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 2g13_1_A DATA FIRST_RESID 4 DATA SEQUENCE VTGIALGMIE TRGLVPAIEA ADAMTKAAEV RLVGRQFVGG GYVTVLVRGE DATA SEQUENCE TGAVNAAVRA GADACERVGD GLVAAHIIAR VHSEVENILP KAPQA 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.090 176.094 -0.007 0.000 1.182 4 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 4 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 5 T N -0.510 114.039 114.554 -0.008 0.000 3.040 5 T HA 0.491 4.845 4.350 0.007 0.000 0.266 5 T C 1.026 175.720 174.700 -0.010 0.000 1.005 5 T CA 0.676 62.771 62.100 -0.008 0.000 0.906 5 T CB 0.140 69.003 68.868 -0.008 0.000 1.082 5 T HN 1.337 nan 8.240 nan 0.000 0.531 6 G N 2.042 110.836 108.800 -0.010 0.000 2.491 6 G HA2 0.481 4.445 3.960 0.007 0.000 0.242 6 G HA3 0.481 4.445 3.960 0.007 0.000 0.242 6 G C 0.695 175.588 174.900 -0.012 0.000 1.266 6 G CA -0.574 44.519 45.100 -0.012 0.000 0.844 6 G HN 0.699 nan 8.290 nan 0.000 0.571 7 I N -0.363 120.199 120.570 -0.014 0.000 3.976 7 I HA 0.542 4.716 4.170 0.007 0.000 0.337 7 I C 1.241 177.350 176.117 -0.013 0.000 1.359 7 I CA -0.468 60.824 61.300 -0.013 0.000 1.098 7 I CB 0.285 38.276 38.000 -0.016 0.000 1.027 7 I HN 0.393 nan 8.210 nan 0.000 0.394 8 A N 1.965 124.776 122.820 -0.015 0.000 2.448 8 A HA 0.464 4.788 4.320 0.007 0.000 0.239 8 A C -0.572 177.004 177.584 -0.014 0.000 1.080 8 A CA -0.043 51.983 52.037 -0.018 0.000 0.779 8 A CB 0.483 19.469 19.000 -0.024 0.000 1.026 8 A HN 0.491 nan 8.150 nan 0.000 0.499 9 L N 1.102 122.316 121.223 -0.014 0.000 2.381 9 L HA 0.741 5.085 4.340 0.007 0.000 0.274 9 L C 0.170 177.032 176.870 -0.013 0.000 0.988 9 L CA 0.189 55.025 54.840 -0.006 0.000 0.824 9 L CB 1.751 43.816 42.059 0.009 0.000 1.263 9 L HN 0.784 nan 8.230 nan 0.000 0.410 10 G N 5.169 113.964 108.800 -0.010 0.000 2.452 10 G HA2 0.710 4.674 3.960 0.007 0.000 0.324 10 G HA3 0.710 4.674 3.960 0.007 0.000 0.324 10 G C -1.213 173.689 174.900 0.004 0.000 1.214 10 G CA -0.605 44.489 45.100 -0.011 0.000 0.947 10 G HN 0.553 nan 8.290 nan 0.000 0.478 11 M N 1.780 121.392 119.600 0.021 0.000 2.322 11 M HA 0.448 4.932 4.480 0.007 0.000 0.286 11 M C -1.229 175.086 176.300 0.025 0.000 1.111 11 M CA -0.360 54.954 55.300 0.023 0.000 0.941 11 M CB 2.965 35.590 32.600 0.042 0.000 1.671 11 M HN 0.262 nan 8.290 nan 0.000 0.470 12 I N 1.557 122.130 120.570 0.004 0.000 2.533 12 I HA 0.442 4.616 4.170 0.007 0.000 0.290 12 I C -0.844 175.269 176.117 -0.008 0.000 1.056 12 I CA -0.500 60.802 61.300 0.004 0.000 1.057 12 I CB 2.488 40.491 38.000 0.004 0.000 1.240 12 I HN 0.693 nan 8.210 nan 0.000 0.423 13 E N 4.309 124.505 120.200 -0.008 0.000 2.222 13 E HA 0.630 4.984 4.350 0.007 0.000 0.267 13 E C -1.157 175.465 176.600 0.038 0.000 0.884 13 E CA -0.454 55.941 56.400 -0.009 0.000 0.764 13 E CB 1.884 31.537 29.700 -0.078 0.000 1.169 13 E HN 0.667 nan 8.360 nan 0.000 0.413 14 T N 0.851 115.454 114.554 0.082 0.000 2.901 14 T HA 0.515 4.870 4.350 0.007 0.000 0.293 14 T C -0.286 174.511 174.700 0.162 0.000 1.084 14 T CA -1.115 61.045 62.100 0.101 0.000 1.008 14 T CB 1.213 70.118 68.868 0.062 0.000 1.170 14 T HN 0.414 nan 8.240 nan 0.000 0.509 15 R N 1.217 121.792 120.500 0.124 0.000 2.408 15 R HA 0.590 4.934 4.340 0.007 0.000 0.308 15 R C 0.615 176.949 176.300 0.058 0.000 1.210 15 R CA -0.032 56.117 56.100 0.083 0.000 1.115 15 R CB 0.213 30.539 30.300 0.044 0.000 1.127 15 R HN 1.212 nan 8.270 nan 0.000 0.523 16 G N 0.990 109.835 108.800 0.075 0.000 2.515 16 G HA2 -0.196 3.768 3.960 0.007 0.000 0.686 16 G HA3 -0.196 3.768 3.960 0.007 0.000 0.686 16 G C -0.270 174.690 174.900 0.100 0.000 1.274 16 G CA -0.827 44.319 45.100 0.078 0.000 0.874 16 G HN 0.407 nan 8.290 nan 0.000 0.631 17 L N 0.983 122.281 121.223 0.126 0.000 2.179 17 L HA 0.221 4.565 4.340 0.007 0.000 0.208 17 L C 2.795 179.711 176.870 0.076 0.000 1.096 17 L CA 2.413 57.333 54.840 0.133 0.000 0.779 17 L CB -0.427 41.767 42.059 0.225 0.000 0.922 17 L HN 0.708 nan 8.230 nan 0.000 0.443 18 V N 1.585 121.537 119.914 0.063 0.000 2.237 18 V HA -0.145 3.979 4.120 0.007 0.000 0.245 18 V C -0.215 175.899 176.094 0.033 0.000 1.046 18 V CA 2.224 64.550 62.300 0.044 0.000 1.007 18 V CB -1.967 29.878 31.823 0.036 0.000 0.638 18 V HN 0.374 nan 8.190 nan 0.000 0.445 19 P HA -0.169 nan 4.420 nan 0.000 0.219 19 P C 1.522 178.835 177.300 0.022 0.000 1.146 19 P CA 2.103 65.220 63.100 0.027 0.000 0.808 19 P CB -0.090 31.629 31.700 0.032 0.000 0.779 20 A N -0.037 122.797 122.820 0.023 0.000 1.930 20 A HA -0.125 4.199 4.320 0.007 0.000 0.217 20 A C 2.321 179.903 177.584 -0.004 0.000 1.175 20 A CA 1.225 53.265 52.037 0.005 0.000 0.627 20 A CB -1.430 17.564 19.000 -0.010 0.000 0.815 20 A HN 0.134 nan 8.150 nan 0.000 0.443 21 I N -0.698 119.876 120.570 0.006 0.000 2.353 21 I HA -0.186 3.988 4.170 0.007 0.000 0.248 21 I C 2.506 178.626 176.117 0.006 0.000 1.119 21 I CA 1.540 62.843 61.300 0.005 0.000 1.417 21 I CB -0.247 37.763 38.000 0.017 0.000 1.078 21 I HN 0.374 nan 8.210 nan 0.000 0.421 22 E N 1.828 122.033 120.200 0.010 0.000 2.051 22 E HA -0.212 4.142 4.350 0.007 0.000 0.192 22 E C 2.133 178.736 176.600 0.005 0.000 0.991 22 E CA 1.883 58.288 56.400 0.008 0.000 0.799 22 E CB -0.245 29.462 29.700 0.011 0.000 0.748 22 E HN 0.381 nan 8.360 nan 0.000 0.449 23 A N 1.128 123.951 122.820 0.004 0.000 1.873 23 A HA -0.152 4.172 4.320 0.007 0.000 0.218 23 A C 2.534 180.116 177.584 -0.003 0.000 1.193 23 A CA 2.843 54.881 52.037 0.001 0.000 0.629 23 A CB -1.379 17.622 19.000 0.001 0.000 0.826 23 A HN 0.431 nan 8.150 nan 0.000 0.447 24 A N -0.390 122.426 122.820 -0.007 0.000 1.908 24 A HA -0.254 4.070 4.320 0.007 0.000 0.218 24 A C 1.862 179.442 177.584 -0.007 0.000 1.181 24 A CA 2.417 54.448 52.037 -0.011 0.000 0.627 24 A CB -0.842 18.148 19.000 -0.016 0.000 0.818 24 A HN 0.600 nan 8.150 nan 0.000 0.445 25 D N -0.655 119.743 120.400 -0.003 0.000 2.097 25 D HA 0.003 4.647 4.640 0.007 0.000 0.197 25 D C 2.089 178.388 176.300 -0.001 0.000 0.984 25 D CA 1.629 55.628 54.000 -0.001 0.000 0.826 25 D CB -0.215 40.587 40.800 0.002 0.000 0.973 25 D HN 0.341 nan 8.370 nan 0.000 0.460 26 A N 0.016 122.836 122.820 -0.001 0.000 1.902 26 A HA -0.161 4.163 4.320 0.007 0.000 0.217 26 A C 2.323 179.905 177.584 -0.003 0.000 1.181 26 A CA 1.470 53.506 52.037 -0.001 0.000 0.623 26 A CB -0.610 18.391 19.000 0.001 0.000 0.818 26 A HN 0.302 nan 8.150 nan 0.000 0.443 27 M N -0.202 119.395 119.600 -0.004 0.000 2.086 27 M HA -0.139 4.346 4.480 0.007 0.000 0.261 27 M C 2.407 178.703 176.300 -0.007 0.000 1.067 27 M CA 2.103 57.399 55.300 -0.006 0.000 1.116 27 M CB -0.744 31.852 32.600 -0.008 0.000 1.348 27 M HN 0.697 nan 8.290 nan 0.000 0.407 28 T N -1.962 112.588 114.554 -0.006 0.000 2.951 28 T HA -0.050 4.304 4.350 0.007 0.000 0.268 28 T C 1.653 176.350 174.700 -0.005 0.000 1.073 28 T CA 0.837 62.934 62.100 -0.006 0.000 1.134 28 T CB -0.218 68.646 68.868 -0.006 0.000 0.884 28 T HN 0.344 nan 8.240 nan 0.000 0.479 29 K N 0.914 121.312 120.400 -0.004 0.000 2.305 29 K HA 0.362 4.686 4.320 0.007 0.000 0.199 29 K C 2.547 179.145 176.600 -0.003 0.000 1.047 29 K CA 0.691 56.976 56.287 -0.003 0.000 0.976 29 K CB -0.120 32.379 32.500 -0.002 0.000 0.765 29 K HN 0.425 nan 8.250 nan 0.000 0.474 30 A N 1.041 123.858 122.820 -0.004 0.000 2.016 30 A HA 0.273 4.597 4.320 0.007 0.000 0.217 30 A C 0.805 178.386 177.584 -0.006 0.000 1.162 30 A CA 1.067 53.101 52.037 -0.005 0.000 0.662 30 A CB 0.114 19.111 19.000 -0.005 0.000 0.812 30 A HN 0.254 nan 8.150 nan 0.000 0.450 31 A N -1.275 121.541 122.820 -0.007 0.000 2.566 31 A HA 0.545 4.870 4.320 0.007 0.000 0.290 31 A C -0.764 176.815 177.584 -0.008 0.000 1.071 31 A CA -0.372 51.661 52.037 -0.008 0.000 0.658 31 A CB 0.184 19.179 19.000 -0.009 0.000 1.285 31 A HN 0.138 nan 8.150 nan 0.000 0.427 32 E N 0.781 120.976 120.200 -0.008 0.000 1.858 32 E HA 0.405 4.760 4.350 0.007 0.000 0.267 32 E C -0.414 176.181 176.600 -0.009 0.000 1.215 32 E CA -0.133 56.263 56.400 -0.007 0.000 0.952 32 E CB -0.113 29.583 29.700 -0.007 0.000 1.058 32 E HN 0.888 nan 8.360 nan 0.000 0.407 33 V N 1.344 121.252 119.914 -0.009 0.000 3.001 33 V HA 0.629 4.753 4.120 0.007 0.000 0.314 33 V C -0.581 175.508 176.094 -0.009 0.000 1.099 33 V CA -1.292 61.002 62.300 -0.010 0.000 0.989 33 V CB 1.914 33.730 31.823 -0.011 0.000 1.040 33 V HN 0.494 nan 8.190 nan 0.000 0.434 34 R N 2.133 122.628 120.500 -0.009 0.000 2.393 34 R HA 0.670 5.014 4.340 0.007 0.000 0.310 34 R C -1.192 175.101 176.300 -0.010 0.000 0.968 34 R CA -0.859 55.236 56.100 -0.009 0.000 0.867 34 R CB 1.605 31.901 30.300 -0.008 0.000 1.124 34 R HN 0.848 nan 8.270 nan 0.000 0.450 35 L N 6.729 127.945 121.223 -0.011 0.000 2.325 35 L HA 0.134 4.478 4.340 0.007 0.000 0.284 35 L C 0.494 177.355 176.870 -0.015 0.000 1.089 35 L CA 0.309 55.140 54.840 -0.015 0.000 0.836 35 L CB 1.507 43.557 42.059 -0.016 0.000 1.184 35 L HN 0.704 nan 8.230 nan 0.000 0.444 36 V N 1.977 121.881 119.914 -0.017 0.000 3.621 36 V HA 0.700 4.824 4.120 0.007 0.000 0.263 36 V C 0.671 176.752 176.094 -0.022 0.000 1.272 36 V CA 0.607 62.897 62.300 -0.016 0.000 1.080 36 V CB -0.151 31.665 31.823 -0.012 0.000 0.816 36 V HN 0.772 nan 8.190 nan 0.000 0.451 37 G N 0.215 108.996 108.800 -0.033 0.000 2.703 37 G HA2 0.603 4.567 3.960 0.007 0.000 0.294 37 G HA3 0.603 4.567 3.960 0.007 0.000 0.294 37 G C -1.835 173.019 174.900 -0.076 0.000 1.451 37 G CA -0.825 44.247 45.100 -0.047 0.000 0.869 37 G HN 0.279 nan 8.290 nan 0.000 0.516 38 R N 1.225 121.655 120.500 -0.117 0.000 2.514 38 R HA 0.430 4.775 4.340 0.007 0.000 0.296 38 R C -1.446 174.675 176.300 -0.299 0.000 1.012 38 R CA -0.407 55.570 56.100 -0.206 0.000 0.897 38 R CB 1.708 31.872 30.300 -0.227 0.000 1.184 38 R HN 0.646 nan 8.270 nan 0.000 0.440 39 Q N 4.173 123.796 119.800 -0.294 0.000 2.330 39 Q HA 0.358 4.702 4.340 0.007 0.000 0.269 39 Q C -1.114 174.733 176.000 -0.256 0.000 1.022 39 Q CA -0.621 55.042 55.803 -0.233 0.000 0.796 39 Q CB 2.353 31.042 28.738 -0.082 0.000 1.271 39 Q HN 0.447 nan 8.270 nan 0.000 0.450 40 F N 1.856 121.826 119.950 0.034 0.000 2.413 40 F HA 0.097 4.627 4.527 0.004 0.000 0.359 40 F C 1.147 176.978 175.800 0.051 0.000 1.122 40 F CA -0.412 57.613 58.000 0.042 0.000 1.160 40 F CB 0.755 39.773 39.000 0.029 0.000 1.146 40 F HN 0.379 nan 8.300 nan 0.000 0.514 41 V N 2.587 122.637 119.914 0.227 0.000 2.878 41 V HA 0.311 4.436 4.120 0.007 0.000 0.250 41 V C 1.082 177.281 176.094 0.175 0.000 1.075 41 V CA 0.736 63.143 62.300 0.178 0.000 1.096 41 V CB -0.744 31.199 31.823 0.199 0.000 0.724 41 V HN 1.071 nan 8.190 nan 0.000 0.467 42 G N -1.101 107.801 108.800 0.171 0.000 2.617 42 G HA2 0.434 4.398 3.960 0.007 0.000 0.686 42 G HA3 0.434 4.398 3.960 0.007 0.000 0.686 42 G C 0.526 175.464 174.900 0.063 0.000 1.214 42 G CA -0.511 44.650 45.100 0.102 0.000 0.796 42 G HN 1.327 nan 8.290 nan 0.000 0.654 43 G N -0.792 107.999 108.800 -0.015 0.000 2.184 43 G HA2 0.336 4.301 3.960 0.007 0.000 0.264 43 G HA3 0.336 4.301 3.960 0.007 0.000 0.264 43 G C 1.806 176.583 174.900 -0.206 0.000 0.975 43 G CA 1.367 46.396 45.100 -0.119 0.000 0.642 43 G HN 3.151 nan 8.290 nan 0.000 0.536 44 G N -2.059 106.674 108.800 -0.111 0.000 2.201 44 G HA2 -0.197 3.767 3.960 0.007 0.000 0.212 44 G HA3 -0.197 3.767 3.960 0.007 0.000 0.212 44 G C 0.353 175.241 174.900 -0.021 0.000 0.994 44 G CA 0.317 45.367 45.100 -0.083 0.000 0.644 44 G HN 1.181 nan 8.290 nan 0.000 0.508 45 Y N 0.459 120.795 120.300 0.060 0.000 2.425 45 Y HA 0.445 4.998 4.550 0.004 0.000 0.331 45 Y C 0.741 176.680 175.900 0.064 0.000 1.157 45 Y CA -0.544 57.585 58.100 0.048 0.000 1.372 45 Y CB 1.342 39.820 38.460 0.030 0.000 1.253 45 Y HN 0.059 nan 8.280 nan 0.000 0.536 46 V N 2.720 122.758 119.914 0.208 0.000 2.709 46 V HA 0.416 4.540 4.120 0.007 0.000 0.308 46 V C -0.359 175.739 176.094 0.008 0.000 1.062 46 V CA -0.809 61.527 62.300 0.060 0.000 0.901 46 V CB 2.218 34.049 31.823 0.012 0.000 1.003 46 V HN 0.754 nan 8.190 nan 0.000 0.425 47 T N 3.520 118.039 114.554 -0.059 0.000 2.841 47 T HA 0.606 4.960 4.350 0.007 0.000 0.285 47 T C -0.536 174.114 174.700 -0.084 0.000 0.991 47 T CA -0.451 61.614 62.100 -0.057 0.000 0.966 47 T CB 1.622 70.458 68.868 -0.053 0.000 0.962 47 T HN 0.703 nan 8.240 nan 0.000 0.438 48 V N 2.270 122.148 119.914 -0.061 0.000 2.483 48 V HA 0.837 4.962 4.120 0.007 0.000 0.295 48 V C -0.954 175.117 176.094 -0.037 0.000 1.035 48 V CA -1.039 61.226 62.300 -0.059 0.000 0.896 48 V CB 1.085 32.878 31.823 -0.050 0.000 0.986 48 V HN 0.659 nan 8.190 nan 0.000 0.447 49 L N 5.468 126.669 121.223 -0.036 0.000 2.362 49 L HA 0.847 5.191 4.340 0.007 0.000 0.275 49 L C -0.177 176.681 176.870 -0.019 0.000 0.998 49 L CA -0.641 54.185 54.840 -0.022 0.000 0.820 49 L CB 2.053 44.099 42.059 -0.021 0.000 1.270 49 L HN 0.808 nan 8.230 nan 0.000 0.415 50 V N -0.038 119.868 119.914 -0.014 0.000 2.769 50 V HA 0.803 4.927 4.120 0.007 0.000 0.312 50 V C -0.565 175.523 176.094 -0.011 0.000 1.061 50 V CA -0.753 61.539 62.300 -0.013 0.000 0.931 50 V CB 2.048 33.863 31.823 -0.013 0.000 1.010 50 V HN 0.671 nan 8.190 nan 0.000 0.433 51 R N 2.050 122.544 120.500 -0.011 0.000 2.670 51 R HA 0.949 5.294 4.340 0.007 0.000 0.289 51 R C 0.133 176.426 176.300 -0.011 0.000 0.965 51 R CA 0.007 56.101 56.100 -0.010 0.000 0.899 51 R CB 1.708 32.003 30.300 -0.009 0.000 1.173 51 R HN 1.420 nan 8.270 nan 0.000 0.456 52 G N 0.611 109.403 108.800 -0.012 0.000 2.340 52 G HA2 0.173 4.137 3.960 0.007 0.000 0.299 52 G HA3 0.173 4.137 3.960 0.007 0.000 0.299 52 G C -1.271 173.621 174.900 -0.014 0.000 1.291 52 G CA -0.677 44.416 45.100 -0.013 0.000 0.841 52 G HN 0.254 nan 8.290 nan 0.000 0.500 53 E N -0.064 120.127 120.200 -0.014 0.000 2.392 53 E HA 0.269 4.623 4.350 0.007 0.000 0.256 53 E C 1.485 178.074 176.600 -0.018 0.000 1.145 53 E CA 0.161 56.552 56.400 -0.015 0.000 0.929 53 E CB 0.814 30.507 29.700 -0.013 0.000 0.998 53 E HN 0.417 nan 8.360 nan 0.000 0.442 54 T N 1.560 116.103 114.554 -0.019 0.000 2.607 54 T HA -0.178 4.177 4.350 0.007 0.000 0.267 54 T C 1.670 176.356 174.700 -0.023 0.000 1.049 54 T CA 1.807 63.892 62.100 -0.023 0.000 1.162 54 T CB -0.445 68.409 68.868 -0.023 0.000 0.863 54 T HN 0.715 nan 8.240 nan 0.000 0.424 55 G N 0.966 109.754 108.800 -0.019 0.000 2.440 55 G HA2 -0.055 3.909 3.960 0.007 0.000 0.218 55 G HA3 -0.055 3.909 3.960 0.007 0.000 0.218 55 G C 1.834 176.724 174.900 -0.017 0.000 1.154 55 G CA 1.025 46.114 45.100 -0.018 0.000 0.767 55 G HN 0.604 nan 8.290 nan 0.000 0.552 56 A N 0.158 122.968 122.820 -0.016 0.000 1.877 56 A HA 0.042 4.366 4.320 0.007 0.000 0.216 56 A C 2.607 180.181 177.584 -0.017 0.000 1.186 56 A CA 1.927 53.955 52.037 -0.015 0.000 0.620 56 A CB -0.760 18.233 19.000 -0.013 0.000 0.822 56 A HN 0.270 nan 8.150 nan 0.000 0.443 57 V N 0.938 120.840 119.914 -0.020 0.000 2.407 57 V HA -0.248 3.876 4.120 0.007 0.000 0.248 57 V C 2.456 178.533 176.094 -0.028 0.000 1.055 57 V CA 2.275 64.561 62.300 -0.024 0.000 1.049 57 V CB -1.130 30.677 31.823 -0.027 0.000 0.662 57 V HN 0.756 nan 8.190 nan 0.000 0.455 58 N N 0.922 119.603 118.700 -0.030 0.000 2.058 58 N HA -0.165 4.580 4.740 0.007 0.000 0.191 58 N C 1.774 177.270 175.510 -0.024 0.000 1.037 58 N CA 2.025 55.056 53.050 -0.032 0.000 0.848 58 N CB -0.394 38.075 38.487 -0.031 0.000 1.021 58 N HN 0.393 nan 8.380 nan 0.000 0.422 59 A N 0.294 123.103 122.820 -0.019 0.000 1.902 59 A HA 0.074 4.398 4.320 0.007 0.000 0.217 59 A C 2.381 179.957 177.584 -0.012 0.000 1.181 59 A CA 2.017 54.046 52.037 -0.014 0.000 0.623 59 A CB -1.313 17.680 19.000 -0.012 0.000 0.818 59 A HN 0.473 nan 8.150 nan 0.000 0.443 60 A N -0.473 122.339 122.820 -0.013 0.000 1.865 60 A HA -0.072 4.252 4.320 0.007 0.000 0.217 60 A C 2.244 179.821 177.584 -0.011 0.000 1.191 60 A CA 2.015 54.045 52.037 -0.011 0.000 0.623 60 A CB -1.145 17.847 19.000 -0.012 0.000 0.826 60 A HN 0.446 nan 8.150 nan 0.000 0.444 61 V N 0.345 120.251 119.914 -0.014 0.000 2.343 61 V HA -0.277 3.848 4.120 0.007 0.000 0.247 61 V C 2.684 178.773 176.094 -0.008 0.000 1.051 61 V CA 2.201 64.493 62.300 -0.012 0.000 1.036 61 V CB -0.875 30.936 31.823 -0.021 0.000 0.654 61 V HN 0.502 nan 8.190 nan 0.000 0.451 62 R N 0.138 120.631 120.500 -0.011 0.000 2.081 62 R HA -0.124 4.220 4.340 0.007 0.000 0.235 62 R C 2.424 178.721 176.300 -0.004 0.000 1.131 62 R CA 1.545 57.640 56.100 -0.007 0.000 0.960 62 R CB -0.658 29.637 30.300 -0.009 0.000 0.856 62 R HN 0.549 nan 8.270 nan 0.000 0.436 63 A N 0.930 123.747 122.820 -0.004 0.000 1.873 63 A HA -0.047 4.277 4.320 0.007 0.000 0.215 63 A C 2.454 180.038 177.584 -0.000 0.000 1.186 63 A CA 1.661 53.696 52.037 -0.002 0.000 0.616 63 A CB -1.118 17.880 19.000 -0.003 0.000 0.823 63 A HN 0.435 nan 8.150 nan 0.000 0.442 64 G N -0.404 108.395 108.800 -0.001 0.000 2.440 64 G HA2 -0.031 3.934 3.960 0.007 0.000 0.218 64 G HA3 -0.031 3.934 3.960 0.007 0.000 0.218 64 G C 1.751 176.653 174.900 0.004 0.000 1.154 64 G CA 1.612 46.713 45.100 0.001 0.000 0.767 64 G HN 0.803 nan 8.290 nan 0.000 0.552 65 A N 1.216 124.039 122.820 0.005 0.000 1.877 65 A HA -0.056 4.268 4.320 0.007 0.000 0.216 65 A C 2.095 179.684 177.584 0.009 0.000 1.186 65 A CA 2.198 54.240 52.037 0.009 0.000 0.620 65 A CB -0.500 18.505 19.000 0.009 0.000 0.822 65 A HN 0.300 nan 8.150 nan 0.000 0.443 66 D N 0.021 120.425 120.400 0.006 0.000 2.144 66 D HA -0.006 4.638 4.640 0.007 0.000 0.199 66 D C 2.140 178.444 176.300 0.007 0.000 0.984 66 D CA 1.492 55.496 54.000 0.006 0.000 0.834 66 D CB -0.304 40.498 40.800 0.004 0.000 0.955 66 D HN 0.447 nan 8.370 nan 0.000 0.465 67 A N 0.391 123.215 122.820 0.006 0.000 1.872 67 A HA -0.132 4.192 4.320 0.007 0.000 0.214 67 A C 2.402 179.992 177.584 0.009 0.000 1.187 67 A CA 1.543 53.584 52.037 0.007 0.000 0.614 67 A CB -0.880 18.123 19.000 0.005 0.000 0.826 67 A HN 0.515 nan 8.150 nan 0.000 0.442 68 C N 0.405 119.712 119.300 0.011 0.000 2.514 68 C HA 0.139 4.603 4.460 0.007 0.000 0.271 68 C C 2.135 177.136 174.990 0.017 0.000 1.399 68 C CA 0.702 59.728 59.018 0.014 0.000 1.765 68 C CB -1.319 26.430 27.740 0.015 0.000 1.893 68 C HN 0.708 nan 8.230 nan 0.000 0.531 69 E N 1.830 122.040 120.200 0.016 0.000 2.333 69 E HA -0.194 4.160 4.350 0.007 0.000 0.198 69 E C 1.713 178.323 176.600 0.016 0.000 1.007 69 E CA 0.925 57.336 56.400 0.018 0.000 0.845 69 E CB -0.416 29.294 29.700 0.017 0.000 0.766 69 E HN 0.779 nan 8.360 nan 0.000 0.507 70 R N 0.913 121.422 120.500 0.014 0.000 2.334 70 R HA 0.205 4.549 4.340 0.007 0.000 0.216 70 R C -0.002 176.306 176.300 0.013 0.000 0.905 70 R CA -0.014 56.093 56.100 0.012 0.000 1.064 70 R CB 0.582 30.888 30.300 0.010 0.000 1.046 70 R HN -0.059 nan 8.270 nan 0.000 0.508 71 V N 1.478 121.401 119.914 0.015 0.000 2.370 71 V HA 0.471 4.595 4.120 0.007 0.000 0.283 71 V C 0.974 177.079 176.094 0.019 0.000 1.023 71 V CA -0.013 62.297 62.300 0.016 0.000 0.857 71 V CB 0.862 32.695 31.823 0.017 0.000 0.985 71 V HN 0.610 nan 8.190 nan 0.000 0.443 72 G N 5.038 113.848 108.800 0.017 0.000 2.583 72 G HA2 -0.295 3.669 3.960 0.007 0.000 0.292 72 G HA3 -0.295 3.669 3.960 0.007 0.000 0.292 72 G C 0.463 175.374 174.900 0.018 0.000 1.203 72 G CA 0.650 45.761 45.100 0.018 0.000 0.987 72 G HN 0.635 nan 8.290 nan 0.000 0.554 73 D N 2.644 123.056 120.400 0.020 0.000 2.355 73 D HA 0.406 5.050 4.640 0.007 0.000 0.218 73 D C 1.607 177.924 176.300 0.029 0.000 1.004 73 D CA 2.394 56.406 54.000 0.020 0.000 0.880 73 D CB -0.128 40.680 40.800 0.013 0.000 0.911 73 D HN 1.620 nan 8.370 nan 0.000 0.528 74 G N 0.279 109.098 108.800 0.032 0.000 2.568 74 G HA2 -0.234 3.730 3.960 0.007 0.000 0.222 74 G HA3 -0.234 3.730 3.960 0.007 0.000 0.222 74 G C -0.838 174.089 174.900 0.046 0.000 1.321 74 G CA -0.319 44.802 45.100 0.034 0.000 0.893 74 G HN 0.273 nan 8.290 nan 0.000 0.569 75 L N -0.045 121.203 121.223 0.042 0.000 2.309 75 L HA 0.748 5.093 4.340 0.007 0.000 0.282 75 L C 1.099 178.001 176.870 0.053 0.000 1.036 75 L CA 0.181 55.047 54.840 0.043 0.000 0.806 75 L CB 1.863 43.940 42.059 0.030 0.000 1.220 75 L HN 0.712 nan 8.230 nan 0.000 0.429 76 V N 3.595 123.544 119.914 0.059 0.000 2.627 76 V HA 0.590 4.714 4.120 0.007 0.000 0.239 76 V C 0.518 176.618 176.094 0.011 0.000 1.077 76 V CA 0.734 63.068 62.300 0.057 0.000 1.103 76 V CB 0.161 32.037 31.823 0.088 0.000 0.802 76 V HN 0.876 nan 8.190 nan 0.000 0.482 77 A N -0.524 122.294 122.820 -0.002 0.000 2.547 77 A HA 0.879 5.203 4.320 0.007 0.000 0.297 77 A C -1.105 176.489 177.584 0.017 0.000 1.056 77 A CA 0.128 52.161 52.037 -0.007 0.000 0.688 77 A CB 1.639 20.606 19.000 -0.054 0.000 1.282 77 A HN 0.704 nan 8.150 nan 0.000 0.400 78 A N 1.428 124.274 122.820 0.044 0.000 2.375 78 A HA 0.790 5.115 4.320 0.007 0.000 0.295 78 A C -1.035 176.620 177.584 0.118 0.000 1.066 78 A CA -0.232 51.839 52.037 0.057 0.000 0.722 78 A CB 0.829 19.848 19.000 0.032 0.000 1.206 78 A HN 1.565 nan 8.150 nan 0.000 0.435 79 H N 0.838 119.896 119.070 -0.021 0.000 2.996 79 H HA 0.741 5.301 4.556 0.007 0.000 0.368 79 H C -1.599 173.719 175.328 -0.017 0.000 1.185 79 H CA -0.461 55.576 56.048 -0.019 0.000 1.160 79 H CB 1.320 31.067 29.762 -0.025 0.000 1.820 79 H HN 0.566 nan 8.280 nan 0.000 0.547 80 I N 4.961 125.216 120.570 -0.525 0.000 2.545 80 I HA 0.363 4.537 4.170 0.007 0.000 0.292 80 I C -0.686 175.208 176.117 -0.372 0.000 1.040 80 I CA -0.644 60.470 61.300 -0.309 0.000 1.068 80 I CB 2.048 39.924 38.000 -0.207 0.000 1.251 80 I HN 0.413 nan 8.210 nan 0.000 0.424 81 I N 4.850 125.343 120.570 -0.129 0.000 2.420 81 I HA 0.341 4.515 4.170 0.007 0.000 0.282 81 I C 1.000 177.095 176.117 -0.037 0.000 1.019 81 I CA -0.263 61.006 61.300 -0.052 0.000 1.130 81 I CB 1.998 40.023 38.000 0.041 0.000 1.262 81 I HN 0.749 nan 8.210 nan 0.000 0.454 82 A N 5.945 128.740 122.820 -0.043 0.000 2.015 82 A HA 0.026 4.350 4.320 0.007 0.000 0.219 82 A C 1.279 178.852 177.584 -0.019 0.000 1.163 82 A CA 1.118 53.135 52.037 -0.032 0.000 0.646 82 A CB 0.040 19.020 19.000 -0.034 0.000 0.806 82 A HN 0.711 nan 8.150 nan 0.000 0.448 83 R N 0.017 120.511 120.500 -0.009 0.000 2.631 83 R HA 0.394 4.739 4.340 0.007 0.000 0.289 83 R C -1.000 175.306 176.300 0.009 0.000 1.303 83 R CA -0.309 55.786 56.100 -0.007 0.000 0.989 83 R CB 1.362 31.654 30.300 -0.014 0.000 1.208 83 R HN 0.223 nan 8.270 nan 0.000 0.461 84 V N 0.752 120.676 119.914 0.015 0.000 2.811 84 V HA 0.249 4.374 4.120 0.007 0.000 0.302 84 V C 0.671 176.794 176.094 0.047 0.000 1.063 84 V CA -0.516 61.811 62.300 0.045 0.000 1.088 84 V CB 0.863 32.712 31.823 0.044 0.000 0.982 84 V HN 0.689 nan 8.190 nan 0.000 0.485 85 H N 3.105 122.178 119.070 0.005 0.000 2.871 85 H HA 0.033 4.593 4.556 0.006 0.000 0.355 85 H C 1.666 176.995 175.328 0.002 0.000 1.092 85 H CA 0.912 56.962 56.048 0.003 0.000 1.420 85 H CB 1.651 31.415 29.762 0.003 0.000 1.400 85 H HN 1.125 nan 8.280 nan 0.000 0.604 86 S N 3.401 118.917 115.700 -0.306 0.000 2.407 86 S HA -0.182 4.292 4.470 0.007 0.000 0.235 86 S C 1.502 176.161 174.600 0.097 0.000 1.036 86 S CA 1.359 59.506 58.200 -0.088 0.000 1.013 86 S CB -0.012 63.098 63.200 -0.151 0.000 0.820 86 S HN 0.681 nan 8.310 nan 0.000 0.476 87 E N 1.022 121.425 120.200 0.338 0.000 2.110 87 E HA -0.037 4.317 4.350 0.007 0.000 0.193 87 E C 2.265 178.930 176.600 0.109 0.000 0.988 87 E CA 1.121 57.642 56.400 0.202 0.000 0.804 87 E CB -0.544 29.248 29.700 0.154 0.000 0.745 87 E HN 0.540 nan 8.360 nan 0.000 0.458 88 V N 2.081 122.067 119.914 0.120 0.000 2.759 88 V HA -0.178 3.946 4.120 0.007 0.000 0.256 88 V C 2.107 178.227 176.094 0.043 0.000 1.080 88 V CA 1.229 63.568 62.300 0.066 0.000 1.101 88 V CB -0.423 31.441 31.823 0.068 0.000 0.698 88 V HN 0.151 nan 8.190 nan 0.000 0.477 89 E N 0.816 121.041 120.200 0.041 0.000 2.219 89 E HA -0.215 4.139 4.350 0.007 0.000 0.198 89 E C 1.943 178.555 176.600 0.020 0.000 0.998 89 E CA 1.115 57.529 56.400 0.023 0.000 0.818 89 E CB -0.466 29.242 29.700 0.015 0.000 0.741 89 E HN 0.647 nan 8.360 nan 0.000 0.477 90 N N 0.986 119.701 118.700 0.025 0.000 2.364 90 N HA -0.139 4.605 4.740 0.007 0.000 0.183 90 N C 2.001 177.519 175.510 0.014 0.000 1.022 90 N CA 1.057 54.119 53.050 0.019 0.000 0.883 90 N CB -0.238 38.262 38.487 0.021 0.000 0.965 90 N HN 0.471 nan 8.380 nan 0.000 0.438 91 I N -3.260 117.318 120.570 0.014 0.000 4.018 91 I HA 0.241 4.415 4.170 0.007 0.000 0.337 91 I C -0.220 175.901 176.117 0.007 0.000 1.327 91 I CA -0.122 61.183 61.300 0.009 0.000 1.100 91 I CB 0.126 38.130 38.000 0.007 0.000 1.025 91 I HN -0.199 nan 8.210 nan 0.000 0.396 92 L N 4.338 125.566 121.223 0.008 0.000 2.292 92 L HA 0.496 4.840 4.340 0.007 0.000 0.284 92 L C -2.134 174.737 176.870 0.002 0.000 1.065 92 L CA -1.910 52.933 54.840 0.004 0.000 0.806 92 L CB 0.718 42.781 42.059 0.006 0.000 1.175 92 L HN -0.046 nan 8.230 nan 0.000 0.431 93 P HA 0.099 nan 4.420 nan 0.000 0.271 93 P C -0.570 176.728 177.300 -0.003 0.000 1.216 93 P CA -0.371 62.727 63.100 -0.004 0.000 0.771 93 P CB 1.252 32.945 31.700 -0.011 0.000 0.864 94 K N 1.644 122.044 120.400 -0.001 0.000 2.243 94 K HA 0.290 4.614 4.320 0.007 0.000 0.201 94 K C 0.800 177.398 176.600 -0.003 0.000 1.051 94 K CA 0.861 57.148 56.287 -0.001 0.000 0.970 94 K CB 0.086 32.587 32.500 0.001 0.000 0.755 94 K HN 0.641 nan 8.250 nan 0.000 0.465 95 A N 0.496 123.314 122.820 -0.003 0.000 2.594 95 A HA 0.561 4.886 4.320 0.007 0.000 0.296 95 A C -2.885 174.697 177.584 -0.005 0.000 1.061 95 A CA -1.390 50.645 52.037 -0.004 0.000 0.689 95 A CB 0.843 19.843 19.000 0.000 0.000 1.280 95 A HN -0.126 nan 8.150 nan 0.000 0.406 96 P HA 0.516 nan 4.420 nan 0.000 0.279 96 P C -1.109 176.194 177.300 0.005 0.000 1.276 96 P CA -0.334 62.760 63.100 -0.010 0.000 0.801 96 P CB 0.456 32.143 31.700 -0.023 0.000 1.127 97 Q N -0.235 119.574 119.800 0.015 0.000 2.322 97 Q HA 0.792 5.136 4.340 0.007 0.000 0.265 97 Q C -1.190 174.840 176.000 0.050 0.000 0.985 97 Q CA -1.019 54.805 55.803 0.034 0.000 0.849 97 Q CB 1.875 30.640 28.738 0.045 0.000 1.274 97 Q HN 0.440 nan 8.270 nan 0.000 0.449 98 A N 0.000 122.847 122.820 0.045 0.000 2.254 98 A HA 0.000 4.324 4.320 0.007 0.000 0.244 98 A CA 0.000 52.070 52.037 0.055 0.000 0.836 98 A CB 0.000 19.023 19.000 0.038 0.000 0.831 98 A HN 0.000 nan 8.150 nan 0.000 0.486