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 1rf2_1_H DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.703 174.700 0.006 0.000 1.109 1 T CA 0.000 62.104 62.100 0.007 0.000 1.349 1 T CB 0.000 68.869 68.868 0.002 0.000 0.612 2 P HA 0.301 nan 4.420 nan 0.000 0.266 2 P C 0.940 178.243 177.300 0.004 0.000 1.195 2 P CA -0.270 62.835 63.100 0.008 0.000 0.768 2 P CB 0.749 32.460 31.700 0.018 0.000 0.838 3 Q N 1.249 121.049 119.800 0.000 0.000 2.331 3 Q HA 0.021 4.363 4.340 0.003 0.000 0.203 3 Q C 0.271 176.269 176.000 -0.004 0.000 0.944 3 Q CA 0.978 56.779 55.803 -0.002 0.000 0.892 3 Q CB -0.105 28.631 28.738 -0.003 0.000 0.983 3 Q HN 0.739 nan 8.270 nan 0.000 0.482 4 N N -2.314 116.383 118.700 -0.005 0.000 3.116 4 N HA 0.091 4.833 4.740 0.003 0.000 0.244 4 N C -0.007 175.495 175.510 -0.012 0.000 1.485 4 N CA -0.594 52.450 53.050 -0.009 0.000 0.884 4 N CB 0.052 38.533 38.487 -0.011 0.000 1.415 4 N HN -0.114 nan 8.380 nan 0.000 0.524 5 I N -0.431 120.126 120.570 -0.021 0.000 2.394 5 I HA -0.189 3.983 4.170 0.003 0.000 0.251 5 I C 1.000 177.098 176.117 -0.032 0.000 1.136 5 I CA 1.517 62.797 61.300 -0.033 0.000 1.425 5 I CB -0.123 37.849 38.000 -0.046 0.000 1.079 5 I HN 0.714 nan 8.210 nan 0.000 0.425 6 T N 0.613 115.152 114.554 -0.025 0.000 2.708 6 T HA -0.168 4.184 4.350 0.003 0.000 0.266 6 T C 1.428 176.122 174.700 -0.011 0.000 1.037 6 T CA 1.723 63.810 62.100 -0.021 0.000 1.146 6 T CB -0.307 68.549 68.868 -0.020 0.000 0.865 6 T HN 0.386 nan 8.240 nan 0.000 0.435 7 D N 0.916 121.312 120.400 -0.007 0.000 2.144 7 D HA -0.008 4.634 4.640 0.003 0.000 0.200 7 D C 2.036 178.343 176.300 0.012 0.000 0.978 7 D CA 0.458 54.457 54.000 -0.002 0.000 0.833 7 D CB -0.462 40.336 40.800 -0.003 0.000 0.961 7 D HN 0.256 nan 8.370 nan 0.000 0.470 8 L N 0.016 121.251 121.223 0.021 0.000 2.027 8 L HA -0.168 4.174 4.340 0.003 0.000 0.206 8 L C 2.443 179.383 176.870 0.118 0.000 1.074 8 L CA 1.283 56.163 54.840 0.066 0.000 0.745 8 L CB -0.267 41.817 42.059 0.043 0.000 0.898 8 L HN 0.096 nan 8.230 nan 0.000 0.433 9 c N 0.090 118.710 118.600 0.034 0.000 2.413 9 c HA -0.148 4.424 4.570 0.003 0.000 0.277 9 c C 2.982 177.115 174.090 0.071 0.000 1.265 9 c CA 0.879 57.212 56.329 0.005 0.000 1.752 9 c CB -1.105 41.366 42.510 -0.065 0.000 1.998 9 c HN 0.688 nan 8.230 nan 0.000 0.489 10 A N -0.442 122.400 122.820 0.036 0.000 2.172 10 A HA -0.100 4.222 4.320 0.003 0.000 0.216 10 A C 1.913 179.482 177.584 -0.026 0.000 1.154 10 A CA 1.206 53.251 52.037 0.013 0.000 0.701 10 A CB -0.551 18.448 19.000 -0.001 0.000 0.789 10 A HN 0.799 nan 8.150 nan 0.000 0.465 11 E N -1.630 118.543 120.200 -0.045 0.000 2.427 11 E HA -0.023 4.329 4.350 0.003 0.000 0.196 11 E C -0.736 175.533 176.600 -0.552 0.000 1.028 11 E CA 0.273 56.499 56.400 -0.289 0.000 0.864 11 E CB 0.014 29.487 29.700 -0.378 0.000 0.813 11 E HN 0.775 nan 8.360 nan 0.000 0.514 12 Y N -0.240 119.986 120.300 -0.122 0.000 2.468 12 Y HA 0.247 4.799 4.550 0.002 0.000 0.342 12 Y C 0.602 176.445 175.900 -0.095 0.000 1.021 12 Y CA -1.176 56.860 58.100 -0.106 0.000 1.079 12 Y CB 0.927 39.406 38.460 0.031 0.000 1.226 12 Y HN -0.045 nan 8.280 nan 0.000 0.460 13 H N 1.813 121.045 119.070 0.269 0.000 2.547 13 H HA 0.149 4.707 4.556 0.003 0.000 0.362 13 H C 0.252 175.745 175.328 0.275 0.000 1.181 13 H CA -0.041 56.129 56.048 0.203 0.000 1.376 13 H CB 0.625 30.475 29.762 0.148 0.000 1.488 13 H HN 0.685 nan 8.280 nan 0.000 0.583 14 N N -0.016 118.882 118.700 0.330 0.000 2.741 14 N HA -0.162 4.580 4.740 0.003 0.000 0.250 14 N C -0.274 175.367 175.510 0.217 0.000 1.115 14 N CA 1.224 54.430 53.050 0.260 0.000 0.724 14 N CB -1.329 37.341 38.487 0.304 0.000 1.090 14 N HN 0.787 nan 8.380 nan 0.000 0.558 15 T N -2.092 112.529 114.554 0.111 0.000 2.940 15 T HA 0.697 5.049 4.350 0.003 0.000 0.288 15 T C 0.000 174.693 174.700 -0.012 0.000 1.033 15 T CA -0.759 61.314 62.100 -0.045 0.000 1.033 15 T CB 2.959 71.719 68.868 -0.180 0.000 1.079 15 T HN 0.304 nan 8.240 nan 0.000 0.496 16 Q N 0.637 120.424 119.800 -0.022 0.000 2.482 16 Q HA 0.564 4.906 4.340 0.003 0.000 0.286 16 Q C -1.639 174.398 176.000 0.061 0.000 1.007 16 Q CA -1.230 54.589 55.803 0.026 0.000 0.801 16 Q CB 1.536 30.309 28.738 0.059 0.000 1.455 16 Q HN 0.544 nan 8.270 nan 0.000 0.398 17 I N 2.384 122.974 120.570 0.034 0.000 2.365 17 I HA 0.294 4.466 4.170 0.003 0.000 0.291 17 I C -0.637 175.509 176.117 0.049 0.000 1.004 17 I CA -0.425 60.897 61.300 0.036 0.000 1.311 17 I CB 0.669 38.657 38.000 -0.020 0.000 1.401 17 I HN 0.661 nan 8.210 nan 0.000 0.491 18 H N 3.457 122.489 119.070 -0.063 0.000 2.488 18 H HA 0.359 4.917 4.556 0.004 0.000 0.322 18 H C -0.214 175.039 175.328 -0.125 0.000 1.078 18 H CA -0.255 55.757 56.048 -0.060 0.000 1.260 18 H CB 1.147 30.875 29.762 -0.057 0.000 1.425 18 H HN 0.377 nan 8.280 nan 0.000 0.471 19 T N 5.777 120.303 114.554 -0.046 0.000 2.753 19 T HA 0.134 4.486 4.350 0.003 0.000 0.297 19 T C 0.856 175.496 174.700 -0.100 0.000 0.981 19 T CA -0.574 61.482 62.100 -0.072 0.000 0.956 19 T CB 0.601 69.434 68.868 -0.059 0.000 0.936 19 T HN 0.289 nan 8.240 nan 0.000 0.463 20 L N 2.141 123.265 121.223 -0.164 0.000 2.349 20 L HA 0.290 4.632 4.340 0.003 0.000 0.200 20 L C 1.096 177.893 176.870 -0.120 0.000 1.064 20 L CA 0.593 55.289 54.840 -0.241 0.000 0.821 20 L CB -1.114 40.586 42.059 -0.598 0.000 1.027 20 L HN 0.638 nan 8.230 nan 0.000 0.476 21 N N 2.260 120.913 118.700 -0.079 0.000 2.686 21 N HA -0.221 4.521 4.740 0.003 0.000 0.261 21 N C -0.397 175.127 175.510 0.023 0.000 1.001 21 N CA 1.050 54.089 53.050 -0.019 0.000 0.764 21 N CB -0.776 37.702 38.487 -0.016 0.000 0.898 21 N HN 0.470 nan 8.380 nan 0.000 0.544 22 D N -0.666 119.776 120.400 0.069 0.000 2.648 22 D HA 0.208 4.850 4.640 0.003 0.000 0.244 22 D C -0.740 175.736 176.300 0.293 0.000 1.244 22 D CA -0.692 53.406 54.000 0.163 0.000 0.772 22 D CB 1.034 41.948 40.800 0.189 0.000 1.379 22 D HN 0.213 nan 8.370 nan 0.000 0.428 23 K N 1.286 121.838 120.400 0.252 0.000 2.219 23 K HA 0.405 4.727 4.320 0.003 0.000 0.258 23 K C 0.128 176.900 176.600 0.286 0.000 1.008 23 K CA -0.486 55.939 56.287 0.230 0.000 0.928 23 K CB 0.689 33.255 32.500 0.111 0.000 0.983 23 K HN 0.386 nan 8.250 nan 0.000 0.484 24 I N 2.569 123.215 120.570 0.126 0.000 2.556 24 I HA -0.052 4.120 4.170 0.003 0.000 0.284 24 I C 0.853 177.054 176.117 0.139 0.000 1.114 24 I CA -0.156 61.068 61.300 -0.127 0.000 1.418 24 I CB 0.244 38.241 38.000 -0.006 0.000 1.394 24 I HN 0.696 nan 8.210 nan 0.000 0.552 25 F N 5.429 125.334 119.950 -0.074 0.000 2.270 25 F HA 0.005 4.534 4.527 0.003 0.000 0.295 25 F C 1.240 177.129 175.800 0.148 0.000 1.087 25 F CA 0.488 58.535 58.000 0.080 0.000 1.365 25 F CB 0.349 39.377 39.000 0.048 0.000 1.056 25 F HN 0.524 nan 8.300 nan 0.000 0.506 26 S N -1.353 114.353 115.700 0.009 0.000 2.564 26 S HA 0.438 4.910 4.470 0.003 0.000 0.274 26 S C -1.619 172.790 174.600 -0.319 0.000 1.124 26 S CA -0.583 57.477 58.200 -0.234 0.000 0.869 26 S CB 1.724 64.859 63.200 -0.109 0.000 1.105 26 S HN 0.222 nan 8.310 nan 0.000 0.472 27 Y N 1.030 120.915 120.300 -0.692 0.000 2.373 27 Y HA 0.644 5.196 4.550 0.002 0.000 0.336 27 Y C -1.041 174.652 175.900 -0.345 0.000 0.979 27 Y CA -0.119 57.658 58.100 -0.539 0.000 1.080 27 Y CB 2.156 40.148 38.460 -0.779 0.000 1.190 27 Y HN 0.891 nan 8.280 nan 0.000 0.446 28 T N 6.452 120.495 114.554 -0.853 0.000 2.861 28 T HA 0.438 4.790 4.350 0.003 0.000 0.287 28 T C -1.434 172.853 174.700 -0.687 0.000 1.003 28 T CA -0.846 60.921 62.100 -0.555 0.000 0.977 28 T CB 1.481 70.163 68.868 -0.310 0.000 0.996 28 T HN 0.719 nan 8.240 nan 0.000 0.448 29 E N 0.826 120.797 120.200 -0.382 0.000 2.356 29 E HA 0.688 5.040 4.350 0.003 0.000 0.275 29 E C -1.406 175.133 176.600 -0.100 0.000 0.904 29 E CA -0.865 55.398 56.400 -0.228 0.000 0.757 29 E CB 2.058 31.698 29.700 -0.101 0.000 1.232 29 E HN 0.435 nan 8.360 nan 0.000 0.442 30 S N 2.284 117.942 115.700 -0.070 0.000 2.536 30 S HA 0.408 4.880 4.470 0.003 0.000 0.287 30 S C -0.121 174.467 174.600 -0.020 0.000 1.101 30 S CA -0.800 57.374 58.200 -0.042 0.000 0.950 30 S CB 1.038 64.210 63.200 -0.047 0.000 1.056 30 S HN 0.644 nan 8.310 nan 0.000 0.481 31 L N 2.788 124.004 121.223 -0.012 0.000 2.808 31 L HA 0.733 5.075 4.340 0.003 0.000 0.246 31 L C 0.709 177.576 176.870 -0.005 0.000 1.153 31 L CA -0.238 54.600 54.840 -0.004 0.000 0.956 31 L CB -0.426 41.633 42.059 0.001 0.000 1.270 31 L HN 0.573 nan 8.230 nan 0.000 0.528 32 A N 0.899 123.713 122.820 -0.010 0.000 2.462 32 A HA 0.548 4.870 4.320 0.003 0.000 0.243 32 A C 0.993 178.573 177.584 -0.006 0.000 1.076 32 A CA 0.230 52.261 52.037 -0.009 0.000 0.773 32 A CB -0.368 18.625 19.000 -0.013 0.000 1.010 32 A HN 0.458 nan 8.150 nan 0.000 0.493 33 G N 1.194 109.992 108.800 -0.005 0.000 2.272 33 G HA2 0.381 4.343 3.960 0.003 0.000 0.247 33 G HA3 0.381 4.343 3.960 0.003 0.000 0.247 33 G C 0.541 175.439 174.900 -0.003 0.000 1.272 33 G CA 0.156 45.254 45.100 -0.003 0.000 0.921 33 G HN 0.945 nan 8.290 nan 0.000 0.495 34 K N 0.659 121.058 120.400 -0.001 0.000 3.529 34 K HA -0.157 4.165 4.320 0.003 0.000 0.313 34 K C 0.681 177.280 176.600 -0.001 0.000 1.316 34 K CA 1.178 57.465 56.287 -0.000 0.000 0.988 34 K CB -0.911 31.587 32.500 -0.003 0.000 1.252 34 K HN 0.615 nan 8.250 nan 0.000 0.438 35 R N 0.961 121.459 120.500 -0.003 0.000 2.734 35 R HA 0.128 4.470 4.340 0.003 0.000 0.395 35 R C -0.727 175.568 176.300 -0.008 0.000 1.096 35 R CA -0.250 55.846 56.100 -0.007 0.000 1.071 35 R CB 0.470 30.762 30.300 -0.013 0.000 1.348 35 R HN 0.156 nan 8.270 nan 0.000 0.600 36 E N 2.522 122.721 120.200 -0.001 0.000 1.865 36 E HA 0.173 4.525 4.350 0.003 0.000 0.269 36 E C 0.559 177.160 176.600 0.002 0.000 1.177 36 E CA 0.168 56.568 56.400 0.000 0.000 0.932 36 E CB 0.340 30.043 29.700 0.006 0.000 1.066 36 E HN 0.291 nan 8.360 nan 0.000 0.405 37 M N -0.457 119.136 119.600 -0.012 0.000 2.721 37 M HA 0.852 5.334 4.480 0.003 0.000 0.271 37 M C -1.621 174.647 176.300 -0.054 0.000 1.259 37 M CA -1.206 54.086 55.300 -0.014 0.000 0.835 37 M CB 1.839 34.433 32.600 -0.009 0.000 1.689 37 M HN 0.175 nan 8.290 nan 0.000 0.470 38 A N 1.474 124.257 122.820 -0.062 0.000 2.401 38 A HA 0.936 5.258 4.320 0.003 0.000 0.310 38 A C -1.317 176.183 177.584 -0.140 0.000 1.075 38 A CA -0.818 51.117 52.037 -0.170 0.000 0.746 38 A CB 1.460 20.380 19.000 -0.133 0.000 1.277 38 A HN 0.831 nan 8.150 nan 0.000 0.425 39 I N 2.234 122.660 120.570 -0.240 0.000 2.533 39 I HA 0.480 4.652 4.170 0.003 0.000 0.290 39 I C -0.572 175.435 176.117 -0.184 0.000 1.056 39 I CA -0.525 60.689 61.300 -0.143 0.000 1.057 39 I CB 1.933 39.856 38.000 -0.128 0.000 1.240 39 I HN 0.729 nan 8.210 nan 0.000 0.423 40 I N 2.230 122.777 120.570 -0.038 0.000 2.740 40 I HA 0.851 5.023 4.170 0.003 0.000 0.303 40 I C -0.249 175.881 176.117 0.021 0.000 1.044 40 I CA -0.350 60.929 61.300 -0.035 0.000 1.064 40 I CB 2.351 40.357 38.000 0.010 0.000 1.249 40 I HN 0.605 nan 8.210 nan 0.000 0.433 41 T N 0.408 114.934 114.554 -0.046 0.000 2.901 41 T HA 0.695 5.047 4.350 0.003 0.000 0.293 41 T C -0.878 173.742 174.700 -0.133 0.000 1.084 41 T CA -0.550 61.576 62.100 0.043 0.000 1.008 41 T CB 1.695 70.629 68.868 0.110 0.000 1.170 41 T HN 0.472 nan 8.240 nan 0.000 0.509 42 F N 0.592 120.683 119.950 0.235 0.000 2.541 42 F HA 0.503 5.031 4.527 0.003 0.000 0.331 42 F C 1.853 177.680 175.800 0.045 0.000 1.057 42 F CA -1.279 56.849 58.000 0.213 0.000 0.975 42 F CB 1.953 41.075 39.000 0.204 0.000 1.246 42 F HN 0.834 nan 8.300 nan 0.000 0.484 43 K N -0.124 120.368 120.400 0.152 0.000 2.103 43 K HA -0.235 4.087 4.320 0.003 0.000 0.207 43 K C 1.016 177.507 176.600 -0.180 0.000 1.048 43 K CA 2.162 58.303 56.287 -0.243 0.000 0.930 43 K CB -0.597 31.849 32.500 -0.090 0.000 0.716 43 K HN 0.639 nan 8.250 nan 0.000 0.444 44 N N 0.424 119.124 118.700 0.000 0.000 2.519 44 N HA -0.049 4.693 4.740 0.003 0.000 0.186 44 N C 1.298 176.800 175.510 -0.013 0.000 1.062 44 N CA 1.333 54.382 53.050 -0.001 0.000 0.910 44 N CB 0.094 38.608 38.487 0.045 0.000 0.958 44 N HN 0.573 nan 8.380 nan 0.000 0.445 45 G N -1.481 107.315 108.800 -0.008 0.000 2.238 45 G HA2 -0.164 3.798 3.960 0.003 0.000 0.217 45 G HA3 -0.164 3.798 3.960 0.003 0.000 0.217 45 G C 0.247 175.154 174.900 0.012 0.000 0.996 45 G CA 0.050 45.139 45.100 -0.019 0.000 0.632 45 G HN 0.798 nan 8.290 nan 0.000 0.503 46 A N 0.675 123.539 122.820 0.073 0.000 2.546 46 A HA 0.544 4.866 4.320 0.003 0.000 0.243 46 A C 0.604 178.141 177.584 -0.078 0.000 1.063 46 A CA 1.747 53.780 52.037 -0.007 0.000 0.757 46 A CB 0.130 19.232 19.000 0.170 0.000 0.991 46 A HN 0.899 nan 8.150 nan 0.000 0.503 47 T N 2.463 116.734 114.554 -0.471 0.000 2.841 47 T HA 0.681 5.033 4.350 0.003 0.000 0.283 47 T C -0.909 173.285 174.700 -0.843 0.000 1.000 47 T CA 0.050 61.906 62.100 -0.406 0.000 0.977 47 T CB 0.590 69.314 68.868 -0.240 0.000 0.979 47 T HN 0.396 nan 8.240 nan 0.000 0.446 48 F N 1.402 121.373 119.950 0.035 0.000 2.599 48 F HA 0.549 5.078 4.527 0.003 0.000 0.311 48 F C 0.014 175.831 175.800 0.028 0.000 1.076 48 F CA -1.153 56.871 58.000 0.039 0.000 0.937 48 F CB 2.070 41.118 39.000 0.081 0.000 1.282 48 F HN 0.485 nan 8.300 nan 0.000 0.460 49 Q N 0.283 120.217 119.800 0.224 0.000 2.387 49 Q HA 0.828 5.170 4.340 0.003 0.000 0.273 49 Q C -1.905 174.190 176.000 0.159 0.000 1.089 49 Q CA -1.138 54.746 55.803 0.135 0.000 0.824 49 Q CB 2.531 31.321 28.738 0.086 0.000 1.367 49 Q HN 0.439 nan 8.270 nan 0.000 0.443 50 V N 2.191 122.168 119.914 0.107 0.000 2.350 50 V HA 0.182 4.304 4.120 0.003 0.000 0.276 50 V C -0.010 176.142 176.094 0.096 0.000 1.028 50 V CA -0.521 61.845 62.300 0.110 0.000 0.860 50 V CB 0.852 32.724 31.823 0.081 0.000 0.990 50 V HN 0.780 nan 8.190 nan 0.000 0.453 51 E N 2.609 122.890 120.200 0.135 0.000 2.418 51 E HA 0.166 4.518 4.350 0.003 0.000 0.261 51 E C -0.336 176.332 176.600 0.115 0.000 1.070 51 E CA -0.397 56.080 56.400 0.129 0.000 0.931 51 E CB 1.068 30.872 29.700 0.173 0.000 0.954 51 E HN 0.480 nan 8.360 nan 0.000 0.439 52 V N 4.302 124.268 119.914 0.087 0.000 2.617 52 V HA -0.012 4.110 4.120 0.003 0.000 0.304 52 V C -1.997 174.185 176.094 0.147 0.000 1.040 52 V CA -1.020 61.325 62.300 0.075 0.000 1.149 52 V CB -0.012 31.836 31.823 0.042 0.000 0.914 52 V HN 0.606 nan 8.190 nan 0.000 0.487 53 P HA 0.342 nan 4.420 nan 0.000 0.267 53 P C 0.215 177.634 177.300 0.200 0.000 1.205 53 P CA 0.545 63.765 63.100 0.201 0.000 0.765 53 P CB 0.695 32.429 31.700 0.058 0.000 0.828 54 G N 0.504 109.469 108.800 0.274 0.000 2.870 54 G HA2 0.363 4.325 3.960 0.003 0.000 0.299 54 G HA3 0.363 4.325 3.960 0.003 0.000 0.299 54 G C 0.638 175.523 174.900 -0.025 0.000 1.324 54 G CA -0.321 44.801 45.100 0.036 0.000 0.808 54 G HN 0.309 nan 8.290 nan 0.000 0.535 55 S N -0.336 115.324 115.700 -0.067 0.000 2.507 55 S HA -0.139 4.332 4.470 0.003 0.000 0.235 55 S C 1.871 176.406 174.600 -0.108 0.000 0.988 55 S CA 1.556 59.720 58.200 -0.059 0.000 0.944 55 S CB -0.096 63.075 63.200 -0.048 0.000 0.762 55 S HN 0.711 nan 8.310 nan 0.000 0.526 56 Q N 1.326 120.986 119.800 -0.234 0.000 2.436 56 Q HA -0.016 4.326 4.340 0.003 0.000 0.209 56 Q C -0.364 175.465 176.000 -0.286 0.000 0.965 56 Q CA 0.810 56.430 55.803 -0.305 0.000 0.910 56 Q CB -0.644 27.829 28.738 -0.443 0.000 0.980 56 Q HN 0.754 nan 8.270 nan 0.000 0.491 57 H N 1.238 120.262 119.070 -0.076 0.000 2.473 57 H HA 0.436 4.995 4.556 0.004 0.000 0.327 57 H C 0.232 175.548 175.328 -0.020 0.000 1.105 57 H CA -0.882 55.133 56.048 -0.054 0.000 1.280 57 H CB 1.356 31.092 29.762 -0.044 0.000 1.450 57 H HN 0.257 nan 8.280 nan 0.000 0.492 58 I N -0.750 119.902 120.570 0.136 0.000 2.886 58 I HA 0.128 4.300 4.170 0.003 0.000 0.299 58 I C 0.840 177.000 176.117 0.071 0.000 1.044 58 I CA -0.605 60.745 61.300 0.084 0.000 1.310 58 I CB 1.008 39.053 38.000 0.074 0.000 1.441 58 I HN 0.553 nan 8.210 nan 0.000 0.578 59 D N 1.882 122.311 120.400 0.049 0.000 2.133 59 D HA -0.189 4.453 4.640 0.003 0.000 0.195 59 D C 2.260 178.576 176.300 0.027 0.000 0.997 59 D CA 2.214 56.234 54.000 0.034 0.000 0.840 59 D CB 0.092 40.908 40.800 0.027 0.000 0.947 59 D HN 0.818 nan 8.370 nan 0.000 0.452 60 S N 0.007 115.726 115.700 0.033 0.000 2.442 60 S HA -0.163 4.309 4.470 0.003 0.000 0.236 60 S C 1.781 176.393 174.600 0.020 0.000 1.007 60 S CA 0.697 58.914 58.200 0.028 0.000 0.965 60 S CB -0.341 62.882 63.200 0.039 0.000 0.773 60 S HN 0.338 nan 8.310 nan 0.000 0.504 61 Q N 0.589 120.401 119.800 0.020 0.000 2.297 61 Q HA 0.047 4.389 4.340 0.003 0.000 0.204 61 Q C 1.803 177.757 176.000 -0.075 0.000 0.962 61 Q CA 0.617 56.409 55.803 -0.019 0.000 0.879 61 Q CB -0.049 28.677 28.738 -0.020 0.000 0.947 61 Q HN 0.397 nan 8.270 nan 0.000 0.462 62 K N 1.553 121.921 120.400 -0.054 0.000 2.026 62 K HA -0.180 4.142 4.320 0.003 0.000 0.208 62 K C 1.964 178.537 176.600 -0.046 0.000 1.048 62 K CA 1.610 57.859 56.287 -0.063 0.000 0.929 62 K CB -0.337 32.148 32.500 -0.024 0.000 0.713 62 K HN 0.351 nan 8.250 nan 0.000 0.439 63 K N 0.482 120.868 120.400 -0.022 0.000 2.097 63 K HA 0.007 4.329 4.320 0.003 0.000 0.206 63 K C 2.113 178.705 176.600 -0.015 0.000 1.049 63 K CA 1.409 57.689 56.287 -0.013 0.000 0.933 63 K CB -0.241 32.258 32.500 -0.003 0.000 0.717 63 K HN 0.001 nan 8.250 nan 0.000 0.442 64 A N 1.640 124.448 122.820 -0.019 0.000 1.968 64 A HA 0.021 4.343 4.320 0.003 0.000 0.217 64 A C 2.133 179.705 177.584 -0.021 0.000 1.169 64 A CA 0.875 52.904 52.037 -0.013 0.000 0.638 64 A CB -0.466 18.531 19.000 -0.004 0.000 0.812 64 A HN 0.310 nan 8.150 nan 0.000 0.446 65 I N -0.191 120.347 120.570 -0.053 0.000 2.226 65 I HA -0.213 3.959 4.170 0.003 0.000 0.245 65 I C 2.385 178.492 176.117 -0.017 0.000 1.100 65 I CA 1.180 62.446 61.300 -0.056 0.000 1.374 65 I CB -0.262 37.656 38.000 -0.137 0.000 1.057 65 I HN 0.274 nan 8.210 nan 0.000 0.413 66 E N 0.563 120.753 120.200 -0.016 0.000 2.077 66 E HA -0.257 4.095 4.350 0.003 0.000 0.193 66 E C 2.136 178.743 176.600 0.011 0.000 0.989 66 E CA 1.066 57.468 56.400 0.003 0.000 0.800 66 E CB -0.479 29.221 29.700 -0.000 0.000 0.746 66 E HN 0.441 nan 8.360 nan 0.000 0.452 67 R N 0.255 120.758 120.500 0.006 0.000 2.091 67 R HA -0.153 4.189 4.340 0.003 0.000 0.238 67 R C 2.332 178.643 176.300 0.018 0.000 1.136 67 R CA 1.764 57.870 56.100 0.009 0.000 0.959 67 R CB -0.214 30.089 30.300 0.005 0.000 0.856 67 R HN 0.078 nan 8.270 nan 0.000 0.437 68 M N 1.177 120.790 119.600 0.021 0.000 2.117 68 M HA -0.130 4.352 4.480 0.003 0.000 0.262 68 M C 1.627 177.964 176.300 0.062 0.000 1.065 68 M CA 1.827 57.149 55.300 0.036 0.000 1.114 68 M CB 0.011 32.633 32.600 0.036 0.000 1.361 68 M HN 0.027 nan 8.290 nan 0.000 0.408 69 K N -0.253 120.189 120.400 0.069 0.000 2.097 69 K HA -0.141 4.181 4.320 0.003 0.000 0.205 69 K C 1.615 178.271 176.600 0.092 0.000 1.050 69 K CA 1.455 57.813 56.287 0.119 0.000 0.938 69 K CB -0.335 32.231 32.500 0.111 0.000 0.718 69 K HN 0.355 nan 8.250 nan 0.000 0.442 70 D N 0.280 120.706 120.400 0.044 0.000 2.104 70 D HA -0.137 4.505 4.640 0.003 0.000 0.194 70 D C 1.870 178.166 176.300 -0.008 0.000 0.994 70 D CA 1.426 55.431 54.000 0.009 0.000 0.830 70 D CB -0.487 40.316 40.800 0.004 0.000 0.959 70 D HN 0.121 nan 8.370 nan 0.000 0.452 71 T N 1.123 115.684 114.554 0.012 0.000 2.708 71 T HA -0.069 4.283 4.350 0.003 0.000 0.266 71 T C 2.209 176.918 174.700 0.015 0.000 1.037 71 T CA 0.590 62.696 62.100 0.010 0.000 1.146 71 T CB -0.284 68.596 68.868 0.020 0.000 0.865 71 T HN 0.124 nan 8.240 nan 0.000 0.435 72 L N 0.476 121.730 121.223 0.052 0.000 2.046 72 L HA -0.074 4.268 4.340 0.003 0.000 0.208 72 L C 2.858 179.698 176.870 -0.050 0.000 1.077 72 L CA 1.349 56.243 54.840 0.091 0.000 0.747 72 L CB -0.544 41.651 42.059 0.227 0.000 0.896 72 L HN 0.179 nan 8.230 nan 0.000 0.432 73 R N 0.482 120.830 120.500 -0.253 0.000 2.070 73 R HA -0.208 4.134 4.340 0.003 0.000 0.233 73 R C 2.335 178.492 176.300 -0.239 0.000 1.137 73 R CA 1.760 57.499 56.100 -0.602 0.000 0.945 73 R CB -0.279 29.695 30.300 -0.543 0.000 0.845 73 R HN 0.180 nan 8.270 nan 0.000 0.430 74 I N 1.099 121.592 120.570 -0.128 0.000 2.315 74 I HA -0.123 4.049 4.170 0.003 0.000 0.248 74 I C 2.108 178.194 176.117 -0.052 0.000 1.117 74 I CA 1.457 62.712 61.300 -0.076 0.000 1.404 74 I CB -0.349 37.620 38.000 -0.053 0.000 1.071 74 I HN 0.307 nan 8.210 nan 0.000 0.419 75 A N -0.287 122.519 122.820 -0.023 0.000 1.883 75 A HA -0.313 4.009 4.320 0.003 0.000 0.217 75 A C 2.398 179.980 177.584 -0.003 0.000 1.186 75 A CA 2.109 54.147 52.037 0.002 0.000 0.624 75 A CB -1.414 17.612 19.000 0.043 0.000 0.822 75 A HN 0.607 nan 8.150 nan 0.000 0.444 76 Y N 0.551 120.795 120.300 -0.095 0.000 2.097 76 Y HA -0.198 4.354 4.550 0.003 0.000 0.282 76 Y C 1.952 177.794 175.900 -0.096 0.000 1.152 76 Y CA 2.068 60.110 58.100 -0.097 0.000 1.136 76 Y CB -0.409 37.970 38.460 -0.134 0.000 0.975 76 Y HN 0.208 nan 8.280 nan 0.000 0.498 77 L N -0.333 120.757 121.223 -0.222 0.000 2.201 77 L HA -0.160 4.182 4.340 0.003 0.000 0.212 77 L C 2.240 178.974 176.870 -0.227 0.000 1.105 77 L CA 1.782 56.465 54.840 -0.261 0.000 0.775 77 L CB -0.814 41.186 42.059 -0.099 0.000 0.913 77 L HN 0.423 nan 8.230 nan 0.000 0.440 78 T N -4.517 109.940 114.554 -0.161 0.000 3.107 78 T HA 0.057 4.409 4.350 0.003 0.000 0.249 78 T C 0.660 175.290 174.700 -0.115 0.000 1.096 78 T CA -0.185 61.846 62.100 -0.115 0.000 1.012 78 T CB -0.067 68.760 68.868 -0.069 0.000 0.977 78 T HN 0.375 nan 8.240 nan 0.000 0.527 79 E N 0.370 120.470 120.200 -0.168 0.000 2.586 79 E HA -0.189 4.163 4.350 0.003 0.000 0.259 79 E C 0.238 176.814 176.600 -0.040 0.000 1.107 79 E CA 0.085 56.411 56.400 -0.122 0.000 0.754 79 E CB -2.086 27.547 29.700 -0.112 0.000 1.335 79 E HN 0.849 nan 8.360 nan 0.000 0.411 80 A N 1.573 124.378 122.820 -0.024 0.000 2.488 80 A HA 0.143 4.465 4.320 0.003 0.000 0.249 80 A C 0.534 178.148 177.584 0.049 0.000 1.083 80 A CA 0.112 52.154 52.037 0.009 0.000 0.768 80 A CB 0.451 19.456 19.000 0.008 0.000 1.017 80 A HN 0.233 nan 8.150 nan 0.000 0.496 81 K N 2.852 123.282 120.400 0.050 0.000 2.416 81 K HA 0.266 4.588 4.320 0.003 0.000 0.283 81 K C -0.668 175.981 176.600 0.081 0.000 1.037 81 K CA -0.149 56.184 56.287 0.076 0.000 0.995 81 K CB 0.212 32.742 32.500 0.050 0.000 0.938 81 K HN 0.438 nan 8.250 nan 0.000 0.475 82 V N 5.228 125.221 119.914 0.132 0.000 2.461 82 V HA 0.007 4.129 4.120 0.003 0.000 0.275 82 V C 1.397 177.504 176.094 0.021 0.000 1.047 82 V CA -0.068 62.293 62.300 0.101 0.000 0.955 82 V CB 1.150 33.100 31.823 0.212 0.000 0.988 82 V HN 0.959 nan 8.190 nan 0.000 0.471 83 E N 4.627 124.823 120.200 -0.006 0.000 2.024 83 E HA 0.051 4.403 4.350 0.003 0.000 0.190 83 E C 0.318 176.878 176.600 -0.068 0.000 0.974 83 E CA 0.773 57.154 56.400 -0.031 0.000 0.810 83 E CB 0.411 30.098 29.700 -0.022 0.000 0.775 83 E HN 0.652 nan 8.360 nan 0.000 0.453 84 K N 0.093 120.451 120.400 -0.071 0.000 2.477 84 K HA 0.494 4.816 4.320 0.003 0.000 0.255 84 K C -1.182 175.346 176.600 -0.120 0.000 0.952 84 K CA -0.581 55.650 56.287 -0.093 0.000 0.826 84 K CB 2.326 34.786 32.500 -0.066 0.000 1.331 84 K HN 0.029 nan 8.250 nan 0.000 0.437 85 L N 1.263 122.387 121.223 -0.165 0.000 2.346 85 L HA 0.476 4.818 4.340 0.003 0.000 0.276 85 L C -0.663 176.115 176.870 -0.153 0.000 1.006 85 L CA -1.071 53.639 54.840 -0.217 0.000 0.817 85 L CB 1.899 43.685 42.059 -0.455 0.000 1.272 85 L HN 0.681 nan 8.230 nan 0.000 0.421 86 c N 5.028 123.525 118.600 -0.173 0.000 2.307 86 c HA 0.757 5.329 4.570 0.003 0.000 0.340 86 c C 0.108 174.033 174.090 -0.276 0.000 1.275 86 c CA -0.403 55.805 56.329 -0.201 0.000 1.811 86 c CB -0.019 42.344 42.510 -0.246 0.000 2.372 86 c HN 0.615 nan 8.230 nan 0.000 0.531 87 V N 4.595 124.376 119.914 -0.222 0.000 2.962 87 V HA 0.690 4.812 4.120 0.003 0.000 0.313 87 V C -0.894 175.079 176.094 -0.201 0.000 1.099 87 V CA -0.889 61.312 62.300 -0.166 0.000 0.971 87 V CB 1.688 33.542 31.823 0.051 0.000 1.028 87 V HN 0.920 nan 8.190 nan 0.000 0.430 88 W N 3.492 124.796 121.300 0.007 0.000 2.322 88 W HA 0.344 5.005 4.660 0.002 0.000 0.307 88 W C 0.512 176.968 176.519 -0.105 0.000 1.220 88 W CA -0.056 57.277 57.345 -0.019 0.000 1.210 88 W CB 1.366 30.831 29.460 0.009 0.000 1.223 88 W HN 1.026 nan 8.180 nan 0.000 0.511 89 N N 1.152 119.842 118.700 -0.016 0.000 2.270 89 N HA -0.146 4.596 4.740 0.003 0.000 0.198 89 N C 0.454 175.920 175.510 -0.074 0.000 1.117 89 N CA 0.059 52.855 53.050 -0.423 0.000 0.845 89 N CB -0.481 37.719 38.487 -0.479 0.000 0.980 89 N HN 0.263 nan 8.380 nan 0.000 0.486 90 N N 0.325 119.072 118.700 0.077 0.000 2.313 90 N HA 0.009 4.751 4.740 0.003 0.000 0.207 90 N C -0.500 175.067 175.510 0.094 0.000 1.141 90 N CA 0.152 53.252 53.050 0.084 0.000 0.830 90 N CB 0.250 38.779 38.487 0.070 0.000 1.008 90 N HN 0.023 nan 8.380 nan 0.000 0.481 91 K N -0.182 120.310 120.400 0.155 0.000 2.443 91 K HA 0.472 4.794 4.320 0.003 0.000 0.251 91 K C -0.901 175.833 176.600 0.223 0.000 0.972 91 K CA -0.422 55.956 56.287 0.151 0.000 0.833 91 K CB 1.979 34.563 32.500 0.140 0.000 1.317 91 K HN -0.093 nan 8.250 nan 0.000 0.441 92 T N 2.688 117.315 114.554 0.122 0.000 2.879 92 T HA 0.407 4.759 4.350 0.003 0.000 0.290 92 T C -2.439 172.271 174.700 0.017 0.000 0.993 92 T CA -1.277 60.860 62.100 0.062 0.000 0.975 92 T CB 1.677 70.559 68.868 0.023 0.000 0.981 92 T HN 0.266 nan 8.240 nan 0.000 0.439 93 P HA 0.133 nan 4.420 nan 0.000 0.269 93 P C -0.108 177.239 177.300 0.077 0.000 1.217 93 P CA -0.329 62.724 63.100 -0.079 0.000 0.783 93 P CB 0.313 31.953 31.700 -0.101 0.000 0.898 94 H N -0.318 118.753 119.070 0.002 0.000 2.948 94 H HA 0.259 4.816 4.556 0.003 0.000 0.351 94 H C 0.394 175.861 175.328 0.230 0.000 1.079 94 H CA -0.150 55.979 56.048 0.135 0.000 1.407 94 H CB -0.223 29.635 29.762 0.159 0.000 1.373 94 H HN 0.405 nan 8.280 nan 0.000 0.605 95 A N 4.436 127.498 122.820 0.405 0.000 2.276 95 A HA 0.394 4.716 4.320 0.003 0.000 0.316 95 A C 0.350 178.166 177.584 0.387 0.000 1.229 95 A CA -0.701 51.568 52.037 0.387 0.000 0.851 95 A CB 0.061 19.301 19.000 0.400 0.000 1.165 95 A HN 0.675 nan 8.150 nan 0.000 0.513 96 I N 2.532 123.265 120.570 0.273 0.000 2.533 96 I HA 0.156 4.328 4.170 0.003 0.000 0.284 96 I C 1.323 177.494 176.117 0.090 0.000 1.109 96 I CA 0.167 61.534 61.300 0.111 0.000 1.412 96 I CB 1.452 39.498 38.000 0.075 0.000 1.396 96 I HN 0.796 nan 8.210 nan 0.000 0.543 97 A N 5.444 128.118 122.820 -0.243 0.000 2.035 97 A HA 0.702 5.024 4.320 0.003 0.000 0.208 97 A C 0.813 178.234 177.584 -0.271 0.000 1.206 97 A CA 0.731 52.475 52.037 -0.488 0.000 0.773 97 A CB 0.280 18.476 19.000 -1.340 0.000 0.878 97 A HN 0.758 nan 8.150 nan 0.000 0.469 98 A N -1.079 121.605 122.820 -0.227 0.000 2.612 98 A HA 0.674 4.996 4.320 0.003 0.000 0.293 98 A C -1.342 176.173 177.584 -0.114 0.000 1.075 98 A CA -0.244 51.706 52.037 -0.145 0.000 0.680 98 A CB 0.674 19.581 19.000 -0.154 0.000 1.279 98 A HN 0.683 nan 8.150 nan 0.000 0.411 99 I N 1.005 121.532 120.570 -0.071 0.000 2.647 99 I HA 0.698 4.870 4.170 0.003 0.000 0.295 99 I C -0.374 175.720 176.117 -0.038 0.000 1.078 99 I CA -0.344 60.924 61.300 -0.054 0.000 1.048 99 I CB 2.283 40.271 38.000 -0.021 0.000 1.239 99 I HN 0.895 nan 8.210 nan 0.000 0.421 100 S N 7.172 122.851 115.700 -0.036 0.000 2.500 100 S HA 0.731 5.203 4.470 0.003 0.000 0.301 100 S C -0.851 173.743 174.600 -0.009 0.000 1.092 100 S CA -0.883 57.303 58.200 -0.023 0.000 1.030 100 S CB 1.850 65.033 63.200 -0.028 0.000 1.031 100 S HN 0.616 nan 8.310 nan 0.000 0.483 101 M N 2.405 122.005 119.600 -0.001 0.000 2.321 101 M HA 0.767 5.249 4.480 0.003 0.000 0.315 101 M C -0.592 175.710 176.300 0.004 0.000 1.052 101 M CA -0.532 54.773 55.300 0.009 0.000 0.936 101 M CB 2.267 34.876 32.600 0.016 0.000 1.639 101 M HN 1.003 nan 8.290 nan 0.000 0.433 102 A N 2.641 125.464 122.820 0.006 0.000 2.574 102 A HA 0.567 4.889 4.320 0.003 0.000 0.297 102 A C -0.912 176.676 177.584 0.006 0.000 1.062 102 A CA -1.057 50.981 52.037 0.002 0.000 0.686 102 A CB 1.213 20.212 19.000 -0.003 0.000 1.285 102 A HN 1.010 nan 8.150 nan 0.000 0.403 103 N N 0.000 118.703 118.700 0.005 0.000 1.763 103 N HA 0.000 4.742 4.740 0.003 0.000 0.220 103 N CA 0.000 53.054 53.050 0.007 0.000 0.885 103 N CB 0.000 38.489 38.487 0.003 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667