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 1rlg_1_A DATA FIRST_RESID 7 DATA SEQUENCE VPEDMQNEAL SLLEKVRESG KVKKGTNETT KAVERGLAKL VYIAEDVDPP DATA SEQUENCE EIVAHLPLLC EEKNVPYIYV KSKNDLGRAV GIEVPCASAA IINEGELRKE DATA SEQUENCE LGSLVEKIKG LQK 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.091 176.094 -0.004 0.000 1.182 7 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 7 V CB 0.000 31.840 31.823 0.029 0.000 1.184 8 P HA 0.455 nan 4.420 nan 0.000 0.272 8 P C -0.060 177.241 177.300 0.002 0.000 1.230 8 P CA -0.085 63.011 63.100 -0.006 0.000 0.788 8 P CB 0.730 32.423 31.700 -0.012 0.000 0.949 9 E N 0.026 120.228 120.200 0.004 0.000 2.364 9 E HA -0.090 4.260 4.350 -0.000 0.000 0.196 9 E C 1.269 177.875 176.600 0.010 0.000 0.990 9 E CA 0.496 56.903 56.400 0.011 0.000 0.886 9 E CB -0.127 29.579 29.700 0.010 0.000 0.866 9 E HN 0.544 nan 8.360 nan 0.000 0.493 10 D N 0.590 120.993 120.400 0.005 0.000 2.137 10 D HA -0.172 4.468 4.640 -0.000 0.000 0.202 10 D C 1.908 178.210 176.300 0.004 0.000 0.970 10 D CA 0.719 54.722 54.000 0.004 0.000 0.837 10 D CB -0.319 40.481 40.800 0.001 0.000 0.981 10 D HN 0.185 nan 8.370 nan 0.000 0.475 11 M N 0.221 119.820 119.600 -0.002 0.000 2.394 11 M HA -0.123 4.357 4.480 -0.000 0.000 0.264 11 M C 2.375 178.673 176.300 -0.004 0.000 1.073 11 M CA 0.973 56.268 55.300 -0.009 0.000 1.111 11 M CB 0.031 32.617 32.600 -0.023 0.000 1.401 11 M HN 0.014 nan 8.290 nan 0.000 0.448 12 Q N 0.274 120.079 119.800 0.007 0.000 2.083 12 Q HA -0.174 4.166 4.340 -0.000 0.000 0.198 12 Q C 1.278 177.306 176.000 0.046 0.000 0.969 12 Q CA 1.660 57.478 55.803 0.025 0.000 0.838 12 Q CB -0.016 28.742 28.738 0.033 0.000 0.900 12 Q HN 0.557 nan 8.270 nan 0.000 0.436 13 N N 0.882 119.603 118.700 0.036 0.000 2.223 13 N HA -0.191 4.549 4.740 -0.000 0.000 0.185 13 N C 1.514 177.051 175.510 0.045 0.000 1.016 13 N CA 1.296 54.369 53.050 0.040 0.000 0.863 13 N CB -0.235 38.267 38.487 0.026 0.000 0.983 13 N HN 0.465 nan 8.380 nan 0.000 0.429 14 E N 1.294 121.515 120.200 0.036 0.000 2.017 14 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 14 E C 1.935 178.574 176.600 0.065 0.000 0.997 14 E CA 1.222 57.643 56.400 0.035 0.000 0.804 14 E CB -0.073 29.638 29.700 0.017 0.000 0.757 14 E HN 0.256 nan 8.360 nan 0.000 0.448 15 A N 1.393 124.259 122.820 0.076 0.000 1.884 15 A HA -0.237 4.082 4.320 -0.000 0.000 0.219 15 A C 2.306 180.073 177.584 0.304 0.000 1.197 15 A CA 1.906 54.040 52.037 0.161 0.000 0.637 15 A CB -1.057 17.978 19.000 0.058 0.000 0.827 15 A HN 0.377 nan 8.150 nan 0.000 0.450 16 L N -0.319 121.042 121.223 0.230 0.000 2.043 16 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 16 L C 2.906 179.812 176.870 0.061 0.000 1.075 16 L CA 1.585 56.504 54.840 0.131 0.000 0.752 16 L CB -0.617 41.492 42.059 0.084 0.000 0.891 16 L HN 0.388 nan 8.230 nan 0.000 0.432 17 S N 0.195 115.933 115.700 0.062 0.000 2.351 17 S HA -0.217 4.253 4.470 -0.000 0.000 0.220 17 S C 1.855 176.477 174.600 0.036 0.000 1.035 17 S CA 1.515 59.737 58.200 0.036 0.000 1.031 17 S CB -0.538 62.682 63.200 0.033 0.000 0.928 17 S HN 0.258 nan 8.310 nan 0.000 0.433 18 L N 1.853 123.114 121.223 0.064 0.000 1.990 18 L HA -0.112 4.227 4.340 -0.000 0.000 0.213 18 L C 2.180 179.078 176.870 0.047 0.000 1.072 18 L CA 1.630 56.510 54.840 0.066 0.000 0.755 18 L CB -0.946 41.175 42.059 0.103 0.000 0.889 18 L HN 0.299 nan 8.230 nan 0.000 0.432 19 L N 0.044 121.295 121.223 0.045 0.000 2.013 19 L HA -0.270 4.070 4.340 -0.000 0.000 0.212 19 L C 2.554 179.368 176.870 -0.095 0.000 1.073 19 L CA 2.409 57.187 54.840 -0.103 0.000 0.753 19 L CB -1.058 40.753 42.059 -0.413 0.000 0.890 19 L HN 0.621 nan 8.230 nan 0.000 0.432 20 E N -0.861 119.300 120.200 -0.065 0.000 2.204 20 E HA -0.289 4.061 4.350 -0.000 0.000 0.195 20 E C 2.183 178.765 176.600 -0.030 0.000 0.990 20 E CA 1.419 57.789 56.400 -0.049 0.000 0.821 20 E CB -0.053 29.628 29.700 -0.031 0.000 0.750 20 E HN 0.589 nan 8.360 nan 0.000 0.477 21 K N -0.239 120.151 120.400 -0.017 0.000 2.202 21 K HA -0.005 4.314 4.320 -0.000 0.000 0.201 21 K C 2.010 178.605 176.600 -0.009 0.000 1.051 21 K CA 0.602 56.884 56.287 -0.008 0.000 0.977 21 K CB 0.210 32.710 32.500 0.001 0.000 0.792 21 K HN -0.013 nan 8.250 nan 0.000 0.469 22 V N 3.667 123.577 119.914 -0.007 0.000 2.313 22 V HA -0.350 3.770 4.120 -0.000 0.000 0.253 22 V C 2.485 178.572 176.094 -0.013 0.000 1.070 22 V CA 2.490 64.788 62.300 -0.003 0.000 1.057 22 V CB -0.747 31.077 31.823 0.001 0.000 0.653 22 V HN 0.495 nan 8.190 nan 0.000 0.450 23 R N 0.009 120.493 120.500 -0.026 0.000 2.148 23 R HA -0.125 4.215 4.340 -0.000 0.000 0.227 23 R C 1.809 178.099 176.300 -0.017 0.000 1.103 23 R CA 1.383 57.468 56.100 -0.026 0.000 0.983 23 R CB -0.487 29.789 30.300 -0.039 0.000 0.874 23 R HN 0.435 nan 8.270 nan 0.000 0.451 24 E N 1.529 121.721 120.200 -0.014 0.000 2.106 24 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 24 E C 2.010 178.607 176.600 -0.006 0.000 0.984 24 E CA 1.851 58.245 56.400 -0.009 0.000 0.806 24 E CB 0.047 29.743 29.700 -0.007 0.000 0.750 24 E HN 0.592 nan 8.360 nan 0.000 0.458 25 S N -0.468 115.229 115.700 -0.004 0.000 2.655 25 S HA 0.231 4.700 4.470 -0.000 0.000 0.231 25 S C 1.474 176.073 174.600 -0.001 0.000 1.044 25 S CA 0.257 58.456 58.200 -0.002 0.000 0.910 25 S CB -0.405 62.796 63.200 0.001 0.000 0.833 25 S HN 0.201 nan 8.310 nan 0.000 0.581 26 G N 1.361 110.161 108.800 -0.000 0.000 2.546 26 G HA2 0.521 4.481 3.960 -0.000 0.000 0.239 26 G HA3 0.521 4.481 3.960 -0.000 0.000 0.239 26 G C -0.781 174.117 174.900 -0.002 0.000 1.476 26 G CA -0.668 44.432 45.100 0.001 0.000 1.064 26 G HN 0.534 nan 8.290 nan 0.000 0.561 27 K N -1.288 119.112 120.400 -0.001 0.000 2.427 27 K HA 0.586 4.906 4.320 -0.000 0.000 0.252 27 K C -1.512 175.084 176.600 -0.006 0.000 0.931 27 K CA -0.560 55.724 56.287 -0.004 0.000 0.793 27 K CB 2.301 34.800 32.500 -0.001 0.000 1.211 27 K HN 0.233 nan 8.250 nan 0.000 0.426 28 V N 3.152 123.057 119.914 -0.016 0.000 2.823 28 V HA 0.497 4.617 4.120 -0.000 0.000 0.312 28 V C -0.900 175.181 176.094 -0.021 0.000 1.072 28 V CA -1.079 61.206 62.300 -0.025 0.000 0.937 28 V CB 1.969 33.758 31.823 -0.057 0.000 1.013 28 V HN 0.657 nan 8.190 nan 0.000 0.430 29 K N 3.131 123.521 120.400 -0.016 0.000 2.274 29 K HA 0.540 4.860 4.320 -0.000 0.000 0.262 29 K C -0.783 175.807 176.600 -0.016 0.000 0.961 29 K CA -0.596 55.685 56.287 -0.009 0.000 0.833 29 K CB 2.099 34.602 32.500 0.004 0.000 1.102 29 K HN 0.804 nan 8.250 nan 0.000 0.436 30 K N 0.331 120.722 120.400 -0.016 0.000 2.244 30 K HA 0.762 5.082 4.320 -0.000 0.000 0.260 30 K C -0.040 176.560 176.600 -0.001 0.000 0.951 30 K CA -1.089 55.188 56.287 -0.017 0.000 0.826 30 K CB 1.584 34.068 32.500 -0.027 0.000 1.108 30 K HN 0.609 nan 8.250 nan 0.000 0.433 31 G N 1.381 110.185 108.800 0.007 0.000 3.069 31 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.686 31 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.686 31 G C 0.333 175.252 174.900 0.032 0.000 1.161 31 G CA -0.456 44.656 45.100 0.019 0.000 0.804 31 G HN 0.478 nan 8.290 nan 0.000 0.608 32 T N 1.848 116.430 114.554 0.047 0.000 2.685 32 T HA -0.229 4.121 4.350 -0.000 0.000 0.268 32 T C 2.379 177.128 174.700 0.081 0.000 1.034 32 T CA 2.433 64.579 62.100 0.075 0.000 1.149 32 T CB -0.285 68.650 68.868 0.111 0.000 0.860 32 T HN 0.615 nan 8.240 nan 0.000 0.449 33 N N 0.836 119.569 118.700 0.054 0.000 2.025 33 N HA -0.100 4.640 4.740 -0.000 0.000 0.194 33 N C 1.948 177.481 175.510 0.038 0.000 1.044 33 N CA 1.448 54.523 53.050 0.041 0.000 0.851 33 N CB -0.175 38.325 38.487 0.021 0.000 1.036 33 N HN 0.554 nan 8.380 nan 0.000 0.422 34 E N -0.680 119.537 120.200 0.028 0.000 2.152 34 E HA -0.076 4.274 4.350 -0.000 0.000 0.192 34 E C 1.638 178.253 176.600 0.026 0.000 0.983 34 E CA 1.038 57.451 56.400 0.022 0.000 0.818 34 E CB -0.121 29.587 29.700 0.013 0.000 0.758 34 E HN 0.348 nan 8.360 nan 0.000 0.467 35 T N 0.803 115.376 114.554 0.031 0.000 2.708 35 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 35 T C 2.053 176.770 174.700 0.028 0.000 1.037 35 T CA 1.714 63.830 62.100 0.027 0.000 1.146 35 T CB -0.341 68.542 68.868 0.025 0.000 0.865 35 T HN 0.175 nan 8.240 nan 0.000 0.435 36 T N 2.228 116.816 114.554 0.058 0.000 2.652 36 T HA -0.089 4.261 4.350 -0.000 0.000 0.267 36 T C 1.927 176.660 174.700 0.054 0.000 1.039 36 T CA 1.159 63.310 62.100 0.085 0.000 1.153 36 T CB -0.264 68.736 68.868 0.221 0.000 0.863 36 T HN 0.426 nan 8.240 nan 0.000 0.428 37 K N 1.205 121.633 120.400 0.046 0.000 2.442 37 K HA 0.070 4.390 4.320 -0.000 0.000 0.199 37 K C 2.388 179.000 176.600 0.020 0.000 1.044 37 K CA 0.810 57.114 56.287 0.029 0.000 0.941 37 K CB -0.161 32.352 32.500 0.022 0.000 0.759 37 K HN 0.306 nan 8.250 nan 0.000 0.472 38 A N 1.088 123.919 122.820 0.020 0.000 1.874 38 A HA -0.083 4.236 4.320 -0.000 0.000 0.214 38 A C 2.370 179.961 177.584 0.011 0.000 1.189 38 A CA 1.259 53.304 52.037 0.015 0.000 0.615 38 A CB -0.597 18.413 19.000 0.016 0.000 0.830 38 A HN 0.172 nan 8.150 nan 0.000 0.443 39 V N -1.460 118.458 119.914 0.006 0.000 2.453 39 V HA -0.181 3.938 4.120 -0.000 0.000 0.247 39 V C 1.747 177.841 176.094 0.001 0.000 1.048 39 V CA 2.244 64.542 62.300 -0.003 0.000 1.049 39 V CB -1.145 30.664 31.823 -0.023 0.000 0.672 39 V HN 0.600 nan 8.190 nan 0.000 0.457 40 E N 0.582 120.787 120.200 0.008 0.000 2.265 40 E HA -0.117 4.233 4.350 -0.000 0.000 0.196 40 E C 1.874 178.479 176.600 0.008 0.000 0.996 40 E CA 1.050 57.456 56.400 0.010 0.000 0.832 40 E CB -0.171 29.539 29.700 0.018 0.000 0.756 40 E HN 0.604 nan 8.360 nan 0.000 0.491 41 R N -0.221 120.284 120.500 0.008 0.000 2.552 41 R HA 0.129 4.469 4.340 -0.000 0.000 0.314 41 R C 0.619 176.923 176.300 0.006 0.000 1.041 41 R CA 0.276 56.380 56.100 0.007 0.000 1.076 41 R CB 0.739 31.043 30.300 0.007 0.000 1.290 41 R HN 0.157 nan 8.270 nan 0.000 0.563 42 G N 1.382 110.185 108.800 0.005 0.000 2.296 42 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.282 42 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.282 42 G C 0.451 175.355 174.900 0.007 0.000 1.014 42 G CA 0.343 45.446 45.100 0.005 0.000 0.812 42 G HN 0.378 nan 8.290 nan 0.000 0.508 43 L N -0.668 120.560 121.223 0.008 0.000 2.808 43 L HA 0.474 4.814 4.340 -0.000 0.000 0.246 43 L C 1.553 178.432 176.870 0.014 0.000 1.153 43 L CA 0.267 55.113 54.840 0.010 0.000 0.956 43 L CB 0.429 42.494 42.059 0.010 0.000 1.270 43 L HN 0.383 nan 8.230 nan 0.000 0.528 44 A N 0.418 123.247 122.820 0.014 0.000 2.415 44 A HA 0.302 4.622 4.320 -0.000 0.000 0.309 44 A C 0.936 178.534 177.584 0.024 0.000 1.356 44 A CA -0.402 51.647 52.037 0.021 0.000 0.998 44 A CB 0.310 19.319 19.000 0.016 0.000 1.145 44 A HN -0.006 nan 8.150 nan 0.000 0.545 45 K N 1.130 121.549 120.400 0.031 0.000 1.973 45 K HA 0.026 4.346 4.320 -0.000 0.000 0.210 45 K C 0.405 177.024 176.600 0.031 0.000 1.045 45 K CA 1.171 57.475 56.287 0.029 0.000 0.937 45 K CB -0.538 31.983 32.500 0.034 0.000 0.721 45 K HN 0.602 nan 8.250 nan 0.000 0.438 46 L N -0.201 121.055 121.223 0.056 0.000 2.409 46 L HA 0.421 4.761 4.340 -0.000 0.000 0.262 46 L C -1.478 175.452 176.870 0.100 0.000 0.992 46 L CA -0.841 54.026 54.840 0.044 0.000 0.817 46 L CB 2.428 44.505 42.059 0.029 0.000 1.350 46 L HN -0.181 nan 8.230 nan 0.000 0.411 47 V N 4.294 124.232 119.914 0.039 0.000 2.540 47 V HA 0.498 4.617 4.120 -0.000 0.000 0.302 47 V C -1.125 174.989 176.094 0.034 0.000 1.035 47 V CA -0.495 61.862 62.300 0.095 0.000 0.873 47 V CB 1.627 33.471 31.823 0.035 0.000 0.992 47 V HN 0.610 nan 8.190 nan 0.000 0.428 48 Y N 4.583 124.860 120.300 -0.037 0.000 2.360 48 Y HA 0.722 5.272 4.550 -0.000 0.000 0.337 48 Y C 0.142 176.009 175.900 -0.056 0.000 1.039 48 Y CA -1.010 57.064 58.100 -0.043 0.000 1.109 48 Y CB 1.584 40.033 38.460 -0.019 0.000 1.201 48 Y HN 0.407 nan 8.280 nan 0.000 0.458 49 I N 2.393 122.993 120.570 0.050 0.000 2.533 49 I HA 0.632 4.802 4.170 -0.000 0.000 0.290 49 I C -0.494 175.718 176.117 0.158 0.000 1.056 49 I CA -1.198 60.119 61.300 0.028 0.000 1.057 49 I CB 1.951 39.829 38.000 -0.203 0.000 1.240 49 I HN 0.669 nan 8.210 nan 0.000 0.423 50 A N 4.515 127.434 122.820 0.165 0.000 2.316 50 A HA 0.414 4.734 4.320 -0.000 0.000 0.284 50 A C 0.664 178.375 177.584 0.211 0.000 1.115 50 A CA -0.276 51.862 52.037 0.169 0.000 0.812 50 A CB 0.504 19.570 19.000 0.110 0.000 1.064 50 A HN 0.888 nan 8.150 nan 0.000 0.489 51 E N 0.599 120.900 120.200 0.169 0.000 2.190 51 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 51 E C -0.274 176.361 176.600 0.058 0.000 0.978 51 E CA 0.619 57.080 56.400 0.102 0.000 0.839 51 E CB 0.088 29.806 29.700 0.030 0.000 0.787 51 E HN 0.848 nan 8.360 nan 0.000 0.473 52 D N 1.821 122.255 120.400 0.058 0.000 2.845 52 D HA 0.038 4.678 4.640 -0.000 0.000 0.235 52 D C -0.076 176.252 176.300 0.045 0.000 1.158 52 D CA -0.044 53.980 54.000 0.041 0.000 0.990 52 D CB 0.040 40.861 40.800 0.034 0.000 1.094 52 D HN -0.189 nan 8.370 nan 0.000 0.486 53 V N 1.333 121.278 119.914 0.051 0.000 2.713 53 V HA 0.047 4.167 4.120 -0.000 0.000 0.307 53 V C 1.887 178.004 176.094 0.038 0.000 1.052 53 V CA -0.717 61.614 62.300 0.051 0.000 0.967 53 V CB 1.851 33.715 31.823 0.069 0.000 1.019 53 V HN 0.357 nan 8.190 nan 0.000 0.459 54 D N 2.153 122.574 120.400 0.034 0.000 2.116 54 D HA -0.140 4.500 4.640 -0.000 0.000 0.193 54 D C -1.272 175.041 176.300 0.022 0.000 0.998 54 D CA 0.827 54.843 54.000 0.026 0.000 0.836 54 D CB -1.437 39.377 40.800 0.023 0.000 0.951 54 D HN 0.588 nan 8.370 nan 0.000 0.449 55 P HA -0.188 nan 4.420 nan 0.000 0.254 55 P C -2.308 175.018 177.300 0.043 0.000 1.084 55 P CA 1.008 64.127 63.100 0.031 0.000 0.759 55 P CB -0.013 31.703 31.700 0.027 0.000 0.630 56 P HA -0.230 nan 4.420 nan 0.000 0.291 56 P C 0.975 178.315 177.300 0.067 0.000 0.854 56 P CA 2.104 65.239 63.100 0.057 0.000 0.885 56 P CB -1.632 30.091 31.700 0.039 0.000 0.949 57 E N -0.139 120.091 120.200 0.050 0.000 2.455 57 E HA -0.089 4.261 4.350 -0.000 0.000 0.202 57 E C 1.624 178.257 176.600 0.055 0.000 1.045 57 E CA 1.520 57.948 56.400 0.047 0.000 0.872 57 E CB -0.850 28.865 29.700 0.025 0.000 0.792 57 E HN 0.357 nan 8.360 nan 0.000 0.542 58 I N -0.550 120.060 120.570 0.066 0.000 3.030 58 I HA 0.042 4.212 4.170 -0.000 0.000 0.270 58 I C 1.511 177.716 176.117 0.146 0.000 1.211 58 I CA 0.342 61.686 61.300 0.073 0.000 1.479 58 I CB 0.832 38.865 38.000 0.056 0.000 1.105 58 I HN 0.151 nan 8.210 nan 0.000 0.447 59 V N -0.501 119.511 119.914 0.163 0.000 3.382 59 V HA 0.412 4.532 4.120 -0.000 0.000 0.296 59 V C 2.028 178.200 176.094 0.130 0.000 1.529 59 V CA 0.762 63.164 62.300 0.171 0.000 1.048 59 V CB 0.345 32.231 31.823 0.105 0.000 0.878 59 V HN 0.301 nan 8.190 nan 0.000 0.442 60 A N 0.614 123.533 122.820 0.166 0.000 1.978 60 A HA -0.258 4.062 4.320 -0.000 0.000 0.220 60 A C 1.947 179.580 177.584 0.082 0.000 1.170 60 A CA 2.189 54.295 52.037 0.115 0.000 0.636 60 A CB -0.727 18.333 19.000 0.101 0.000 0.810 60 A HN 0.906 nan 8.150 nan 0.000 0.448 61 H N -0.405 118.660 119.070 -0.007 0.000 2.457 61 H HA 0.019 4.575 4.556 -0.000 0.000 0.294 61 H C 1.815 177.107 175.328 -0.062 0.000 1.064 61 H CA 1.254 57.285 56.048 -0.028 0.000 1.330 61 H CB -0.960 28.788 29.762 -0.022 0.000 1.395 61 H HN 0.442 nan 8.280 nan 0.000 0.541 62 L N 0.813 121.562 121.223 -0.791 0.000 1.971 62 L HA -0.125 4.214 4.340 -0.000 0.000 0.215 62 L C -0.125 176.476 176.870 -0.447 0.000 1.072 62 L CA 1.708 56.182 54.840 -0.611 0.000 0.758 62 L CB -1.713 40.053 42.059 -0.487 0.000 0.889 62 L HN 0.304 nan 8.230 nan 0.000 0.433 63 P HA -0.277 nan 4.420 nan 0.000 0.218 63 P C 1.908 178.881 177.300 -0.545 0.000 1.165 63 P CA 1.737 64.474 63.100 -0.605 0.000 0.922 63 P CB 0.009 31.593 31.700 -0.194 0.000 0.794 64 L N -1.190 119.871 121.223 -0.269 0.000 1.955 64 L HA -0.205 4.135 4.340 -0.000 0.000 0.213 64 L C 2.440 179.207 176.870 -0.172 0.000 1.072 64 L CA 1.595 56.334 54.840 -0.167 0.000 0.755 64 L CB -1.026 40.988 42.059 -0.075 0.000 0.888 64 L HN -0.071 nan 8.230 nan 0.000 0.432 65 L N -0.655 120.475 121.223 -0.155 0.000 2.103 65 L HA -0.391 3.949 4.340 -0.000 0.000 0.215 65 L C 2.588 179.380 176.870 -0.129 0.000 1.080 65 L CA 1.902 56.673 54.840 -0.114 0.000 0.764 65 L CB -0.273 41.729 42.059 -0.095 0.000 0.890 65 L HN 0.587 nan 8.230 nan 0.000 0.435 66 C N 0.078 119.247 119.300 -0.218 0.000 2.489 66 C HA -0.133 4.327 4.460 -0.000 0.000 0.279 66 C C 2.527 177.465 174.990 -0.086 0.000 1.266 66 C CA 0.900 59.819 59.018 -0.165 0.000 1.707 66 C CB -0.935 26.652 27.740 -0.255 0.000 2.059 66 C HN 0.639 nan 8.230 nan 0.000 0.481 67 E N 2.063 122.190 120.200 -0.120 0.000 2.265 67 E HA -0.261 4.088 4.350 -0.000 0.000 0.196 67 E C 1.616 178.210 176.600 -0.010 0.000 0.996 67 E CA 1.595 57.992 56.400 -0.004 0.000 0.832 67 E CB -0.554 29.159 29.700 0.021 0.000 0.756 67 E HN 0.882 nan 8.360 nan 0.000 0.491 68 E N 0.683 120.862 120.200 -0.035 0.000 2.447 68 E HA 0.030 4.380 4.350 -0.000 0.000 0.195 68 E C 1.571 178.163 176.600 -0.014 0.000 1.028 68 E CA -0.019 56.369 56.400 -0.019 0.000 0.876 68 E CB 0.213 29.899 29.700 -0.023 0.000 0.885 68 E HN -0.061 nan 8.360 nan 0.000 0.500 69 K N 1.045 121.433 120.400 -0.019 0.000 2.358 69 K HA 0.147 4.467 4.320 -0.000 0.000 0.197 69 K C -0.366 176.233 176.600 -0.002 0.000 1.025 69 K CA 0.042 56.323 56.287 -0.011 0.000 1.104 69 K CB 0.001 32.491 32.500 -0.017 0.000 0.855 69 K HN 0.263 nan 8.250 nan 0.000 0.531 70 N N 0.379 119.081 118.700 0.004 0.000 2.754 70 N HA -0.174 4.566 4.740 -0.000 0.000 0.248 70 N C -0.712 174.809 175.510 0.018 0.000 1.093 70 N CA 0.353 53.411 53.050 0.014 0.000 0.699 70 N CB -1.101 37.392 38.487 0.009 0.000 1.016 70 N HN -0.028 nan 8.380 nan 0.000 0.552 71 V N 0.296 120.224 119.914 0.023 0.000 2.540 71 V HA 0.558 4.678 4.120 -0.000 0.000 0.302 71 V C -2.285 173.852 176.094 0.071 0.000 1.035 71 V CA -1.889 60.428 62.300 0.029 0.000 0.873 71 V CB 1.844 33.674 31.823 0.012 0.000 0.992 71 V HN -0.131 nan 8.190 nan 0.000 0.428 72 P HA 0.299 nan 4.420 nan 0.000 0.271 72 P C -1.796 175.546 177.300 0.070 0.000 1.216 72 P CA 0.336 63.464 63.100 0.046 0.000 0.771 72 P CB 0.065 31.744 31.700 -0.035 0.000 0.864 73 Y N 2.178 122.384 120.300 -0.158 0.000 2.425 73 Y HA 0.802 5.352 4.550 -0.000 0.000 0.344 73 Y C -1.243 174.486 175.900 -0.285 0.000 0.969 73 Y CA -1.974 55.985 58.100 -0.235 0.000 1.052 73 Y CB 0.975 39.278 38.460 -0.261 0.000 1.215 73 Y HN 0.176 nan 8.280 nan 0.000 0.451 74 I N 3.446 123.810 120.570 -0.345 0.000 2.509 74 I HA 0.502 4.672 4.170 -0.000 0.000 0.293 74 I C -1.865 174.087 176.117 -0.276 0.000 1.020 74 I CA -1.503 59.575 61.300 -0.370 0.000 1.088 74 I CB 1.160 38.901 38.000 -0.432 0.000 1.267 74 I HN 0.644 nan 8.210 nan 0.000 0.430 75 Y N 5.641 125.890 120.300 -0.085 0.000 2.313 75 Y HA 0.613 5.163 4.550 -0.000 0.000 0.332 75 Y C -0.056 175.845 175.900 0.000 0.000 1.071 75 Y CA -0.242 57.855 58.100 -0.006 0.000 1.169 75 Y CB 1.505 39.966 38.460 0.002 0.000 1.192 75 Y HN 0.284 nan 8.280 nan 0.000 0.487 76 V N 4.555 124.604 119.914 0.225 0.000 2.769 76 V HA 0.282 4.402 4.120 -0.000 0.000 0.312 76 V C 0.676 176.848 176.094 0.131 0.000 1.061 76 V CA -1.289 61.102 62.300 0.153 0.000 0.931 76 V CB 2.007 33.926 31.823 0.160 0.000 1.010 76 V HN 0.709 nan 8.190 nan 0.000 0.433 77 K N 1.149 121.601 120.400 0.087 0.000 1.971 77 K HA -0.070 4.250 4.320 -0.000 0.000 0.221 77 K C 1.034 177.670 176.600 0.060 0.000 1.050 77 K CA 1.516 57.840 56.287 0.060 0.000 0.967 77 K CB -0.242 32.284 32.500 0.042 0.000 0.733 77 K HN 0.639 nan 8.250 nan 0.000 0.445 78 S N 0.456 116.189 115.700 0.055 0.000 2.509 78 S HA 0.175 4.645 4.470 -0.000 0.000 0.297 78 S C 0.872 175.504 174.600 0.054 0.000 1.118 78 S CA -0.685 57.544 58.200 0.048 0.000 1.074 78 S CB 1.496 64.717 63.200 0.034 0.000 1.038 78 S HN 0.299 nan 8.310 nan 0.000 0.498 79 K N 3.454 123.884 120.400 0.050 0.000 2.288 79 K HA -0.007 4.313 4.320 -0.000 0.000 0.201 79 K C 1.046 177.664 176.600 0.031 0.000 1.048 79 K CA 0.974 57.290 56.287 0.047 0.000 0.956 79 K CB -0.259 32.268 32.500 0.045 0.000 0.746 79 K HN 0.445 nan 8.250 nan 0.000 0.461 80 N N 1.833 120.549 118.700 0.026 0.000 2.142 80 N HA -0.135 4.605 4.740 -0.000 0.000 0.186 80 N C 1.002 176.521 175.510 0.014 0.000 1.023 80 N CA 1.558 54.618 53.050 0.017 0.000 0.852 80 N CB -0.259 38.237 38.487 0.016 0.000 0.998 80 N HN 0.304 nan 8.380 nan 0.000 0.424 81 D N 1.123 121.536 120.400 0.022 0.000 2.097 81 D HA -0.098 4.542 4.640 -0.000 0.000 0.195 81 D C 1.987 178.294 176.300 0.012 0.000 0.989 81 D CA 0.359 54.371 54.000 0.020 0.000 0.827 81 D CB -0.437 40.383 40.800 0.033 0.000 0.966 81 D HN 0.094 nan 8.370 nan 0.000 0.456 82 L N 0.634 121.870 121.223 0.021 0.000 2.265 82 L HA 0.059 4.399 4.340 -0.000 0.000 0.215 82 L C 1.922 178.774 176.870 -0.029 0.000 1.117 82 L CA 1.455 56.293 54.840 -0.003 0.000 0.782 82 L CB -0.705 41.373 42.059 0.031 0.000 0.914 82 L HN 0.036 nan 8.230 nan 0.000 0.441 83 G N 0.126 108.920 108.800 -0.010 0.000 2.424 83 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.214 83 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.214 83 G C 1.547 176.434 174.900 -0.022 0.000 1.202 83 G CA 0.552 45.644 45.100 -0.014 0.000 0.793 83 G HN 0.554 nan 8.290 nan 0.000 0.534 84 R N 0.578 121.069 120.500 -0.015 0.000 2.237 84 R HA 0.299 4.639 4.340 -0.000 0.000 0.219 84 R C 2.467 178.750 176.300 -0.028 0.000 1.080 84 R CA 1.173 57.263 56.100 -0.017 0.000 0.995 84 R CB -0.389 29.907 30.300 -0.008 0.000 0.875 84 R HN 0.263 nan 8.270 nan 0.000 0.462 85 A N 1.486 124.281 122.820 -0.041 0.000 1.897 85 A HA 0.003 4.323 4.320 -0.000 0.000 0.215 85 A C 2.195 179.730 177.584 -0.082 0.000 1.181 85 A CA 1.066 53.064 52.037 -0.064 0.000 0.620 85 A CB -0.246 18.698 19.000 -0.095 0.000 0.821 85 A HN 0.160 nan 8.150 nan 0.000 0.443 86 V N -0.202 119.661 119.914 -0.086 0.000 3.444 86 V HA 0.159 4.279 4.120 -0.000 0.000 0.271 86 V C 1.715 177.778 176.094 -0.052 0.000 1.188 86 V CA 0.906 63.157 62.300 -0.082 0.000 1.168 86 V CB -1.346 30.430 31.823 -0.079 0.000 0.810 86 V HN 1.083 nan 8.190 nan 0.000 0.500 87 G N 0.797 109.572 108.800 -0.040 0.000 2.221 87 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.265 87 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.265 87 G C -0.010 174.877 174.900 -0.022 0.000 1.041 87 G CA 0.660 45.743 45.100 -0.028 0.000 0.807 87 G HN 0.527 nan 8.290 nan 0.000 0.502 88 I N -0.865 119.692 120.570 -0.022 0.000 2.822 88 I HA 0.533 4.703 4.170 -0.000 0.000 0.312 88 I C 1.450 177.560 176.117 -0.011 0.000 1.011 88 I CA -0.645 60.645 61.300 -0.016 0.000 1.105 88 I CB 1.073 39.062 38.000 -0.017 0.000 1.291 88 I HN 0.356 nan 8.210 nan 0.000 0.474 89 E N 3.021 123.217 120.200 -0.007 0.000 2.216 89 E HA 0.085 4.435 4.350 -0.000 0.000 0.192 89 E C -0.153 176.446 176.600 -0.002 0.000 0.973 89 E CA 0.127 56.524 56.400 -0.004 0.000 0.851 89 E CB 0.171 29.869 29.700 -0.003 0.000 0.804 89 E HN 0.329 nan 8.360 nan 0.000 0.477 90 V N 4.024 123.937 119.914 -0.001 0.000 2.644 90 V HA 0.230 4.350 4.120 -0.000 0.000 0.295 90 V C -2.051 174.045 176.094 0.003 0.000 1.053 90 V CA -2.134 60.167 62.300 0.002 0.000 0.987 90 V CB 1.279 33.103 31.823 0.003 0.000 1.006 90 V HN 0.180 nan 8.190 nan 0.000 0.472 91 P HA 0.026 nan 4.420 nan 0.000 0.266 91 P C -0.627 176.680 177.300 0.012 0.000 1.195 91 P CA 0.020 63.126 63.100 0.010 0.000 0.768 91 P CB 0.645 32.354 31.700 0.015 0.000 0.838 92 C N 2.808 122.115 119.300 0.012 0.000 2.351 92 C HA 0.623 5.083 4.460 -0.000 0.000 0.326 92 C C 1.643 176.651 174.990 0.030 0.000 1.272 92 C CA 0.024 59.050 59.018 0.014 0.000 1.650 92 C CB 0.001 27.740 27.740 -0.002 0.000 2.257 92 C HN 0.718 nan 8.230 nan 0.000 0.505 93 A N 3.676 126.519 122.820 0.038 0.000 2.132 93 A HA 0.432 4.752 4.320 -0.000 0.000 0.213 93 A C 0.840 178.462 177.584 0.062 0.000 1.154 93 A CA 0.959 53.028 52.037 0.054 0.000 0.753 93 A CB -0.085 18.949 19.000 0.056 0.000 0.826 93 A HN 1.252 nan 8.150 nan 0.000 0.469 94 S N -2.396 113.334 115.700 0.050 0.000 2.558 94 S HA 0.610 5.080 4.470 -0.000 0.000 0.277 94 S C -1.231 173.392 174.600 0.039 0.000 1.143 94 S CA 0.191 58.422 58.200 0.052 0.000 0.865 94 S CB 0.986 64.208 63.200 0.038 0.000 1.102 94 S HN 1.548 nan 8.310 nan 0.000 0.454 95 A N 1.791 124.647 122.820 0.060 0.000 2.572 95 A HA 0.994 5.313 4.320 -0.000 0.000 0.295 95 A C -0.858 176.780 177.584 0.090 0.000 1.072 95 A CA -0.223 51.830 52.037 0.026 0.000 0.691 95 A CB 1.411 20.365 19.000 -0.076 0.000 1.291 95 A HN 1.962 nan 8.150 nan 0.000 0.404 96 A N 1.191 124.045 122.820 0.056 0.000 2.381 96 A HA 0.648 4.968 4.320 -0.000 0.000 0.299 96 A C -0.654 176.965 177.584 0.058 0.000 1.049 96 A CA -0.280 51.811 52.037 0.090 0.000 0.715 96 A CB 0.700 19.732 19.000 0.054 0.000 1.222 96 A HN 1.778 nan 8.150 nan 0.000 0.428 97 I N 4.877 125.504 120.570 0.096 0.000 2.352 97 I HA 0.387 4.557 4.170 -0.000 0.000 0.290 97 I C 0.637 176.782 176.117 0.048 0.000 1.036 97 I CA -0.731 60.605 61.300 0.060 0.000 1.336 97 I CB 0.717 38.775 38.000 0.097 0.000 1.407 97 I HN 0.754 nan 8.210 nan 0.000 0.497 98 I N 4.115 124.701 120.570 0.027 0.000 3.645 98 I HA 0.295 4.465 4.170 -0.000 0.000 0.300 98 I C 0.242 176.369 176.117 0.018 0.000 1.260 98 I CA 0.085 61.398 61.300 0.021 0.000 1.365 98 I CB 0.013 38.022 38.000 0.014 0.000 1.077 98 I HN 0.559 nan 8.210 nan 0.000 0.439 99 N N 2.037 120.747 118.700 0.017 0.000 2.558 99 N HA 0.090 4.830 4.740 -0.000 0.000 0.285 99 N C 0.143 175.662 175.510 0.016 0.000 1.112 99 N CA -0.106 52.952 53.050 0.014 0.000 0.857 99 N CB 1.625 40.117 38.487 0.008 0.000 1.376 99 N HN 0.091 nan 8.380 nan 0.000 0.526 100 E N 2.569 122.780 120.200 0.019 0.000 2.160 100 E HA 0.047 4.397 4.350 -0.000 0.000 0.195 100 E C 1.461 178.070 176.600 0.016 0.000 0.991 100 E CA 1.133 57.546 56.400 0.022 0.000 0.810 100 E CB -0.305 29.407 29.700 0.020 0.000 0.742 100 E HN 0.872 nan 8.360 nan 0.000 0.466 101 G N 1.107 109.913 108.800 0.011 0.000 2.527 101 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.268 101 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.268 101 G C 0.198 175.102 174.900 0.007 0.000 1.175 101 G CA 0.182 45.286 45.100 0.008 0.000 0.962 101 G HN 0.331 nan 8.290 nan 0.000 0.560 102 E N 0.657 120.861 120.200 0.006 0.000 2.359 102 E HA 0.288 4.638 4.350 -0.000 0.000 0.187 102 E C 1.055 177.660 176.600 0.007 0.000 1.081 102 E CA -0.148 56.255 56.400 0.006 0.000 0.929 102 E CB 0.104 29.807 29.700 0.004 0.000 1.086 102 E HN 0.257 nan 8.360 nan 0.000 0.462 103 L N -0.090 121.140 121.223 0.010 0.000 2.920 103 L HA 0.158 4.498 4.340 -0.000 0.000 0.257 103 L C 1.804 178.682 176.870 0.014 0.000 1.150 103 L CA 0.396 55.244 54.840 0.013 0.000 0.959 103 L CB -0.241 41.829 42.059 0.018 0.000 1.321 103 L HN 0.109 nan 8.230 nan 0.000 0.555 104 R N 2.535 123.042 120.500 0.012 0.000 2.248 104 R HA -0.308 4.032 4.340 -0.000 0.000 0.236 104 R C 1.942 178.247 176.300 0.009 0.000 1.111 104 R CA 2.509 58.616 56.100 0.011 0.000 0.894 104 R CB -1.236 29.069 30.300 0.009 0.000 0.905 104 R HN 0.396 nan 8.270 nan 0.000 0.426 105 K N 0.836 121.240 120.400 0.007 0.000 2.020 105 K HA -0.214 4.106 4.320 -0.000 0.000 0.212 105 K C 2.012 178.615 176.600 0.005 0.000 1.050 105 K CA 2.134 58.424 56.287 0.004 0.000 0.929 105 K CB -0.500 32.002 32.500 0.004 0.000 0.714 105 K HN 0.511 nan 8.250 nan 0.000 0.443 106 E N 0.873 121.077 120.200 0.007 0.000 2.331 106 E HA -0.145 4.205 4.350 -0.000 0.000 0.199 106 E C 2.000 178.606 176.600 0.010 0.000 1.008 106 E CA 1.046 57.451 56.400 0.008 0.000 0.843 106 E CB -0.155 29.551 29.700 0.011 0.000 0.761 106 E HN 0.461 nan 8.360 nan 0.000 0.507 107 L N -0.715 120.515 121.223 0.012 0.000 2.286 107 L HA 0.196 4.536 4.340 -0.000 0.000 0.203 107 L C 2.271 179.142 176.870 0.002 0.000 1.068 107 L CA 0.950 55.798 54.840 0.013 0.000 0.811 107 L CB -0.286 41.787 42.059 0.024 0.000 0.989 107 L HN 0.098 nan 8.230 nan 0.000 0.467 108 G N 0.081 108.882 108.800 0.001 0.000 2.485 108 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.221 108 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.221 108 G C 1.628 176.522 174.900 -0.010 0.000 1.115 108 G CA 1.127 46.225 45.100 -0.004 0.000 0.751 108 G HN 0.595 nan 8.290 nan 0.000 0.567 109 S N 0.240 115.935 115.700 -0.008 0.000 2.387 109 S HA -0.003 4.467 4.470 -0.000 0.000 0.226 109 S C 2.209 176.797 174.600 -0.020 0.000 1.026 109 S CA 1.138 59.331 58.200 -0.012 0.000 0.972 109 S CB -0.313 62.883 63.200 -0.007 0.000 0.814 109 S HN 0.215 nan 8.310 nan 0.000 0.477 110 L N 2.192 123.403 121.223 -0.021 0.000 2.141 110 L HA 0.114 4.454 4.340 -0.000 0.000 0.209 110 L C 2.321 179.159 176.870 -0.054 0.000 1.094 110 L CA 1.164 55.982 54.840 -0.036 0.000 0.763 110 L CB -0.763 41.277 42.059 -0.033 0.000 0.908 110 L HN 0.226 nan 8.230 nan 0.000 0.437 111 V N -0.220 119.667 119.914 -0.045 0.000 2.343 111 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 111 V C 2.562 178.627 176.094 -0.050 0.000 1.051 111 V CA 2.064 64.334 62.300 -0.051 0.000 1.036 111 V CB -0.753 31.051 31.823 -0.031 0.000 0.654 111 V HN 0.601 nan 8.190 nan 0.000 0.451 112 E N -0.106 120.072 120.200 -0.037 0.000 2.107 112 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 112 E C 2.204 178.780 176.600 -0.040 0.000 0.982 112 E CA 0.648 57.029 56.400 -0.033 0.000 0.809 112 E CB 0.054 29.741 29.700 -0.023 0.000 0.756 112 E HN 0.346 nan 8.360 nan 0.000 0.459 113 K N 0.511 120.886 120.400 -0.042 0.000 2.147 113 K HA -0.113 4.207 4.320 -0.000 0.000 0.205 113 K C 2.033 178.597 176.600 -0.060 0.000 1.049 113 K CA 0.914 57.174 56.287 -0.044 0.000 0.936 113 K CB -0.143 32.333 32.500 -0.041 0.000 0.722 113 K HN 0.358 nan 8.250 nan 0.000 0.446 114 I N 0.468 120.990 120.570 -0.081 0.000 2.339 114 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 114 I C 2.028 178.084 176.117 -0.101 0.000 1.096 114 I CA 0.839 62.071 61.300 -0.113 0.000 1.408 114 I CB -0.172 37.730 38.000 -0.163 0.000 1.092 114 I HN 0.037 nan 8.210 nan 0.000 0.423 115 K N 1.016 121.368 120.400 -0.080 0.000 2.209 115 K HA -0.073 4.247 4.320 -0.000 0.000 0.204 115 K C 1.775 178.349 176.600 -0.043 0.000 1.048 115 K CA 1.302 57.554 56.287 -0.058 0.000 0.940 115 K CB -0.296 32.180 32.500 -0.040 0.000 0.729 115 K HN 0.401 nan 8.250 nan 0.000 0.451 116 G N 0.574 109.349 108.800 -0.042 0.000 3.181 116 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.219 116 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.219 116 G C 0.884 175.765 174.900 -0.033 0.000 1.182 116 G CA -0.144 44.937 45.100 -0.031 0.000 0.791 116 G HN 0.088 nan 8.290 nan 0.000 0.537 117 L N -0.993 120.204 121.223 -0.044 0.000 2.693 117 L HA 0.410 4.750 4.340 -0.000 0.000 0.235 117 L C 1.878 178.726 176.870 -0.038 0.000 1.127 117 L CA 0.639 55.453 54.840 -0.043 0.000 0.914 117 L CB 0.407 42.431 42.059 -0.058 0.000 1.193 117 L HN 0.188 nan 8.230 nan 0.000 0.502 118 Q N -1.315 118.465 119.800 -0.034 0.000 2.245 118 Q HA 0.149 4.489 4.340 -0.000 0.000 0.250 118 Q C 0.327 176.321 176.000 -0.010 0.000 0.830 118 Q CA -0.269 55.522 55.803 -0.021 0.000 0.950 118 Q CB 0.986 29.711 28.738 -0.022 0.000 1.124 118 Q HN 0.289 nan 8.270 nan 0.000 0.502 119 K N 0.000 120.393 120.400 -0.012 0.000 2.780 119 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 119 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 119 K CB 0.000 32.494 32.500 -0.009 0.000 1.064 119 K HN 0.000 nan 8.250 nan 0.000 0.543