.172 4.320 0.005 0.000 0.216 75 A C 1.999 179.629 177.584 0.076 0.000 1.181 75 A CA 1.820 53.907 52.037 0.082 0.000 0.620 75 A CB -1.237 17.788 19.000 0.041 0.000 0.819 75 A HN 0.508 nan 8.150 nan 0.000 0.442 76 N N -0.238 118.503 118.700 0.068 0.000 2.567 76 N HA 0.359 5.102 4.740 0.005 0.000 0.195 76 N C 0.424 175.974 175.510 0.066 0.000 1.242 76 N CA 0.520 53.603 53.050 0.054 0.000 0.884 76 N CB -0.488 38.023 38.487 0.039 0.000 1.007 76 N HN 0.468 nan 8.380 nan 0.000 0.450 77 L N 0.268 121.543 121.223 0.087 0.000 2.325 77 L HA 0.619 4.962 4.340 0.005 0.000 0.279 77 L C 0.541 177.444 176.870 0.055 0.000 1.054 77 L CA -0.620 54.269 54.840 0.082 0.000 0.804 77 L CB 1.564 43.689 42.059 0.110 0.000 1.200 77 L HN 0.482 nan 8.230 nan 0.000 0.436 78 K N 1.395 121.821 120.400 0.043 0.000 2.395 78 K HA 0.731 5.054 4.320 0.005 0.000 0.247 78 K C -0.730 175.885 176.600 0.026 0.000 0.973 78 K CA -0.590 55.716 56.287 0.032 0.000 0.828 78 K CB 1.962 34.479 32.500 0.028 0.000 1.272 78 K HN 0.566 nan 8.250 nan 0.000 0.439 79 S N 0.281 115.993 115.700 0.020 0.000 2.498 79 S HA 0.536 5.009 4.470 0.005 0.000 0.317 79 S C -0.574 174.033 174.600 0.012 0.000 1.090 79 S CA -0.679 57.530 58.200 0.014 0.000 1.089 79 S CB 0.515 63.721 63.200 0.011 0.000 0.997 79 S HN 0.726 nan 8.310 nan 0.000 0.470 80 C N 1.644 120.951 119.300 0.011 0.000 2.345 80 C HA 0.548 5.011 4.460 0.005 0.000 0.370 80 C C 0.912 175.907 174.990 0.007 0.000 1.209 80 C CA -0.898 58.126 59.018 0.010 0.000 2.133 80 C CB 0.734 28.482 27.740 0.012 0.000 2.293 80 C HN 0.913 nan 8.230 nan 0.000 0.544 81 c N 3.599 122.205 118.600 0.009 0.000 2.349 81 c HA 0.684 5.257 4.570 0.005 0.000 0.348 81 c C 0.113 174.212 174.090 0.015 0.000 1.223 81 c CA -0.013 56.320 56.329 0.007 0.000 1.746 81 c CB -2.147 40.367 42.510 0.008 0.000 2.360 81 c HN 0.754 nan 8.230 nan 0.000 0.533 82 V N 4.059 123.980 119.914 0.012 0.000 3.160 82 V HA 0.768 4.892 4.120 0.005 0.000 0.310 82 V C -2.961 173.145 176.094 0.019 0.000 1.181 82 V CA -2.565 59.747 62.300 0.019 0.000 1.047 82 V CB 1.541 33.373 31.823 0.015 0.000 1.068 82 V HN 0.567 nan 8.190 nan 0.000 0.441 83 P HA 0.266 nan 4.420 nan 0.000 0.267 83 P C 0.558 177.869 177.300 0.019 0.000 1.205 83 P CA 0.429 63.546 63.100 0.029 0.000 0.765 83 P CB 0.688 32.414 31.700 0.044 0.000 0.828 84 T N -0.605 113.958 114.554 0.016 0.000 3.001 84 T HA 0.237 4.590 4.350 0.005 0.000 0.251 84 T C 0.387 175.097 174.700 0.016 0.000 1.040 84 T CA 0.180 62.286 62.100 0.012 0.000 0.985 84 T CB 0.147 69.020 68.868 0.008 0.000 1.011 84 T HN 0.151 nan 8.240 nan 0.000 0.509 85 K N 0.939 121.352 120.400 0.022 0.000 2.581 85 K HA 0.655 4.979 4.320 0.005 0.000 0.249 85 K C -1.974 174.649 176.600 0.038 0.000 0.966 85 K CA -0.787 55.516 56.287 0.027 0.000 0.811 85 K CB 1.038 33.552 32.500 0.024 0.000 1.223 85 K HN 0.115 nan 8.250 nan 0.000 0.438 86 L N 2.164 123.412 121.223 0.042 0.000 2.303 86 L HA 0.690 5.033 4.340 0.005 0.000 0.266 86 L C -0.192 176.709 176.870 0.051 0.000 1.011 86 L CA -0.864 54.009 54.840 0.055 0.000 0.818 86 L CB 1.827 43.923 42.059 0.062 0.000 1.326 86 L HN 0.503 nan 8.230 nan 0.000 0.435 87 R N 1.426 121.964 120.500 0.063 0.000 2.686 87 R HA 0.592 4.935 4.340 0.005 0.000 0.283 87 R C -2.847 173.487 176.300 0.056 0.000 0.978 87 R CA -1.757 54.377 56.100 0.057 0.000 0.897 87 R CB 2.717 33.056 30.300 0.065 0.000 1.192 87 R HN 0.344 nan 8.270 nan 0.000 0.457 88 P HA 0.269 nan 4.420 nan 0.000 0.276 88 P C -0.968 176.341 177.300 0.015 0.000 1.261 88 P CA -0.471 62.644 63.100 0.025 0.000 0.800 88 P CB 1.188 32.900 31.700 0.021 0.000 1.066 89 M N 0.050 119.641 119.600 -0.016 0.000 2.501 89 M HA 0.282 4.766 4.480 0.005 0.000 0.293 89 M C -0.644 175.639 176.300 -0.028 0.000 1.192 89 M CA -0.536 54.743 55.300 -0.034 0.000 0.886 89 M CB 2.235 34.763 32.600 -0.120 0.000 1.710 89 M HN 0.186 nan 8.290 nan 0.000 0.457 90 S N 3.735 119.429 115.700 -0.009 0.000 2.549 90 S HA 0.511 4.984 4.470 0.005 0.000 0.279 90 S C -0.627 173.975 174.600 0.004 0.000 1.321 90 S CA -0.240 57.963 58.200 0.005 0.000 1.054 90 S CB 0.605 63.811 63.200 0.010 0.000 0.899 90 S HN 0.689 nan 8.310 nan 0.000 0.497 91 M N 2.950 122.574 119.600 0.039 0.000 2.501 91 M HA 0.561 5.044 4.480 0.005 0.000 0.293 91 M C -2.008 174.373 176.300 0.134 0.000 1.192 91 M CA -0.831 54.507 55.300 0.063 0.000 0.886 91 M CB 1.825 34.436 32.600 0.019 0.000 1.710 91 M HN 0.548 nan 8.290 nan 0.000 0.457 92 L N 5.360 126.629 121.223 0.077 0.000 2.343 92 L HA 0.675 5.018 4.340 0.005 0.000 0.278 92 L C -1.703 175.150 176.870 -0.029 0.000 0.996 92 L CA -0.153 54.666 54.840 -0.035 0.000 0.831 92 L CB 1.098 43.111 42.059 -0.076 0.000 1.232 92 L HN 0.678 nan 8.230 nan 0.000 0.413 93 Y N 1.984 122.164 120.300 -0.200 0.000 2.705 93 Y HA 0.598 5.151 4.550 0.005 0.000 0.332 93 Y C -1.812 173.970 175.900 -0.196 0.000 1.221 93 Y CA -1.574 56.419 58.100 -0.178 0.000 1.059 93 Y CB 0.938 39.370 38.460 -0.047 0.000 1.298 93 Y HN 0.340 nan 8.280 nan 0.000 0.459 94 Y N 2.323 122.801 120.300 0.296 0.000 2.335 94 Y HA 0.280 4.833 4.550 0.005 0.000 0.339 94 Y C 0.129 176.193 175.900 0.274 0.000 0.987 94 Y CA -0.683 57.519 58.100 0.171 0.000 1.140 94 Y CB 0.947 39.511 38.460 0.174 0.000 1.173 94 Y HN 0.732 nan 8.280 nan 0.000 0.486 95 D N 0.453 120.995 120.400 0.236 0.000 2.414 95 D HA -0.035 4.609 4.640 0.005 0.000 0.251 95 D C 0.215 176.561 176.300 0.076 0.000 1.252 95 D CA -0.312 53.794 54.000 0.177 0.000 0.999 95 D CB 0.661 41.517 40.800 0.094 0.000 1.093 95 D HN 0.438 nan 8.370 nan 0.000 0.515 96 D N -0.933 119.457 120.400 -0.016 0.000 2.378 96 D HA 0.075 4.718 4.640 0.005 0.000 0.227 96 D C 1.360 177.641 176.300 -0.031 0.000 1.012 96 D CA 0.637 54.599 54.000 -0.065 0.000 0.905 96 D CB -0.123 40.606 40.800 -0.117 0.000 0.895 96 D HN 0.636 nan 8.370 nan 0.000 0.532 97 G N -0.057 108.742 108.800 -0.001 0.000 3.277 97 G HA2 0.044 4.008 3.960 0.005 0.000 0.243 97 G HA3 0.044 4.008 3.960 0.005 0.000 0.243 97 G C 0.417 175.330 174.900 0.023 0.000 1.107 97 G CA -0.325 44.775 45.100 0.000 0.000 0.771 97 G HN -0.028 nan 8.290 nan 0.000 0.544 98 Q N -0.621 119.217 119.800 0.062 0.000 2.503 98 Q HA -0.186 4.158 4.340 0.005 0.000 0.267 98 Q C -0.141 175.987 176.000 0.213 0.000 1.030 98 Q CA 0.819 56.699 55.803 0.128 0.000 1.041 98 Q CB -2.472 26.253 28.738 -0.023 0.000 1.406 98 Q HN 0.719 nan 8.270 nan 0.000 0.524 99 N N 0.293 119.071 118.700 0.130 0.000 2.529 99 N HA 0.460 5.203 4.740 0.005 0.000 0.278 99 N C -0.147 175.371 175.510 0.014 0.000 1.146 99 N CA -0.399 52.691 53.050 0.065 0.000 0.980 99 N CB 0.841 39.327 38.487 -0.002 0.000 1.124 99 N HN 0.169 nan 8.380 nan 0.000 0.458 100 I N 2.684 123.205 120.570 -0.081 0.000 2.371 100 I HA 0.218 4.391 4.170 0.005 0.000 0.290 100 I C -0.274 175.660 176.117 -0.304 0.000 1.028 100 I CA -0.289 60.834 61.300 -0.295 0.000 1.345 100 I CB 0.400 38.223 38.000 -0.295 0.000 1.407 100 I HN 0.307 nan 8.210 nan 0.000 0.501 101 I N 6.609 126.876 120.570 -0.504 0.000 2.433 101 I HA 0.355 4.528 4.170 0.005 0.000 0.292 101 I C -0.056 175.768 176.117 -0.489 0.000 1.001 101 I CA -0.774 60.205 61.300 -0.534 0.000 1.119 101 I CB 1.755 39.260 38.000 -0.825 0.000 1.289 101 I HN 0.506 nan 8.210 nan 0.000 0.438 102 K N 6.451 126.706 120.400 -0.242 0.000 2.265 102 K HA 0.460 4.783 4.320 0.005 0.000 0.267 102 K C -1.092 175.484 176.600 -0.040 0.000 0.994 102 K CA -0.391 55.822 56.287 -0.122 0.000 0.860 102 K CB 1.536 33.990 32.500 -0.076 0.000 1.099 102 K HN 0.666 nan 8.250 nan 0.000 0.448 103 K N 2.755 123.199 120.400 0.072 0.000 2.469 103 K HA 0.247 4.570 4.320 0.005 0.000 0.254 103 K C -1.383 175.265 176.600 0.080 0.000 0.939 103 K CA -0.747 55.603 56.287 0.105 0.000 0.812 103 K CB 1.345 33.973 32.500 0.213 0.000 1.301 103 K HN 0.443 nan 8.250 nan 0.000 0.433 104 D N 3.469 123.896 120.400 0.046 0.000 2.374 104 D HA 0.159 4.802 4.640 0.005 0.000 0.240 104 D C -0.153 176.162 176.300 0.024 0.000 1.229 104 D CA -0.073 53.944 54.000 0.027 0.000 0.895 104 D CB 0.363 41.175 40.800 0.020 0.000 1.046 104 D HN 0.254 nan 8.370 nan 0.000 0.498 105 I N 2.795 123.370 120.570 0.009 0.000 2.325 105 I HA 0.078 4.252 4.170 0.005 0.000 0.291 105 I C 0.876 176.995 176.117 0.002 0.000 1.019 105 I CA -0.672 60.627 61.300 -0.002 0.000 1.302 105 I CB 0.445 38.425 38.000 -0.034 0.000 1.401 105 I HN 0.080 nan 8.210 nan 0.000 0.485 106 Q N 5.174 124.983 119.800 0.014 0.000 2.421 106 Q HA 0.131 4.474 4.340 0.005 0.000 0.255 106 Q C 0.361 176.379 176.000 0.031 0.000 1.013 106 Q CA 0.098 55.914 55.803 0.021 0.000 0.895 106 Q CB 0.445 29.196 28.738 0.022 0.000 1.271 106 Q HN 0.487 nan 8.270 nan 0.000 0.460 107 N N 0.542 119.267 118.700 0.041 0.000 2.758 107 N HA -0.171 4.572 4.740 0.005 0.000 0.248 107 N C 0.241 175.800 175.510 0.083 0.000 1.076 107 N CA 0.498 53.584 53.050 0.059 0.000 0.696 107 N CB -0.504 38.014 38.487 0.052 0.000 0.979 107 N HN 0.500 nan 8.380 nan 0.000 0.550 108 M N -0.487 119.161 119.600 0.081 0.000 2.429 108 M HA 0.219 4.702 4.480 0.005 0.000 0.265 108 M C 0.949 177.405 176.300 0.260 0.000 1.120 108 M CA 0.849 56.220 55.300 0.118 0.000 1.173 108 M CB 0.196 32.777 32.600 -0.033 0.000 1.343 108 M HN 0.123 nan 8.290 nan 0.000 0.464 109 I N 1.023 121.719 120.570 0.210 0.000 2.362 109 I HA 0.215 4.388 4.170 0.005 0.000 0.289 109 I C -0.558 175.653 176.117 0.158 0.000 0.994 109 I CA -0.721 60.723 61.300 0.239 0.000 1.158 109 I CB 2.171 40.304 38.000 0.221 0.000 1.315 109 I HN -0.283 nan 8.210 nan 0.000 0.451 110 V N 6.732 126.736 119.914 0.150 0.000 2.439 110 V HA 0.033 4.156 4.120 0.005 0.000 0.271 110 V C 1.029 177.169 176.094 0.077 0.000 1.040 110 V CA 0.353 62.714 62.300 0.101 0.000 1.002 110 V CB 1.011 32.892 31.823 0.097 0.000 1.000 110 V HN 0.825 nan 8.190 nan 0.000 0.477 111 E N 3.220 123.456 120.200 0.060 0.000 2.340 111 E HA 0.154 4.508 4.350 0.005 0.000 0.198 111 E C 0.326 176.940 176.600 0.023 0.000 0.961 111 E CA 0.309 56.736 56.400 0.044 0.000 0.905 111 E CB 0.654 30.381 29.700 0.045 0.000 0.884 111 E HN 0.803 nan 8.360 nan 0.000 0.491 112 E N -1.097 119.115 120.200 0.021 0.000 2.372 112 E HA 0.344 4.698 4.350 0.005 0.000 0.279 112 E C -1.851 174.753 176.600 0.007 0.000 0.946 112 E CA -0.599 55.806 56.400 0.008 0.000 0.769 112 E CB 1.958 31.663 29.700 0.008 0.000 1.230 112 E HN 0.027 nan 8.360 nan 0.000 0.442 113 c N 1.860 120.457 118.600 -0.004 0.000 2.561 113 c HA 1.031 5.605 4.570 0.005 0.000 0.319 113 c C 0.207 174.291 174.090 -0.010 0.000 1.198 113 c CA -0.456 55.870 56.329 -0.005 0.000 1.665 113 c CB 0.985 43.485 42.510 -0.017 0.000 2.258 113 c HN 0.753 nan 8.230 nan 0.000 0.493 114 G N 0.581 109.377 108.800 -0.007 0.000 2.703 114 G HA2 0.549 4.513 3.960 0.005 0.000 0.294 114 G HA3 0.549 4.513 3.960 0.005 0.000 0.294 114 G C -1.286 173.608 174.900 -0.009 0.000 1.451 114 G CA -0.318 44.775 45.100 -0.012 0.000 0.869 114 G HN 0.842 nan 8.290 nan 0.000 0.516 115 c N 1.626 120.217 118.600 -0.015 0.000 2.585 115 c HA 0.599 5.172 4.570 0.005 0.000 0.406 115 c C 1.570 175.656 174.090 -0.006 0.000 1.312 115 c CA -0.230 56.093 56.329 -0.011 0.000 1.924 115 c CB -0.326 42.173 42.510 -0.018 0.000 2.578 115 c HN 0.893 nan 8.230 nan 0.000 0.580 116 S N 0.000 115.699 115.700 -0.002 0.000 2.498 116 S HA 0.000 4.473 4.470 0.005 0.000 0.327 116 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 116 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 116 S HN 0.000 nan 8.310 nan 0.000 0.517