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 1lel_1_A DATA FIRST_RESID 3 DATA SEQUENCE KcSLTGKWTN DLGSNMTIGA VNSRGEFTGT YTTAXXXXXX XXKESPLHGT DATA SEQUENCE ENTINKRTQP TFGFTVNWKF SESTTVFTGQ cFIDRNGKEV LKTMWLLRSS DATA SEQUENCE VNDIGDDWKA TRVGINIFTR L 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.628 176.600 0.047 0.000 0.988 3 K CA 0.000 56.307 56.287 0.033 0.000 0.838 3 K CB 0.000 32.513 32.500 0.022 0.000 1.064 4 c N 2.154 120.784 118.600 0.050 0.000 2.647 4 c HA 0.522 5.092 4.570 -0.001 0.000 0.273 4 c C -0.108 174.026 174.090 0.074 0.000 1.088 4 c CA -0.274 56.104 56.329 0.081 0.000 1.529 4 c CB -0.639 41.926 42.510 0.091 0.000 1.810 4 c HN 0.567 nan 8.230 nan 0.000 0.422 5 S N 3.079 118.821 115.700 0.070 0.000 2.576 5 S HA 0.376 4.845 4.470 -0.001 0.000 0.276 5 S C 0.813 175.491 174.600 0.130 0.000 1.339 5 S CA -0.288 57.937 58.200 0.043 0.000 1.039 5 S CB 0.752 63.954 63.200 0.004 0.000 0.902 5 S HN 0.701 nan 8.310 nan 0.000 0.516 6 L N 3.577 124.791 121.223 -0.015 0.000 2.202 6 L HA 0.209 4.548 4.340 -0.001 0.000 0.205 6 L C 1.422 178.339 176.870 0.079 0.000 1.083 6 L CA 1.068 55.860 54.840 -0.080 0.000 0.790 6 L CB -1.013 40.696 42.059 -0.583 0.000 0.942 6 L HN 0.706 nan 8.230 nan 0.000 0.452 7 T N 0.780 115.285 114.554 -0.082 0.000 2.849 7 T HA 0.411 4.761 4.350 -0.001 0.000 0.289 7 T C 0.518 175.168 174.700 -0.083 0.000 1.010 7 T CA 0.930 62.974 62.100 -0.094 0.000 1.161 7 T CB -0.147 68.661 68.868 -0.100 0.000 0.989 7 T HN 0.610 nan 8.240 nan 0.000 0.523 8 G N 2.866 111.596 108.800 -0.115 0.000 2.293 8 G HA2 0.122 4.082 3.960 -0.001 0.000 0.282 8 G HA3 0.122 4.082 3.960 -0.001 0.000 0.282 8 G C -1.704 173.037 174.900 -0.264 0.000 1.299 8 G CA -1.078 43.877 45.100 -0.242 0.000 1.018 8 G HN 0.662 nan 8.290 nan 0.000 0.478 9 K N -0.692 119.463 120.400 -0.408 0.000 2.207 9 K HA 0.683 5.002 4.320 -0.001 0.000 0.255 9 K C -1.327 174.992 176.600 -0.468 0.000 0.941 9 K CA -0.451 55.673 56.287 -0.272 0.000 0.825 9 K CB 1.978 34.372 32.500 -0.176 0.000 1.119 9 K HN 0.496 nan 8.250 nan 0.000 0.430 10 W N -0.161 121.093 121.300 -0.076 0.000 3.029 10 W HA 0.482 5.142 4.660 -0.001 0.000 0.339 10 W C -0.278 176.327 176.519 0.144 0.000 1.198 10 W CA -0.627 56.734 57.345 0.026 0.000 1.148 10 W CB 2.087 31.512 29.460 -0.059 0.000 1.451 10 W HN 0.392 nan 8.180 nan 0.000 0.564 11 T N 1.239 116.133 114.554 0.567 0.000 2.894 11 T HA 0.520 4.869 4.350 -0.001 0.000 0.309 11 T C -1.030 173.882 174.700 0.352 0.000 1.208 11 T CA -0.619 61.719 62.100 0.397 0.000 1.016 11 T CB 0.884 69.863 68.868 0.185 0.000 1.192 11 T HN 0.530 nan 8.240 nan 0.000 0.491 12 N N 1.012 119.762 118.700 0.083 0.000 2.619 12 N HA 0.359 5.098 4.740 -0.001 0.000 0.294 12 N C 0.523 175.997 175.510 -0.061 0.000 1.279 12 N CA -0.653 52.285 53.050 -0.187 0.000 0.867 12 N CB 0.505 38.595 38.487 -0.662 0.000 1.329 12 N HN 0.611 nan 8.380 nan 0.000 0.557 13 D N -0.960 119.397 120.400 -0.071 0.000 2.403 13 D HA -0.112 4.528 4.640 -0.001 0.000 0.227 13 D C 0.723 177.028 176.300 0.009 0.000 0.995 13 D CA 0.384 54.378 54.000 -0.010 0.000 0.928 13 D CB -0.000 40.799 40.800 -0.000 0.000 0.887 13 D HN 0.404 nan 8.370 nan 0.000 0.529 14 L N -0.412 120.815 121.223 0.006 0.000 2.858 14 L HA 0.351 4.691 4.340 -0.001 0.000 0.251 14 L C 1.047 177.937 176.870 0.033 0.000 1.149 14 L CA 0.657 55.518 54.840 0.035 0.000 0.955 14 L CB 0.472 42.572 42.059 0.069 0.000 1.289 14 L HN 0.174 nan 8.230 nan 0.000 0.542 15 G N 0.441 109.256 108.800 0.026 0.000 2.289 15 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.280 15 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.280 15 G C 0.057 174.974 174.900 0.028 0.000 1.089 15 G CA 0.416 45.532 45.100 0.026 0.000 0.939 15 G HN 0.355 nan 8.290 nan 0.000 0.499 16 S N 0.561 116.282 115.700 0.035 0.000 2.664 16 S HA 0.432 4.902 4.470 -0.001 0.000 0.262 16 S C 0.292 174.894 174.600 0.004 0.000 1.229 16 S CA -0.912 57.292 58.200 0.008 0.000 1.151 16 S CB 0.693 63.925 63.200 0.054 0.000 1.054 16 S HN 0.489 nan 8.310 nan 0.000 0.483 17 N N 2.446 121.135 118.700 -0.019 0.000 2.326 17 N HA 0.476 5.216 4.740 -0.001 0.000 0.239 17 N C -0.181 175.262 175.510 -0.110 0.000 1.301 17 N CA 0.007 53.064 53.050 0.012 0.000 0.909 17 N CB 0.237 38.723 38.487 -0.002 0.000 1.156 17 N HN 0.636 nan 8.380 nan 0.000 0.462 18 M N -0.632 118.941 119.600 -0.044 0.000 2.426 18 M HA 0.272 4.751 4.480 -0.001 0.000 0.289 18 M C -1.805 174.477 176.300 -0.031 0.000 1.168 18 M CA -0.364 54.863 55.300 -0.121 0.000 0.933 18 M CB 1.763 34.209 32.600 -0.257 0.000 1.750 18 M HN 0.391 nan 8.290 nan 0.000 0.494 19 T N 4.822 119.338 114.554 -0.064 0.000 2.861 19 T HA 0.722 5.072 4.350 -0.001 0.000 0.287 19 T C -0.954 173.690 174.700 -0.094 0.000 1.003 19 T CA -0.521 61.544 62.100 -0.058 0.000 0.977 19 T CB 1.460 70.289 68.868 -0.065 0.000 0.996 19 T HN 0.541 nan 8.240 nan 0.000 0.448 20 I N 1.824 122.341 120.570 -0.088 0.000 2.498 20 I HA 0.498 4.668 4.170 -0.001 0.000 0.290 20 I C 1.063 177.113 176.117 -0.111 0.000 1.032 20 I CA -1.010 60.207 61.300 -0.139 0.000 1.073 20 I CB 2.003 39.839 38.000 -0.274 0.000 1.251 20 I HN 0.759 nan 8.210 nan 0.000 0.426 21 G N 3.559 112.316 108.800 -0.072 0.000 2.479 21 G HA2 0.423 4.383 3.960 -0.001 0.000 0.275 21 G HA3 0.423 4.383 3.960 -0.001 0.000 0.275 21 G C -0.059 174.810 174.900 -0.053 0.000 1.421 21 G CA -0.343 44.726 45.100 -0.051 0.000 1.059 21 G HN 0.745 nan 8.290 nan 0.000 0.535 22 A N -0.465 122.338 122.820 -0.028 0.000 2.391 22 A HA 0.496 4.816 4.320 -0.001 0.000 0.316 22 A C 0.333 177.922 177.584 0.008 0.000 1.381 22 A CA -0.448 51.574 52.037 -0.025 0.000 0.998 22 A CB -0.084 18.903 19.000 -0.022 0.000 1.147 22 A HN 0.813 nan 8.150 nan 0.000 0.545 23 V N 4.978 124.893 119.914 0.001 0.000 2.621 23 V HA -0.139 3.981 4.120 -0.001 0.000 0.300 23 V C 1.198 177.322 176.094 0.050 0.000 1.031 23 V CA 0.442 62.778 62.300 0.060 0.000 1.210 23 V CB -1.491 30.341 31.823 0.014 0.000 0.864 23 V HN 1.065 nan 8.190 nan 0.000 0.477 24 N N 4.674 123.414 118.700 0.066 0.000 2.285 24 N HA 0.032 4.772 4.740 -0.001 0.000 0.262 24 N C 1.523 177.056 175.510 0.039 0.000 1.299 24 N CA 0.258 53.332 53.050 0.041 0.000 0.930 24 N CB 0.248 38.756 38.487 0.036 0.000 1.157 24 N HN 0.550 nan 8.380 nan 0.000 0.532 25 S N 0.272 115.989 115.700 0.028 0.000 2.359 25 S HA -0.210 4.259 4.470 -0.001 0.000 0.222 25 S C 1.618 176.237 174.600 0.032 0.000 1.038 25 S CA 1.173 59.388 58.200 0.025 0.000 1.051 25 S CB -0.544 62.667 63.200 0.018 0.000 0.944 25 S HN 0.667 nan 8.310 nan 0.000 0.433 26 R N 1.337 121.857 120.500 0.033 0.000 2.323 26 R HA 0.255 4.595 4.340 -0.001 0.000 0.198 26 R C 1.506 177.838 176.300 0.054 0.000 0.988 26 R CA 0.444 56.566 56.100 0.036 0.000 1.041 26 R CB -0.363 29.954 30.300 0.028 0.000 0.926 26 R HN 0.726 nan 8.270 nan 0.000 0.476 27 G N 0.757 109.600 108.800 0.071 0.000 2.175 27 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.244 27 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.244 27 G C -0.198 174.807 174.900 0.174 0.000 0.982 27 G CA -0.158 45.011 45.100 0.115 0.000 0.641 27 G HN 0.388 nan 8.290 nan 0.000 0.527 28 E N -0.588 119.677 120.200 0.109 0.000 2.345 28 E HA 0.725 5.074 4.350 -0.001 0.000 0.259 28 E C 0.124 176.813 176.600 0.149 0.000 1.117 28 E CA 0.037 56.467 56.400 0.051 0.000 0.913 28 E CB 0.634 30.327 29.700 -0.012 0.000 1.057 28 E HN 0.854 nan 8.360 nan 0.000 0.432 29 F N -2.530 117.391 119.950 -0.049 0.000 2.807 29 F HA 0.620 5.146 4.527 -0.000 0.000 0.316 29 F C -1.214 174.465 175.800 -0.202 0.000 1.162 29 F CA -0.964 56.968 58.000 -0.115 0.000 0.910 29 F CB 0.927 39.851 39.000 -0.127 0.000 1.314 29 F HN 0.362 nan 8.300 nan 0.000 0.454 30 T N -1.001 113.532 114.554 -0.035 0.000 2.865 30 T HA 0.983 5.332 4.350 -0.001 0.000 0.294 30 T C -0.390 174.244 174.700 -0.110 0.000 1.119 30 T CA -0.509 61.410 62.100 -0.302 0.000 1.007 30 T CB 1.607 70.197 68.868 -0.463 0.000 1.225 30 T HN 1.681 nan 8.240 nan 0.000 0.515 31 G N 0.072 108.752 108.800 -0.199 0.000 2.494 31 G HA2 0.665 4.625 3.960 -0.001 0.000 0.308 31 G HA3 0.665 4.625 3.960 -0.001 0.000 0.308 31 G C -1.198 173.623 174.900 -0.131 0.000 1.263 31 G CA -0.139 44.875 45.100 -0.144 0.000 0.840 31 G HN 1.259 nan 8.290 nan 0.000 0.479 32 T N -2.793 111.707 114.554 -0.090 0.000 2.903 32 T HA 0.691 5.041 4.350 -0.001 0.000 0.299 32 T C -1.723 173.004 174.700 0.045 0.000 1.093 32 T CA -0.609 61.477 62.100 -0.024 0.000 1.002 32 T CB 2.294 71.154 68.868 -0.013 0.000 1.127 32 T HN 0.699 nan 8.240 nan 0.000 0.488 33 Y N 0.687 120.955 120.300 -0.053 0.000 2.409 33 Y HA 0.582 5.132 4.550 -0.001 0.000 0.343 33 Y C -0.359 175.608 175.900 0.111 0.000 0.973 33 Y CA -0.353 57.758 58.100 0.019 0.000 1.064 33 Y CB 2.272 40.744 38.460 0.021 0.000 1.207 33 Y HN 0.947 nan 8.280 nan 0.000 0.452 34 T N 3.331 117.851 114.554 -0.057 0.000 2.861 34 T HA 0.568 4.918 4.350 -0.001 0.000 0.287 34 T C -0.787 173.917 174.700 0.006 0.000 1.003 34 T CA -0.733 61.381 62.100 0.023 0.000 0.977 34 T CB 1.712 70.570 68.868 -0.016 0.000 0.996 34 T HN 0.650 nan 8.240 nan 0.000 0.448 35 T N 0.351 114.952 114.554 0.079 0.000 2.749 35 T HA 0.694 5.044 4.350 -0.001 0.000 0.310 35 T C -0.816 173.871 174.700 -0.021 0.000 1.496 35 T CA -0.188 61.945 62.100 0.054 0.000 1.006 35 T CB 1.028 69.990 68.868 0.156 0.000 1.457 35 T HN 0.862 nan 8.240 nan 0.000 0.497 46 E N 1.746 122.050 120.200 0.173 0.000 2.923 46 E HA 0.294 4.643 4.350 -0.001 0.000 0.266 46 E C -1.676 175.043 176.600 0.199 0.000 1.157 46 E CA -0.018 56.479 56.400 0.163 0.000 0.795 46 E CB 1.441 31.195 29.700 0.091 0.000 1.454 46 E HN 0.442 nan 8.360 nan 0.000 0.386 47 S N 2.989 118.848 115.700 0.265 0.000 2.617 47 S HA 0.543 5.013 4.470 -0.001 0.000 0.283 47 S C -2.320 172.306 174.600 0.045 0.000 1.189 47 S CA -1.133 57.165 58.200 0.164 0.000 1.036 47 S CB 1.492 64.779 63.200 0.146 0.000 1.014 47 S HN 0.399 nan 8.310 nan 0.000 0.522 48 P HA 0.290 nan 4.420 nan 0.000 0.274 48 P C -1.101 176.160 177.300 -0.065 0.000 1.231 48 P CA -0.449 62.642 63.100 -0.015 0.000 0.790 48 P CB 0.673 32.395 31.700 0.037 0.000 0.951 49 L N 2.869 124.039 121.223 -0.088 0.000 2.381 49 L HA 0.556 4.895 4.340 -0.001 0.000 0.268 49 L C -1.116 175.614 176.870 -0.233 0.000 0.997 49 L CA -0.608 54.139 54.840 -0.154 0.000 0.818 49 L CB 1.712 43.596 42.059 -0.292 0.000 1.310 49 L HN 0.464 nan 8.230 nan 0.000 0.416 50 H N 3.355 122.305 119.070 -0.199 0.000 2.877 50 H HA 0.625 5.181 4.556 -0.001 0.000 0.347 50 H C -0.696 174.404 175.328 -0.380 0.000 1.042 50 H CA -0.330 55.548 56.048 -0.283 0.000 1.276 50 H CB 2.275 31.924 29.762 -0.188 0.000 1.681 50 H HN 0.909 nan 8.280 nan 0.000 0.521 51 G N 0.819 109.078 108.800 -0.903 0.000 2.788 51 G HA2 0.524 4.483 3.960 -0.001 0.000 0.293 51 G HA3 0.524 4.483 3.960 -0.001 0.000 0.293 51 G C -1.268 173.030 174.900 -1.003 0.000 1.392 51 G CA -0.539 43.981 45.100 -0.967 0.000 0.810 51 G HN 0.406 nan 8.290 nan 0.000 0.508 52 T N 0.266 114.697 114.554 -0.204 0.000 3.032 52 T HA 0.466 4.816 4.350 -0.001 0.000 0.312 52 T C -1.087 173.879 174.700 0.444 0.000 1.078 52 T CA -0.578 61.601 62.100 0.131 0.000 1.028 52 T CB 2.078 70.985 68.868 0.065 0.000 1.091 52 T HN 0.621 nan 8.240 nan 0.000 0.457 53 E N 3.064 123.533 120.200 0.449 0.000 2.166 53 E HA 0.208 4.558 4.350 -0.001 0.000 0.275 53 E C -0.458 176.267 176.600 0.208 0.000 0.941 53 E CA -0.675 55.937 56.400 0.352 0.000 0.784 53 E CB 0.896 30.729 29.700 0.222 0.000 1.115 53 E HN 0.541 nan 8.360 nan 0.000 0.399 54 N N 3.435 122.237 118.700 0.170 0.000 2.427 54 N HA -0.001 4.738 4.740 -0.001 0.000 0.269 54 N C -1.077 174.479 175.510 0.077 0.000 1.235 54 N CA 0.463 53.574 53.050 0.101 0.000 0.934 54 N CB 0.514 39.043 38.487 0.070 0.000 1.121 54 N HN 0.461 nan 8.380 nan 0.000 0.480 55 T N 2.811 117.404 114.554 0.066 0.000 2.893 55 T HA 0.458 4.808 4.350 -0.001 0.000 0.324 55 T C 0.830 175.552 174.700 0.037 0.000 1.082 55 T CA -0.688 61.442 62.100 0.049 0.000 0.983 55 T CB 0.732 69.630 68.868 0.050 0.000 1.005 55 T HN 0.321 nan 8.240 nan 0.000 0.475 56 I N 2.224 122.812 120.570 0.030 0.000 3.557 56 I HA 0.283 4.452 4.170 -0.001 0.000 0.259 56 I C 1.061 177.190 176.117 0.020 0.000 1.108 56 I CA -0.054 61.260 61.300 0.024 0.000 1.536 56 I CB -0.405 37.608 38.000 0.022 0.000 1.727 56 I HN 0.477 nan 8.210 nan 0.000 0.408 57 N N 1.970 120.681 118.700 0.019 0.000 2.346 57 N HA 0.090 4.830 4.740 -0.001 0.000 0.225 57 N C -0.134 175.386 175.510 0.017 0.000 1.144 57 N CA 0.125 53.185 53.050 0.016 0.000 0.837 57 N CB -0.170 38.326 38.487 0.015 0.000 1.069 57 N HN 0.053 nan 8.380 nan 0.000 0.487 58 K N 0.741 121.153 120.400 0.019 0.000 3.139 58 K HA -0.283 4.036 4.320 -0.001 0.000 0.261 58 K C -0.431 176.179 176.600 0.017 0.000 0.895 58 K CA 0.551 56.850 56.287 0.019 0.000 0.664 58 K CB -0.875 31.635 32.500 0.017 0.000 1.388 58 K HN 0.455 nan 8.250 nan 0.000 0.472 59 R N -0.457 120.053 120.500 0.016 0.000 2.861 59 R HA -0.047 4.292 4.340 -0.001 0.000 0.268 59 R C 1.830 178.137 176.300 0.012 0.000 1.027 59 R CA 1.102 57.209 56.100 0.012 0.000 1.163 59 R CB 0.078 30.381 30.300 0.005 0.000 1.060 59 R HN 0.345 nan 8.270 nan 0.000 0.483 60 T N -2.118 112.444 114.554 0.013 0.000 3.065 60 T HA 0.013 4.362 4.350 -0.001 0.000 0.252 60 T C 0.594 175.299 174.700 0.009 0.000 1.099 60 T CA 0.297 62.408 62.100 0.018 0.000 1.063 60 T CB 0.342 69.228 68.868 0.029 0.000 0.948 60 T HN 0.507 nan 8.240 nan 0.000 0.506 61 Q N 1.941 121.729 119.800 -0.021 0.000 3.122 61 Q HA 0.319 4.659 4.340 -0.001 0.000 0.282 61 Q C -2.952 172.979 176.000 -0.114 0.000 0.947 61 Q CA -1.929 53.817 55.803 -0.095 0.000 0.812 61 Q CB 1.565 30.215 28.738 -0.147 0.000 1.333 61 Q HN 0.324 nan 8.270 nan 0.000 0.430 62 P HA -0.001 nan 4.420 nan 0.000 0.270 62 P C -0.136 177.173 177.300 0.015 0.000 1.223 62 P CA 0.124 63.229 63.100 0.008 0.000 0.785 62 P CB 0.743 32.477 31.700 0.056 0.000 0.923 63 T N 1.646 116.216 114.554 0.027 0.000 2.859 63 T HA 0.688 5.037 4.350 -0.001 0.000 0.281 63 T C -0.662 174.098 174.700 0.100 0.000 1.005 63 T CA -0.172 61.908 62.100 -0.034 0.000 1.025 63 T CB -0.184 68.651 68.868 -0.055 0.000 0.977 63 T HN 0.319 nan 8.240 nan 0.000 0.458 64 F N 0.393 120.367 119.950 0.038 0.000 2.754 64 F HA 0.917 5.444 4.527 -0.001 0.000 0.320 64 F C -0.349 175.533 175.800 0.137 0.000 1.156 64 F CA -1.277 56.794 58.000 0.118 0.000 0.950 64 F CB 1.117 40.208 39.000 0.151 0.000 1.388 64 F HN 0.736 nan 8.300 nan 0.000 0.485 65 G N 0.499 109.630 108.800 0.551 0.000 2.755 65 G HA2 0.637 4.596 3.960 -0.001 0.000 0.297 65 G HA3 0.637 4.596 3.960 -0.001 0.000 0.297 65 G C -2.221 172.951 174.900 0.454 0.000 1.441 65 G CA -0.687 44.619 45.100 0.344 0.000 0.964 65 G HN 1.244 nan 8.290 nan 0.000 0.540 66 F N -0.848 119.282 119.950 0.300 0.000 2.662 66 F HA 0.891 5.418 4.527 -0.001 0.000 0.312 66 F C -0.492 175.379 175.800 0.118 0.000 1.113 66 F CA -1.287 56.783 58.000 0.118 0.000 0.951 66 F CB 1.384 40.430 39.000 0.076 0.000 1.344 66 F HN 0.462 nan 8.300 nan 0.000 0.462 67 T N 1.416 116.154 114.554 0.307 0.000 2.912 67 T HA 0.729 5.079 4.350 -0.001 0.000 0.288 67 T C -1.225 173.529 174.700 0.089 0.000 1.030 67 T CA -0.711 61.478 62.100 0.149 0.000 1.020 67 T CB 1.978 70.870 68.868 0.039 0.000 1.056 67 T HN 0.608 nan 8.240 nan 0.000 0.480 68 V N 3.917 123.766 119.914 -0.108 0.000 2.569 68 V HA 0.444 4.563 4.120 -0.001 0.000 0.301 68 V C -0.894 174.777 176.094 -0.705 0.000 1.044 68 V CA -1.206 60.807 62.300 -0.478 0.000 0.874 68 V CB 1.693 33.010 31.823 -0.842 0.000 1.002 68 V HN 0.970 nan 8.190 nan 0.000 0.424 69 N N 3.296 121.659 118.700 -0.561 0.000 2.469 69 N HA 0.312 5.052 4.740 -0.001 0.000 0.253 69 N C -1.070 174.168 175.510 -0.452 0.000 0.970 69 N CA -0.656 52.143 53.050 -0.418 0.000 0.940 69 N CB 0.969 39.340 38.487 -0.193 0.000 1.128 69 N HN 0.594 nan 8.380 nan 0.000 0.503 70 W N 1.705 122.917 121.300 -0.146 0.000 2.216 70 W HA 0.291 4.951 4.660 -0.000 0.000 0.326 70 W C 1.293 177.704 176.519 -0.180 0.000 1.319 70 W CA -0.829 56.368 57.345 -0.246 0.000 1.213 70 W CB 0.578 29.582 29.460 -0.760 0.000 1.171 70 W HN 0.342 nan 8.180 nan 0.000 0.557 71 K N 1.780 122.299 120.400 0.199 0.000 2.459 71 K HA 0.060 4.379 4.320 -0.001 0.000 0.193 71 K C 1.054 177.801 176.600 0.246 0.000 1.030 71 K CA 0.413 56.812 56.287 0.186 0.000 1.026 71 K CB -0.354 32.268 32.500 0.203 0.000 0.809 71 K HN 0.533 nan 8.250 nan 0.000 0.504 72 F N -1.748 118.310 119.950 0.181 0.000 2.695 72 F HA 0.393 4.919 4.527 -0.001 0.000 0.303 72 F C 0.237 176.089 175.800 0.088 0.000 1.091 72 F CA -0.754 57.314 58.000 0.114 0.000 1.300 72 F CB -0.240 38.818 39.000 0.095 0.000 1.071 72 F HN -0.119 nan 8.300 nan 0.000 0.578 73 S N -0.871 114.698 115.700 -0.219 0.000 2.636 73 S HA 0.317 4.786 4.470 -0.001 0.000 0.266 73 S C -0.684 173.858 174.600 -0.096 0.000 1.147 73 S CA -1.000 57.104 58.200 -0.159 0.000 0.815 73 S CB 0.993 64.044 63.200 -0.247 0.000 1.119 73 S HN 0.207 nan 8.310 nan 0.000 0.470 74 E N 0.916 121.082 120.200 -0.056 0.000 2.320 74 E HA 0.383 4.733 4.350 -0.001 0.000 0.234 74 E C -0.393 176.209 176.600 0.004 0.000 1.290 74 E CA -0.190 56.199 56.400 -0.019 0.000 1.545 74 E CB 0.392 30.081 29.700 -0.018 0.000 1.379 74 E HN 0.412 nan 8.360 nan 0.000 0.437 75 S N -0.004 115.724 115.700 0.047 0.000 2.681 75 S HA 0.572 5.041 4.470 -0.001 0.000 0.299 75 S C -0.029 174.773 174.600 0.337 0.000 1.113 75 S CA -0.595 57.681 58.200 0.127 0.000 1.013 75 S CB 1.865 65.053 63.200 -0.019 0.000 1.076 75 S HN 0.048 nan 8.310 nan 0.000 0.534 76 T N 1.589 116.305 114.554 0.270 0.000 2.909 76 T HA 0.631 4.981 4.350 -0.001 0.000 0.299 76 T C -1.111 173.762 174.700 0.289 0.000 1.073 76 T CA -0.525 61.695 62.100 0.199 0.000 0.999 76 T CB 1.855 70.754 68.868 0.051 0.000 1.098 76 T HN 0.515 nan 8.240 nan 0.000 0.477 77 T N 1.912 116.622 114.554 0.260 0.000 2.886 77 T HA 0.694 5.044 4.350 -0.001 0.000 0.292 77 T C -0.542 174.254 174.700 0.160 0.000 1.012 77 T CA -0.738 61.499 62.100 0.227 0.000 0.982 77 T CB 1.435 70.539 68.868 0.393 0.000 1.018 77 T HN 0.661 nan 8.240 nan 0.000 0.451 78 V N 0.283 120.240 119.914 0.072 0.000 2.680 78 V HA 0.903 5.023 4.120 -0.001 0.000 0.309 78 V C -1.508 174.565 176.094 -0.035 0.000 1.052 78 V CA -1.032 61.318 62.300 0.084 0.000 0.908 78 V CB 1.309 33.153 31.823 0.036 0.000 1.001 78 V HN 0.684 nan 8.190 nan 0.000 0.431 79 F N 1.167 120.932 119.950 -0.309 0.000 2.546 79 F HA 0.880 5.406 4.527 -0.001 0.000 0.320 79 F C 0.590 176.229 175.800 -0.268 0.000 1.076 79 F CA -0.452 57.370 58.000 -0.297 0.000 0.928 79 F CB 2.563 41.166 39.000 -0.661 0.000 1.189 79 F HN 0.714 nan 8.300 nan 0.000 0.465 80 T N 0.167 114.688 114.554 -0.055 0.000 2.916 80 T HA 0.930 5.280 4.350 -0.001 0.000 0.292 80 T C -0.251 174.229 174.700 -0.367 0.000 1.055 80 T CA -0.985 60.986 62.100 -0.214 0.000 1.009 80 T CB 2.143 70.915 68.868 -0.160 0.000 1.118 80 T HN 1.020 nan 8.240 nan 0.000 0.497 81 G N 0.012 108.356 108.800 -0.760 0.000 2.320 81 G HA2 0.526 4.485 3.960 -0.001 0.000 0.296 81 G HA3 0.526 4.485 3.960 -0.001 0.000 0.296 81 G C -2.340 172.028 174.900 -0.888 0.000 1.306 81 G CA -0.723 43.957 45.100 -0.700 0.000 0.836 81 G HN 0.782 nan 8.290 nan 0.000 0.517 82 Q N -1.387 118.187 119.800 -0.376 0.000 2.421 82 Q HA 0.589 4.929 4.340 -0.001 0.000 0.280 82 Q C -1.234 174.708 176.000 -0.096 0.000 1.085 82 Q CA -0.688 54.949 55.803 -0.277 0.000 0.807 82 Q CB 2.606 31.063 28.738 -0.469 0.000 1.405 82 Q HN 0.759 nan 8.270 nan 0.000 0.419 83 c N 3.209 121.741 118.600 -0.112 0.000 2.347 83 c HA 0.642 5.211 4.570 -0.001 0.000 0.353 83 c C -1.116 172.816 174.090 -0.264 0.000 1.273 83 c CA -0.170 56.129 56.329 -0.049 0.000 1.861 83 c CB -0.903 41.617 42.510 0.016 0.000 2.420 83 c HN 0.646 nan 8.230 nan 0.000 0.542 84 F N 5.071 125.101 119.950 0.132 0.000 2.563 84 F HA 0.582 5.109 4.527 -0.000 0.000 0.316 84 F C 0.142 176.012 175.800 0.117 0.000 1.076 84 F CA -0.971 57.093 58.000 0.108 0.000 0.921 84 F CB 1.109 40.164 39.000 0.092 0.000 1.209 84 F HN 0.221 nan 8.300 nan 0.000 0.462 85 I N 2.546 123.304 120.570 0.313 0.000 2.297 85 I HA 0.138 4.307 4.170 -0.001 0.000 0.291 85 I C 0.228 176.465 176.117 0.200 0.000 1.033 85 I CA -0.433 60.993 61.300 0.210 0.000 1.253 85 I CB 0.255 38.344 38.000 0.148 0.000 1.396 85 I HN 0.503 nan 8.210 nan 0.000 0.476 86 D N 5.116 125.618 120.400 0.170 0.000 2.354 86 D HA 0.002 4.642 4.640 -0.001 0.000 0.238 86 D C 1.268 177.610 176.300 0.069 0.000 1.250 86 D CA -0.066 53.997 54.000 0.105 0.000 0.911 86 D CB 1.048 41.907 40.800 0.098 0.000 1.163 86 D HN 0.359 nan 8.370 nan 0.000 0.456 87 R N 1.160 121.681 120.500 0.034 0.000 2.237 87 R HA -0.074 4.266 4.340 -0.001 0.000 0.219 87 R C 1.136 177.454 176.300 0.031 0.000 1.080 87 R CA 0.892 57.008 56.100 0.027 0.000 0.995 87 R CB -0.821 29.483 30.300 0.007 0.000 0.875 87 R HN 0.326 nan 8.270 nan 0.000 0.462 88 N N 0.098 118.821 118.700 0.038 0.000 2.268 88 N HA 0.110 4.850 4.740 -0.001 0.000 0.204 88 N C 0.864 176.400 175.510 0.044 0.000 1.124 88 N CA 0.511 53.583 53.050 0.036 0.000 0.838 88 N CB 0.503 39.011 38.487 0.035 0.000 0.994 88 N HN 0.366 nan 8.380 nan 0.000 0.489 89 G N 0.144 108.976 108.800 0.054 0.000 2.199 89 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.254 89 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.254 89 G C -0.099 174.843 174.900 0.071 0.000 0.982 89 G CA 0.298 45.433 45.100 0.057 0.000 0.632 89 G HN 0.484 nan 8.290 nan 0.000 0.529 90 K N 0.868 121.319 120.400 0.084 0.000 2.098 90 K HA 0.476 4.796 4.320 -0.001 0.000 0.257 90 K C 0.220 176.916 176.600 0.159 0.000 0.999 90 K CA -0.434 55.916 56.287 0.105 0.000 0.924 90 K CB 0.921 33.484 32.500 0.105 0.000 1.028 90 K HN 0.358 nan 8.250 nan 0.000 0.466 91 E N 1.144 121.458 120.200 0.190 0.000 2.283 91 E HA 0.265 4.615 4.350 -0.001 0.000 0.278 91 E C -0.973 175.870 176.600 0.405 0.000 1.027 91 E CA -0.521 56.057 56.400 0.297 0.000 0.843 91 E CB 1.468 31.372 29.700 0.340 0.000 1.062 91 E HN 0.096 nan 8.360 nan 0.000 0.401 92 V N 4.142 124.292 119.914 0.393 0.000 2.668 92 V HA 0.234 4.354 4.120 -0.001 0.000 0.304 92 V C -0.643 175.630 176.094 0.299 0.000 1.071 92 V CA -0.742 61.779 62.300 0.369 0.000 0.894 92 V CB 1.597 33.598 31.823 0.296 0.000 1.008 92 V HN 0.537 nan 8.190 nan 0.000 0.425 93 L N 5.006 126.353 121.223 0.206 0.000 2.262 93 L HA 0.545 4.885 4.340 -0.001 0.000 0.288 93 L C 0.036 177.120 176.870 0.357 0.000 1.035 93 L CA -0.581 54.379 54.840 0.200 0.000 0.820 93 L CB 1.020 43.053 42.059 -0.044 0.000 1.204 93 L HN 0.451 nan 8.230 nan 0.000 0.424 94 K N 3.077 123.688 120.400 0.353 0.000 2.227 94 K HA 0.505 4.824 4.320 -0.001 0.000 0.280 94 K C 0.116 176.869 176.600 0.254 0.000 1.041 94 K CA -0.164 56.298 56.287 0.293 0.000 0.905 94 K CB 1.925 34.606 32.500 0.301 0.000 1.068 94 K HN 0.716 nan 8.250 nan 0.000 0.470 95 T N -0.347 114.368 114.554 0.269 0.000 2.865 95 T HA 0.725 5.074 4.350 -0.001 0.000 0.294 95 T C -0.289 174.488 174.700 0.127 0.000 1.119 95 T CA -0.952 61.295 62.100 0.245 0.000 1.007 95 T CB 1.550 70.750 68.868 0.554 0.000 1.225 95 T HN 0.365 nan 8.240 nan 0.000 0.515 96 M N 2.002 121.616 119.600 0.023 0.000 2.433 96 M HA 0.519 4.999 4.480 -0.001 0.000 0.290 96 M C -1.505 174.661 176.300 -0.224 0.000 1.173 96 M CA -0.649 54.535 55.300 -0.194 0.000 0.905 96 M CB 2.646 35.129 32.600 -0.196 0.000 1.692 96 M HN 0.869 nan 8.290 nan 0.000 0.462 97 W N 2.395 123.493 121.300 -0.336 0.000 2.992 97 W HA 0.816 5.476 4.660 -0.000 0.000 0.342 97 W C -2.433 173.906 176.519 -0.299 0.000 1.176 97 W CA -1.026 56.006 57.345 -0.523 0.000 1.118 97 W CB 1.075 29.872 29.460 -1.106 0.000 1.457 97 W HN 0.512 nan 8.180 nan 0.000 0.573 98 L N 2.930 124.268 121.223 0.192 0.000 2.376 98 L HA 0.394 4.734 4.340 -0.001 0.000 0.275 98 L C -0.978 176.034 176.870 0.237 0.000 0.987 98 L CA -0.939 54.007 54.840 0.177 0.000 0.828 98 L CB 1.912 44.000 42.059 0.048 0.000 1.249 98 L HN 0.303 nan 8.230 nan 0.000 0.409 99 L N 4.585 125.986 121.223 0.297 0.000 2.294 99 L HA 0.523 4.862 4.340 -0.001 0.000 0.283 99 L C -0.221 176.708 176.870 0.098 0.000 1.015 99 L CA -0.220 54.716 54.840 0.161 0.000 0.831 99 L CB 1.160 43.273 42.059 0.090 0.000 1.217 99 L HN 0.536 nan 8.230 nan 0.000 0.420 100 R N 3.201 123.748 120.500 0.077 0.000 2.312 100 R HA 0.678 5.017 4.340 -0.001 0.000 0.311 100 R C -0.744 175.563 176.300 0.012 0.000 1.004 100 R CA -0.083 56.038 56.100 0.036 0.000 0.902 100 R CB 1.193 31.513 30.300 0.033 0.000 1.073 100 R HN 0.747 nan 8.270 nan 0.000 0.457 101 S N 1.454 117.141 115.700 -0.022 0.000 2.651 101 S HA 0.423 4.892 4.470 -0.001 0.000 0.291 101 S C -0.819 173.756 174.600 -0.041 0.000 1.141 101 S CA -0.784 57.390 58.200 -0.043 0.000 1.027 101 S CB 1.757 64.915 63.200 -0.069 0.000 1.043 101 S HN 0.665 nan 8.310 nan 0.000 0.530 102 S N 1.698 117.373 115.700 -0.041 0.000 2.475 102 S HA 0.490 4.960 4.470 -0.001 0.000 0.281 102 S C 0.204 174.776 174.600 -0.047 0.000 1.198 102 S CA -0.787 57.391 58.200 -0.035 0.000 1.063 102 S CB 0.564 63.748 63.200 -0.027 0.000 0.972 102 S HN 0.573 nan 8.310 nan 0.000 0.486 103 V N 1.688 121.574 119.914 -0.047 0.000 3.267 103 V HA 0.598 4.718 4.120 -0.001 0.000 0.317 103 V C 0.459 176.534 176.094 -0.032 0.000 1.131 103 V CA -0.856 61.411 62.300 -0.054 0.000 1.031 103 V CB 1.174 32.953 31.823 -0.074 0.000 1.159 103 V HN 0.670 nan 8.190 nan 0.000 0.454 104 N N 0.247 118.931 118.700 -0.026 0.000 2.428 104 N HA 0.120 4.859 4.740 -0.001 0.000 0.181 104 N C -0.202 175.306 175.510 -0.003 0.000 1.028 104 N CA 0.967 54.010 53.050 -0.012 0.000 0.877 104 N CB 0.243 38.725 38.487 -0.007 0.000 1.064 104 N HN 0.955 nan 8.380 nan 0.000 0.434 105 D N -0.128 120.273 120.400 0.002 0.000 2.248 105 D HA 0.251 4.891 4.640 -0.001 0.000 0.246 105 D C 0.777 177.092 176.300 0.025 0.000 1.027 105 D CA -0.523 53.487 54.000 0.016 0.000 0.853 105 D CB 1.812 42.628 40.800 0.027 0.000 1.243 105 D HN -0.074 nan 8.370 nan 0.000 0.462 106 I N 2.646 123.234 120.570 0.030 0.000 2.908 106 I HA -0.090 4.080 4.170 -0.001 0.000 0.271 106 I C 1.519 177.681 176.117 0.075 0.000 1.275 106 I CA 1.155 62.480 61.300 0.041 0.000 1.446 106 I CB 0.043 38.063 38.000 0.034 0.000 1.092 106 I HN 0.634 nan 8.210 nan 0.000 0.482 107 G N -0.721 108.130 108.800 0.086 0.000 2.777 107 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.211 107 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.211 107 G C 0.763 175.813 174.900 0.250 0.000 1.149 107 G CA 0.275 45.460 45.100 0.142 0.000 0.785 107 G HN 0.365 nan 8.290 nan 0.000 0.536 108 D N -0.305 120.174 120.400 0.131 0.000 2.398 108 D HA 0.100 4.739 4.640 -0.001 0.000 0.210 108 D C 1.496 177.673 176.300 -0.206 0.000 1.094 108 D CA -0.100 53.893 54.000 -0.011 0.000 0.839 108 D CB 0.470 41.223 40.800 -0.078 0.000 0.963 108 D HN 0.186 nan 8.370 nan 0.000 0.506 109 D N 0.885 121.277 120.400 -0.013 0.000 2.133 109 D HA -0.228 4.412 4.640 -0.001 0.000 0.192 109 D C 1.890 178.150 176.300 -0.067 0.000 1.001 109 D CA 1.494 55.477 54.000 -0.028 0.000 0.844 109 D CB -0.087 40.744 40.800 0.052 0.000 0.944 109 D HN 0.374 nan 8.370 nan 0.000 0.447 110 W N 1.726 123.027 121.300 0.002 0.000 2.296 110 W HA -0.281 4.379 4.660 -0.000 0.000 0.296 110 W C 0.977 177.498 176.519 0.002 0.000 1.220 110 W CA 1.432 58.777 57.345 0.001 0.000 1.223 110 W CB -1.046 28.414 29.460 -0.001 0.000 1.139 110 W HN 0.211 nan 8.180 nan 0.000 0.534 111 K N 0.332 120.194 120.400 -0.896 0.000 2.493 111 K HA 0.595 4.915 4.320 -0.001 0.000 0.207 111 K C 1.536 177.909 176.600 -0.378 0.000 1.033 111 K CA 0.690 56.523 56.287 -0.756 0.000 1.161 111 K CB 0.084 31.756 32.500 -1.380 0.000 0.873 111 K HN -0.018 nan 8.250 nan 0.000 0.491 112 A N 0.581 123.255 122.820 -0.244 0.000 2.030 112 A HA 0.079 4.399 4.320 -0.001 0.000 0.215 112 A C 0.614 178.158 177.584 -0.067 0.000 1.164 112 A CA 0.401 52.354 52.037 -0.141 0.000 0.697 112 A CB -0.124 18.814 19.000 -0.104 0.000 0.827 112 A HN 0.308 nan 8.150 nan 0.000 0.457 113 T N 1.185 115.715 114.554 -0.040 0.000 2.767 113 T HA 0.532 4.882 4.350 -0.001 0.000 0.288 113 T C -0.123 174.590 174.700 0.022 0.000 0.963 113 T CA -0.321 61.782 62.100 0.006 0.000 1.019 113 T CB 1.247 70.123 68.868 0.013 0.000 0.923 113 T HN 0.328 nan 8.240 nan 0.000 0.468 114 R N 1.213 121.757 120.500 0.074 0.000 2.732 114 R HA 0.790 5.130 4.340 -0.001 0.000 0.278 114 R C -1.168 175.198 176.300 0.110 0.000 0.976 114 R CA -0.898 55.269 56.100 0.112 0.000 0.963 114 R CB 2.104 32.528 30.300 0.207 0.000 1.150 114 R HN 0.431 nan 8.270 nan 0.000 0.478 115 V N 1.379 121.237 119.914 -0.092 0.000 2.760 115 V HA 0.880 5.000 4.120 -0.001 0.000 0.309 115 V C -0.744 174.805 176.094 -0.910 0.000 1.077 115 V CA -0.136 61.920 62.300 -0.407 0.000 0.910 115 V CB 1.786 33.459 31.823 -0.251 0.000 1.008 115 V HN 0.922 nan 8.190 nan 0.000 0.424 116 G N 4.774 112.455 108.800 -1.865 0.000 2.721 116 G HA2 0.684 4.644 3.960 -0.001 0.000 0.296 116 G HA3 0.684 4.644 3.960 -0.001 0.000 0.296 116 G C -1.792 172.283 174.900 -1.376 0.000 1.383 116 G CA -0.576 43.462 45.100 -1.771 0.000 0.788 116 G HN 0.833 nan 8.290 nan 0.000 0.500 117 I N -0.591 119.605 120.570 -0.624 0.000 2.910 117 I HA 0.652 4.822 4.170 -0.001 0.000 0.310 117 I C -1.036 175.144 176.117 0.105 0.000 1.043 117 I CA -1.231 59.923 61.300 -0.243 0.000 1.053 117 I CB 2.420 40.349 38.000 -0.119 0.000 1.242 117 I HN 0.648 nan 8.210 nan 0.000 0.452 118 N N 4.324 123.136 118.700 0.187 0.000 2.929 118 N HA 0.380 5.119 4.740 -0.001 0.000 0.245 118 N C -1.695 173.885 175.510 0.118 0.000 1.081 118 N CA -0.494 52.690 53.050 0.223 0.000 1.048 118 N CB 1.424 40.213 38.487 0.504 0.000 1.629 118 N HN 0.314 nan 8.380 nan 0.000 0.598 119 I N 3.200 123.753 120.570 -0.029 0.000 2.354 119 I HA 0.446 4.616 4.170 -0.001 0.000 0.292 119 I C -0.699 175.332 176.117 -0.144 0.000 0.989 119 I CA -0.427 60.882 61.300 0.015 0.000 1.188 119 I CB 0.702 38.736 38.000 0.057 0.000 1.342 119 I HN 0.309 nan 8.210 nan 0.000 0.457 120 F N 3.079 123.154 119.950 0.209 0.000 2.541 120 F HA 0.682 5.209 4.527 -0.000 0.000 0.331 120 F C 0.457 176.468 175.800 0.352 0.000 1.057 120 F CA -0.296 57.850 58.000 0.245 0.000 0.975 120 F CB 2.287 41.367 39.000 0.134 0.000 1.246 120 F HN 0.381 nan 8.300 nan 0.000 0.484 121 T N -0.936 114.052 114.554 0.722 0.000 2.821 121 T HA 0.448 4.797 4.350 -0.001 0.000 0.306 121 T C -0.952 174.015 174.700 0.445 0.000 1.313 121 T CA -1.297 61.154 62.100 0.584 0.000 1.012 121 T CB 1.593 70.637 68.868 0.294 0.000 1.298 121 T HN 0.222 nan 8.240 nan 0.000 0.502 122 R N 1.074 121.590 120.500 0.027 0.000 2.370 122 R HA 0.385 4.725 4.340 -0.001 0.000 0.309 122 R C -0.096 176.109 176.300 -0.160 0.000 1.059 122 R CA -0.694 55.182 56.100 -0.375 0.000 0.981 122 R CB 0.155 30.174 30.300 -0.468 0.000 0.972 122 R HN 0.550 nan 8.270 nan 0.000 0.437 123 L N 0.000 121.123 121.223 -0.166 0.000 2.949 123 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 123 L CA 0.000 54.792 54.840 -0.080 0.000 0.813 123 L CB 0.000 42.025 42.059 -0.057 0.000 0.961 123 L HN 0.000 nan 8.230 nan 0.000 0.502