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 1ox9_1_E DATA FIRST_RESID 4 DATA SEQUENCE SQLTPRRPYL LRAFYEWLLD NQLTPHLVVD VTLPGVQVPM EYARDGQIVL DATA SEQUENCE NIAPRAVGNL ELANDEVRFN ARFGGIPRQV SVPLAAVLAI YARENGAGTM DATA SEQUENCE FEPEAAYD 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 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.583 174.600 -0.028 0.000 1.055 4 S CA 0.000 58.187 58.200 -0.023 0.000 1.107 4 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 5 Q N 1.853 121.636 119.800 -0.028 0.000 2.644 5 Q HA 0.726 5.066 4.340 -0.000 0.000 0.245 5 Q C -0.095 175.882 176.000 -0.037 0.000 1.064 5 Q CA -0.286 55.496 55.803 -0.034 0.000 0.860 5 Q CB 0.925 29.647 28.738 -0.027 0.000 1.145 5 Q HN 0.402 nan 8.270 nan 0.000 0.515 6 L N -0.675 120.520 121.223 -0.047 0.000 2.541 6 L HA 0.585 4.925 4.340 -0.000 0.000 0.189 6 L C 0.794 177.631 176.870 -0.055 0.000 1.374 6 L CA -0.154 54.657 54.840 -0.048 0.000 2.938 6 L CB -0.392 41.633 42.059 -0.057 0.000 2.789 6 L HN 0.421 nan 8.230 nan 0.000 1.068 7 T N -3.004 111.511 114.554 -0.065 0.000 2.916 7 T HA 0.669 5.019 4.350 -0.000 0.000 0.305 7 T C -2.824 171.822 174.700 -0.090 0.000 1.119 7 T CA -1.789 60.273 62.100 -0.064 0.000 1.008 7 T CB 1.362 70.230 68.868 -0.000 0.000 1.129 7 T HN 0.018 nan 8.240 nan 0.000 0.480 8 P HA 0.259 nan 4.420 nan 0.000 0.266 8 P C 0.205 177.521 177.300 0.027 0.000 1.186 8 P CA -0.384 62.593 63.100 -0.205 0.000 0.767 8 P CB 0.506 31.862 31.700 -0.574 0.000 0.820 9 R N 1.337 121.872 120.500 0.059 0.000 2.223 9 R HA 0.128 4.468 4.340 -0.000 0.000 0.198 9 R C 2.168 178.631 176.300 0.272 0.000 0.984 9 R CA 0.210 56.395 56.100 0.142 0.000 1.018 9 R CB -0.392 29.959 30.300 0.084 0.000 0.945 9 R HN 0.360 nan 8.270 nan 0.000 0.479 10 R N 1.660 122.296 120.500 0.225 0.000 2.133 10 R HA -0.135 4.205 4.340 -0.000 0.000 0.245 10 R C -0.728 175.606 176.300 0.057 0.000 1.137 10 R CA 2.162 58.349 56.100 0.144 0.000 0.947 10 R CB -1.133 29.243 30.300 0.127 0.000 0.865 10 R HN 0.147 nan 8.270 nan 0.000 0.437 11 P HA -0.183 nan 4.420 nan 0.000 0.218 11 P C 0.720 177.987 177.300 -0.054 0.000 1.148 11 P CA 1.579 64.653 63.100 -0.044 0.000 0.822 11 P CB -0.224 31.431 31.700 -0.075 0.000 0.784 12 Y N -0.241 120.107 120.300 0.080 0.000 2.314 12 Y HA -0.031 4.519 4.550 -0.000 0.000 0.293 12 Y C 2.731 178.737 175.900 0.178 0.000 1.129 12 Y CA 0.775 58.941 58.100 0.108 0.000 1.201 12 Y CB -1.217 37.296 38.460 0.088 0.000 0.999 12 Y HN -0.185 nan 8.280 nan 0.000 0.541 13 L N -1.230 120.222 121.223 0.382 0.000 2.072 13 L HA -0.183 4.157 4.340 -0.000 0.000 0.205 13 L C 2.302 179.528 176.870 0.592 0.000 1.079 13 L CA 0.638 55.781 54.840 0.505 0.000 0.752 13 L CB -0.619 41.773 42.059 0.555 0.000 0.906 13 L HN 0.234 nan 8.230 nan 0.000 0.436 14 L N 0.254 121.706 121.223 0.381 0.000 1.970 14 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 14 L C 2.806 179.886 176.870 0.350 0.000 1.071 14 L CA 1.835 56.877 54.840 0.336 0.000 0.751 14 L CB -0.503 41.569 42.059 0.022 0.000 0.889 14 L HN 0.086 nan 8.230 nan 0.000 0.432 15 R N -0.599 120.032 120.500 0.217 0.000 2.103 15 R HA -0.212 4.128 4.340 -0.000 0.000 0.242 15 R C 2.179 178.666 176.300 0.312 0.000 1.142 15 R CA 1.361 57.593 56.100 0.221 0.000 0.960 15 R CB -0.816 29.546 30.300 0.102 0.000 0.858 15 R HN 0.597 nan 8.270 nan 0.000 0.439 16 A N 1.240 124.252 122.820 0.320 0.000 1.842 16 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 16 A C 1.969 179.731 177.584 0.297 0.000 1.206 16 A CA 1.619 53.813 52.037 0.261 0.000 0.630 16 A CB -0.950 18.190 19.000 0.234 0.000 0.839 16 A HN 0.223 nan 8.150 nan 0.000 0.447 17 F N -1.672 118.443 119.950 0.275 0.000 2.126 17 F HA -0.180 4.347 4.527 -0.000 0.000 0.299 17 F C 2.226 178.258 175.800 0.388 0.000 1.096 17 F CA 1.545 59.765 58.000 0.367 0.000 1.255 17 F CB -1.063 38.138 39.000 0.335 0.000 0.997 17 F HN 0.446 nan 8.300 nan 0.000 0.479 18 Y N 1.326 121.859 120.300 0.387 0.000 2.040 18 Y HA -0.322 4.228 4.550 -0.000 0.000 0.275 18 Y C 2.440 178.444 175.900 0.173 0.000 1.171 18 Y CA 2.126 60.360 58.100 0.224 0.000 1.123 18 Y CB -0.860 37.690 38.460 0.150 0.000 0.963 18 Y HN 0.010 nan 8.280 nan 0.000 0.493 19 E N -0.307 119.978 120.200 0.142 0.000 2.048 19 E HA -0.282 4.068 4.350 -0.000 0.000 0.202 19 E C 1.904 178.525 176.600 0.035 0.000 1.021 19 E CA 1.929 58.334 56.400 0.008 0.000 0.825 19 E CB -1.124 28.646 29.700 0.116 0.000 0.756 19 E HN 0.680 nan 8.360 nan 0.000 0.454 20 W N 1.019 122.283 121.300 -0.059 0.000 2.301 20 W HA -0.249 4.411 4.660 -0.000 0.000 0.325 20 W C 1.930 178.407 176.519 -0.070 0.000 1.250 20 W CA 2.134 59.428 57.345 -0.085 0.000 1.261 20 W CB -0.782 28.587 29.460 -0.152 0.000 1.157 20 W HN 0.104 nan 8.180 nan 0.000 0.473 21 L N 0.013 121.175 121.223 -0.102 0.000 2.013 21 L HA -0.299 4.041 4.340 -0.000 0.000 0.212 21 L C 2.658 179.331 176.870 -0.328 0.000 1.073 21 L CA 1.659 56.295 54.840 -0.340 0.000 0.753 21 L CB -1.197 40.819 42.059 -0.072 0.000 0.890 21 L HN 0.108 nan 8.230 nan 0.000 0.432 22 L N -0.448 120.603 121.223 -0.287 0.000 2.083 22 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 22 L C 1.682 178.415 176.870 -0.230 0.000 1.083 22 L CA 0.989 55.657 54.840 -0.288 0.000 0.752 22 L CB -0.445 41.377 42.059 -0.394 0.000 0.899 22 L HN 0.296 nan 8.230 nan 0.000 0.433 23 D N -0.642 119.629 120.400 -0.215 0.000 2.363 23 D HA -0.064 4.576 4.640 -0.000 0.000 0.226 23 D C 1.186 177.357 176.300 -0.216 0.000 1.020 23 D CA 0.528 54.428 54.000 -0.167 0.000 0.892 23 D CB -0.069 40.675 40.800 -0.094 0.000 0.900 23 D HN 0.273 nan 8.370 nan 0.000 0.531 24 N N 0.378 118.888 118.700 -0.316 0.000 2.187 24 N HA -0.018 4.722 4.740 -0.000 0.000 0.212 24 N C -0.251 175.114 175.510 -0.242 0.000 1.152 24 N CA 0.071 52.920 53.050 -0.335 0.000 0.872 24 N CB 0.789 38.925 38.487 -0.585 0.000 1.025 24 N HN -0.154 nan 8.380 nan 0.000 0.514 25 Q N 0.290 119.967 119.800 -0.204 0.000 2.478 25 Q HA -0.103 4.237 4.340 -0.000 0.000 0.286 25 Q C -1.277 174.633 176.000 -0.150 0.000 1.299 25 Q CA 0.662 56.373 55.803 -0.153 0.000 0.826 25 Q CB -1.716 26.952 28.738 -0.117 0.000 1.199 25 Q HN 0.416 nan 8.270 nan 0.000 0.451 26 L N -1.200 119.915 121.223 -0.179 0.000 2.319 26 L HA 0.651 4.991 4.340 -0.000 0.000 0.267 26 L C 0.455 177.253 176.870 -0.120 0.000 1.011 26 L CA -1.054 53.694 54.840 -0.152 0.000 0.818 26 L CB 1.975 43.922 42.059 -0.187 0.000 1.316 26 L HN -0.119 nan 8.230 nan 0.000 0.432 27 T N 3.139 117.638 114.554 -0.092 0.000 2.747 27 T HA 0.278 4.628 4.350 -0.000 0.000 0.301 27 T C -2.428 172.260 174.700 -0.020 0.000 0.952 27 T CA -1.020 61.059 62.100 -0.035 0.000 0.983 27 T CB 0.563 69.438 68.868 0.011 0.000 0.930 27 T HN 0.309 nan 8.240 nan 0.000 0.494 28 P HA 0.346 nan 4.420 nan 0.000 0.279 28 P C -0.906 176.504 177.300 0.183 0.000 1.239 28 P CA -0.468 62.676 63.100 0.075 0.000 0.789 28 P CB 0.893 32.712 31.700 0.198 0.000 0.933 29 H N 0.645 119.494 119.070 -0.369 0.000 2.747 29 H HA 0.576 5.132 4.556 -0.000 0.000 0.371 29 H C -0.555 174.628 175.328 -0.242 0.000 1.161 29 H CA -0.721 55.087 56.048 -0.400 0.000 1.167 29 H CB 1.247 30.588 29.762 -0.700 0.000 1.732 29 H HN 0.222 nan 8.280 nan 0.000 0.544 30 L N 1.774 123.004 121.223 0.012 0.000 2.334 30 L HA 0.537 4.877 4.340 -0.000 0.000 0.273 30 L C -0.907 176.072 176.870 0.182 0.000 1.013 30 L CA -0.664 54.242 54.840 0.109 0.000 0.816 30 L CB 1.791 43.895 42.059 0.074 0.000 1.278 30 L HN 0.428 nan 8.230 nan 0.000 0.431 31 V N 4.703 124.754 119.914 0.229 0.000 2.378 31 V HA 0.505 4.625 4.120 -0.000 0.000 0.288 31 V C -0.501 175.684 176.094 0.152 0.000 1.016 31 V CA -0.691 61.738 62.300 0.216 0.000 0.840 31 V CB 1.701 33.670 31.823 0.244 0.000 0.994 31 V HN 0.448 nan 8.190 nan 0.000 0.431 32 V N 3.494 123.480 119.914 0.120 0.000 2.513 32 V HA 0.355 4.475 4.120 -0.000 0.000 0.299 32 V C -0.151 175.981 176.094 0.064 0.000 1.035 32 V CA -0.596 61.752 62.300 0.080 0.000 0.889 32 V CB 2.143 34.008 31.823 0.070 0.000 0.988 32 V HN 0.967 nan 8.190 nan 0.000 0.440 33 D N 3.412 123.837 120.400 0.040 0.000 2.483 33 D HA 0.114 4.754 4.640 -0.000 0.000 0.220 33 D C 1.139 177.451 176.300 0.019 0.000 1.173 33 D CA -0.273 53.746 54.000 0.031 0.000 0.964 33 D CB 1.032 41.845 40.800 0.022 0.000 1.046 33 D HN 0.415 nan 8.370 nan 0.000 0.517 34 V N 1.464 121.395 119.914 0.028 0.000 3.284 34 V HA -0.155 3.965 4.120 -0.000 0.000 0.273 34 V C 1.627 177.725 176.094 0.008 0.000 1.178 34 V CA 1.585 63.896 62.300 0.018 0.000 1.177 34 V CB -1.108 30.733 31.823 0.030 0.000 0.793 34 V HN 0.426 nan 8.190 nan 0.000 0.536 35 T N 1.074 115.633 114.554 0.009 0.000 2.857 35 T HA 0.196 4.546 4.350 -0.000 0.000 0.266 35 T C 0.887 175.586 174.700 -0.002 0.000 1.048 35 T CA 0.805 62.908 62.100 0.005 0.000 1.139 35 T CB -0.328 68.546 68.868 0.009 0.000 0.874 35 T HN 0.474 nan 8.240 nan 0.000 0.455 36 L N 2.694 123.912 121.223 -0.008 0.000 2.473 36 L HA 0.226 4.566 4.340 -0.000 0.000 0.268 36 L C -1.836 175.022 176.870 -0.020 0.000 1.215 36 L CA -1.807 53.024 54.840 -0.015 0.000 0.823 36 L CB -0.264 41.780 42.059 -0.026 0.000 1.099 36 L HN 0.058 nan 8.230 nan 0.000 0.483 37 P HA 0.146 nan 4.420 nan 0.000 0.279 37 P C 0.463 177.745 177.300 -0.030 0.000 1.239 37 P CA 0.206 63.293 63.100 -0.021 0.000 0.789 37 P CB 1.496 33.187 31.700 -0.014 0.000 0.933 38 G N 1.309 110.088 108.800 -0.034 0.000 2.195 38 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.224 38 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.224 38 G C -0.078 174.789 174.900 -0.055 0.000 0.990 38 G CA -0.164 44.910 45.100 -0.043 0.000 0.639 38 G HN 0.520 nan 8.290 nan 0.000 0.514 39 V N 1.261 121.144 119.914 -0.052 0.000 2.521 39 V HA 0.425 4.545 4.120 -0.000 0.000 0.286 39 V C 0.612 176.664 176.094 -0.069 0.000 1.034 39 V CA 0.549 62.814 62.300 -0.058 0.000 1.045 39 V CB 1.503 33.302 31.823 -0.041 0.000 0.974 39 V HN 0.407 nan 8.190 nan 0.000 0.480 40 Q N 3.791 123.535 119.800 -0.094 0.000 2.523 40 Q HA 0.616 4.956 4.340 -0.000 0.000 0.251 40 Q C -1.101 174.809 176.000 -0.150 0.000 1.033 40 Q CA -0.282 55.450 55.803 -0.118 0.000 0.746 40 Q CB 1.747 30.406 28.738 -0.132 0.000 1.189 40 Q HN 0.805 nan 8.270 nan 0.000 0.508 41 V N -0.177 119.656 119.914 -0.135 0.000 3.178 41 V HA 0.598 4.718 4.120 -0.000 0.000 0.302 41 V C -2.799 173.170 176.094 -0.209 0.000 1.262 41 V CA -2.616 59.582 62.300 -0.171 0.000 1.030 41 V CB 1.678 33.469 31.823 -0.053 0.000 1.074 41 V HN 0.428 nan 8.190 nan 0.000 0.438 42 P HA 0.202 nan 4.420 nan 0.000 0.252 42 P C 1.243 178.545 177.300 0.003 0.000 1.635 42 P CA -0.030 62.876 63.100 -0.323 0.000 1.206 42 P CB 0.023 31.227 31.700 -0.825 0.000 1.911 43 M N 0.894 120.497 119.600 0.006 0.000 2.195 43 M HA -0.257 4.223 4.480 -0.000 0.000 0.254 43 M C 1.407 177.771 176.300 0.107 0.000 1.083 43 M CA 1.975 57.309 55.300 0.057 0.000 1.069 43 M CB -1.196 31.414 32.600 0.016 0.000 1.364 43 M HN 0.257 nan 8.290 nan 0.000 0.403 44 E N -0.410 119.860 120.200 0.117 0.000 2.136 44 E HA -0.230 4.120 4.350 -0.000 0.000 0.202 44 E C 1.714 178.321 176.600 0.013 0.000 1.019 44 E CA 1.845 58.267 56.400 0.037 0.000 0.819 44 E CB -0.810 28.879 29.700 -0.020 0.000 0.739 44 E HN 0.585 nan 8.360 nan 0.000 0.458 45 Y N 0.529 120.861 120.300 0.053 0.000 2.497 45 Y HA 0.132 4.682 4.550 -0.000 0.000 0.292 45 Y C 1.176 177.125 175.900 0.082 0.000 1.137 45 Y CA 0.255 58.414 58.100 0.098 0.000 1.285 45 Y CB -0.694 37.883 38.460 0.194 0.000 0.991 45 Y HN -0.038 nan 8.280 nan 0.000 0.556 46 A N 2.166 125.105 122.820 0.199 0.000 2.466 46 A HA 0.458 4.778 4.320 -0.000 0.000 0.238 46 A C 0.362 177.997 177.584 0.085 0.000 1.074 46 A CA -0.310 51.804 52.037 0.129 0.000 0.774 46 A CB 0.144 19.198 19.000 0.091 0.000 1.015 46 A HN 0.313 nan 8.150 nan 0.000 0.498 47 R N 1.711 122.256 120.500 0.076 0.000 2.508 47 R HA 0.340 4.679 4.340 -0.000 0.000 0.283 47 R C -1.191 175.137 176.300 0.047 0.000 1.120 47 R CA -0.449 55.683 56.100 0.053 0.000 0.958 47 R CB 0.224 30.557 30.300 0.054 0.000 1.215 47 R HN 0.803 nan 8.270 nan 0.000 0.427 48 D N 1.913 122.333 120.400 0.034 0.000 2.723 48 D HA -0.168 4.472 4.640 -0.000 0.000 0.236 48 D C 0.696 177.016 176.300 0.033 0.000 1.138 48 D CA 2.049 56.067 54.000 0.029 0.000 0.676 48 D CB -0.738 40.078 40.800 0.027 0.000 1.069 48 D HN 1.167 nan 8.370 nan 0.000 0.430 49 G N 0.031 108.852 108.800 0.035 0.000 2.168 49 G HA2 -0.336 3.623 3.960 -0.000 0.000 0.257 49 G HA3 -0.336 3.623 3.960 -0.000 0.000 0.257 49 G C 0.200 175.127 174.900 0.045 0.000 0.997 49 G CA 1.132 46.253 45.100 0.035 0.000 0.708 49 G HN 0.533 nan 8.290 nan 0.000 0.520 50 Q N -1.416 118.419 119.800 0.059 0.000 2.456 50 Q HA 0.788 5.127 4.340 -0.000 0.000 0.283 50 Q C -1.147 174.912 176.000 0.098 0.000 1.084 50 Q CA -1.011 54.836 55.803 0.073 0.000 0.801 50 Q CB 2.557 31.338 28.738 0.072 0.000 1.434 50 Q HN 0.432 nan 8.270 nan 0.000 0.419 51 I N 0.344 120.983 120.570 0.114 0.000 2.722 51 I HA 0.461 4.631 4.170 -0.000 0.000 0.295 51 I C -1.727 174.480 176.117 0.151 0.000 1.161 51 I CA -0.724 60.661 61.300 0.143 0.000 1.032 51 I CB 2.231 40.321 38.000 0.149 0.000 1.244 51 I HN 0.408 nan 8.210 nan 0.000 0.421 52 V N 7.424 127.433 119.914 0.158 0.000 2.581 52 V HA 0.592 4.712 4.120 -0.000 0.000 0.303 52 V C -0.568 175.560 176.094 0.056 0.000 1.041 52 V CA -0.609 61.784 62.300 0.155 0.000 0.907 52 V CB 1.701 33.659 31.823 0.225 0.000 0.994 52 V HN 0.542 nan 8.190 nan 0.000 0.442 53 L N 3.499 124.706 121.223 -0.026 0.000 2.441 53 L HA 0.454 4.794 4.340 -0.000 0.000 0.270 53 L C -0.315 176.312 176.870 -0.405 0.000 0.973 53 L CA -0.553 54.197 54.840 -0.150 0.000 0.842 53 L CB 1.911 44.007 42.059 0.062 0.000 1.239 53 L HN 0.591 nan 8.230 nan 0.000 0.406 54 N N 4.402 122.697 118.700 -0.675 0.000 2.406 54 N HA 0.112 4.852 4.740 -0.000 0.000 0.269 54 N C 0.598 175.803 175.510 -0.507 0.000 1.210 54 N CA -0.167 52.350 53.050 -0.890 0.000 0.966 54 N CB 0.445 38.443 38.487 -0.815 0.000 1.293 54 N HN 0.647 nan 8.380 nan 0.000 0.491 55 I N 0.157 120.486 120.570 -0.402 0.000 3.749 55 I HA 0.339 4.509 4.170 -0.000 0.000 0.314 55 I C 0.670 176.694 176.117 -0.154 0.000 1.278 55 I CA -0.725 60.313 61.300 -0.437 0.000 1.158 55 I CB -0.368 37.354 38.000 -0.463 0.000 1.018 55 I HN 0.266 nan 8.210 nan 0.000 0.435 56 A N 2.365 125.136 122.820 -0.080 0.000 2.477 56 A HA 0.291 4.610 4.320 -0.000 0.000 0.246 56 A C -1.075 176.495 177.584 -0.023 0.000 1.078 56 A CA -0.869 51.176 52.037 0.014 0.000 0.770 56 A CB -0.113 18.881 19.000 -0.011 0.000 1.011 56 A HN 0.149 nan 8.150 nan 0.000 0.494 57 P HA -0.266 nan 4.420 nan 0.000 0.222 57 P C 1.622 178.906 177.300 -0.026 0.000 1.157 57 P CA 1.909 65.015 63.100 0.010 0.000 0.905 57 P CB 0.022 31.729 31.700 0.013 0.000 0.792 58 R N -0.622 119.857 120.500 -0.035 0.000 2.249 58 R HA -0.080 4.260 4.340 -0.000 0.000 0.230 58 R C 1.224 177.492 176.300 -0.053 0.000 1.121 58 R CA 1.477 57.554 56.100 -0.039 0.000 0.997 58 R CB -0.368 29.910 30.300 -0.037 0.000 0.867 58 R HN 0.137 nan 8.270 nan 0.000 0.465 59 A N 0.010 122.780 122.820 -0.083 0.000 2.589 59 A HA 0.293 4.613 4.320 -0.000 0.000 0.283 59 A C -0.290 177.215 177.584 -0.132 0.000 1.187 59 A CA -0.356 51.614 52.037 -0.113 0.000 0.957 59 A CB 0.808 19.715 19.000 -0.155 0.000 1.175 59 A HN 0.125 nan 8.150 nan 0.000 0.532 60 V N -1.336 118.516 119.914 -0.105 0.000 3.181 60 V HA 0.876 4.996 4.120 -0.000 0.000 0.308 60 V C -0.544 175.546 176.094 -0.007 0.000 1.214 60 V CA 0.075 62.324 62.300 -0.086 0.000 1.053 60 V CB 2.252 33.921 31.823 -0.256 0.000 1.069 60 V HN 0.608 nan 8.190 nan 0.000 0.441 61 G N 1.228 110.065 108.800 0.060 0.000 2.617 61 G HA2 0.515 4.475 3.960 -0.000 0.000 0.306 61 G HA3 0.515 4.475 3.960 -0.000 0.000 0.306 61 G C -0.525 174.427 174.900 0.087 0.000 1.360 61 G CA -0.399 44.738 45.100 0.061 0.000 0.983 61 G HN 1.101 nan 8.290 nan 0.000 0.496 62 N N -0.100 118.635 118.700 0.058 0.000 2.727 62 N HA -0.145 4.595 4.740 -0.000 0.000 0.249 62 N C 0.210 175.768 175.510 0.079 0.000 1.048 62 N CA 0.344 53.428 53.050 0.056 0.000 0.714 62 N CB -0.576 37.939 38.487 0.046 0.000 0.959 62 N HN 0.541 nan 8.380 nan 0.000 0.544 63 L N 1.520 122.787 121.223 0.072 0.000 2.433 63 L HA 0.074 4.414 4.340 -0.000 0.000 0.275 63 L C 0.647 177.531 176.870 0.022 0.000 1.128 63 L CA 0.602 55.483 54.840 0.070 0.000 0.875 63 L CB 0.054 42.082 42.059 -0.052 0.000 1.171 63 L HN 0.275 nan 8.230 nan 0.000 0.463 64 E N 5.812 126.032 120.200 0.034 0.000 2.141 64 E HA 0.277 4.627 4.350 -0.000 0.000 0.259 64 E C -0.938 175.643 176.600 -0.032 0.000 0.883 64 E CA -0.770 55.626 56.400 -0.006 0.000 0.744 64 E CB 1.205 30.903 29.700 -0.002 0.000 1.150 64 E HN 0.661 nan 8.360 nan 0.000 0.420 65 L N 3.340 124.518 121.223 -0.075 0.000 2.391 65 L HA 0.302 4.642 4.340 -0.000 0.000 0.249 65 L C 0.383 177.200 176.870 -0.089 0.000 1.308 65 L CA -0.351 54.428 54.840 -0.101 0.000 1.209 65 L CB -0.170 41.799 42.059 -0.151 0.000 1.401 65 L HN 0.643 nan 8.230 nan 0.000 0.416 66 A N 0.873 123.649 122.820 -0.073 0.000 2.287 66 A HA 0.250 4.570 4.320 -0.000 0.000 0.273 66 A C 1.046 178.574 177.584 -0.093 0.000 1.091 66 A CA -0.467 51.524 52.037 -0.076 0.000 0.817 66 A CB 0.454 19.424 19.000 -0.050 0.000 1.069 66 A HN 0.524 nan 8.150 nan 0.000 0.492 67 N N 0.514 119.157 118.700 -0.094 0.000 2.188 67 N HA -0.141 4.599 4.740 -0.000 0.000 0.184 67 N C 1.141 176.646 175.510 -0.007 0.000 1.018 67 N CA 1.737 54.742 53.050 -0.075 0.000 0.858 67 N CB -0.127 38.322 38.487 -0.062 0.000 0.989 67 N HN 0.805 nan 8.380 nan 0.000 0.426 68 D N -0.116 120.279 120.400 -0.008 0.000 2.240 68 D HA -0.060 4.580 4.640 -0.000 0.000 0.206 68 D C 0.435 176.713 176.300 -0.037 0.000 0.963 68 D CA 0.636 54.639 54.000 0.006 0.000 0.863 68 D CB 0.117 40.921 40.800 0.007 0.000 0.973 68 D HN 0.565 nan 8.370 nan 0.000 0.501 69 E N -0.745 119.423 120.200 -0.053 0.000 2.407 69 E HA 0.457 4.807 4.350 -0.000 0.000 0.279 69 E C -1.655 174.906 176.600 -0.066 0.000 1.012 69 E CA -1.061 55.297 56.400 -0.071 0.000 0.800 69 E CB 1.800 31.459 29.700 -0.068 0.000 1.276 69 E HN -0.175 nan 8.360 nan 0.000 0.452 70 V N 1.684 121.560 119.914 -0.063 0.000 2.407 70 V HA 0.525 4.644 4.120 -0.000 0.000 0.278 70 V C -0.158 175.915 176.094 -0.036 0.000 1.037 70 V CA -0.464 61.823 62.300 -0.022 0.000 0.900 70 V CB 0.892 32.728 31.823 0.022 0.000 0.983 70 V HN 0.576 nan 8.190 nan 0.000 0.459 71 R N 4.494 124.993 120.500 -0.003 0.000 2.628 71 R HA 0.834 5.174 4.340 -0.000 0.000 0.288 71 R C -1.282 175.054 176.300 0.060 0.000 0.980 71 R CA -0.454 55.596 56.100 -0.083 0.000 0.891 71 R CB 2.277 32.532 30.300 -0.075 0.000 1.188 71 R HN 0.736 nan 8.270 nan 0.000 0.450 72 F N -1.285 118.642 119.950 -0.038 0.000 2.799 72 F HA 0.460 4.987 4.527 -0.000 0.000 0.316 72 F C -1.692 174.103 175.800 -0.007 0.000 1.155 72 F CA -1.307 56.674 58.000 -0.031 0.000 0.916 72 F CB 1.029 39.999 39.000 -0.050 0.000 1.294 72 F HN 0.217 nan 8.300 nan 0.000 0.447 73 N N 1.018 119.889 118.700 0.285 0.000 2.477 73 N HA 0.877 5.617 4.740 -0.000 0.000 0.284 73 N C -1.111 174.603 175.510 0.339 0.000 1.182 73 N CA -0.222 52.947 53.050 0.198 0.000 0.949 73 N CB 1.967 40.519 38.487 0.107 0.000 1.204 73 N HN 1.134 nan 8.380 nan 0.000 0.526 74 A N 0.393 123.370 122.820 0.262 0.000 2.569 74 A HA 0.461 4.781 4.320 -0.000 0.000 0.292 74 A C -1.499 176.204 177.584 0.197 0.000 1.032 74 A CA -0.915 51.231 52.037 0.181 0.000 0.669 74 A CB 1.023 20.130 19.000 0.178 0.000 1.290 74 A HN 0.714 nan 8.150 nan 0.000 0.422 75 R N 0.203 120.738 120.500 0.057 0.000 2.338 75 R HA 0.775 5.115 4.340 -0.000 0.000 0.317 75 R C -1.706 174.627 176.300 0.055 0.000 0.968 75 R CA -0.335 55.845 56.100 0.132 0.000 0.849 75 R CB 0.847 31.188 30.300 0.067 0.000 1.128 75 R HN 0.320 nan 8.270 nan 0.000 0.448 76 F N 1.290 121.194 119.950 -0.077 0.000 2.458 76 F HA 0.478 5.005 4.527 -0.000 0.000 0.336 76 F C 1.264 177.105 175.800 0.068 0.000 1.114 76 F CA -0.995 56.931 58.000 -0.123 0.000 0.987 76 F CB 2.054 40.776 39.000 -0.464 0.000 1.130 76 F HN 0.903 nan 8.300 nan 0.000 0.458 77 G N 1.580 110.570 108.800 0.316 0.000 2.283 77 G HA2 0.052 4.012 3.960 -0.000 0.000 0.280 77 G HA3 0.052 4.012 3.960 -0.000 0.000 0.280 77 G C 1.210 176.198 174.900 0.147 0.000 1.029 77 G CA 0.669 45.911 45.100 0.238 0.000 0.840 77 G HN 1.863 nan 8.290 nan 0.000 0.505 78 G N -1.446 107.423 108.800 0.115 0.000 2.284 78 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.261 78 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.261 78 G C 0.554 175.501 174.900 0.079 0.000 0.997 78 G CA 0.710 45.857 45.100 0.078 0.000 0.621 78 G HN 1.320 nan 8.290 nan 0.000 0.534 79 I N 2.423 123.055 120.570 0.104 0.000 2.396 79 I HA 0.309 4.479 4.170 -0.000 0.000 0.292 79 I C -1.556 174.624 176.117 0.105 0.000 0.999 79 I CA -2.377 58.974 61.300 0.086 0.000 1.310 79 I CB 1.525 39.569 38.000 0.072 0.000 1.404 79 I HN -0.092 nan 8.210 nan 0.000 0.496 80 P HA 0.250 nan 4.420 nan 0.000 0.273 80 P C -0.967 176.378 177.300 0.075 0.000 1.258 80 P CA -0.324 62.825 63.100 0.082 0.000 0.802 80 P CB 0.514 32.243 31.700 0.048 0.000 1.040 81 R N -1.220 119.321 120.500 0.068 0.000 3.197 81 R HA 0.186 4.526 4.340 -0.000 0.000 0.261 81 R C -1.662 174.632 176.300 -0.011 0.000 1.015 81 R CA -0.446 55.653 56.100 -0.002 0.000 0.949 81 R CB 0.664 30.919 30.300 -0.075 0.000 1.256 81 R HN 0.372 nan 8.270 nan 0.000 0.514 82 Q N 1.694 121.445 119.800 -0.081 0.000 2.271 82 Q HA 0.642 4.981 4.340 -0.000 0.000 0.258 82 Q C -0.852 175.024 176.000 -0.207 0.000 0.936 82 Q CA -0.938 54.795 55.803 -0.116 0.000 0.909 82 Q CB 2.423 31.103 28.738 -0.096 0.000 1.253 82 Q HN 0.312 nan 8.270 nan 0.000 0.440 83 V N 1.333 121.043 119.914 -0.340 0.000 2.815 83 V HA 0.616 4.736 4.120 -0.000 0.000 0.314 83 V C -0.526 175.307 176.094 -0.434 0.000 1.064 83 V CA -0.631 61.387 62.300 -0.470 0.000 0.952 83 V CB 2.209 33.526 31.823 -0.843 0.000 1.020 83 V HN 0.755 nan 8.190 nan 0.000 0.439 84 S N 1.805 117.320 115.700 -0.308 0.000 2.614 84 S HA 0.669 5.139 4.470 -0.000 0.000 0.275 84 S C -1.021 173.482 174.600 -0.162 0.000 1.161 84 S CA -0.570 57.502 58.200 -0.213 0.000 0.969 84 S CB 1.856 64.968 63.200 -0.147 0.000 1.059 84 S HN 0.488 nan 8.310 nan 0.000 0.482 85 V N 3.618 123.454 119.914 -0.131 0.000 2.525 85 V HA 0.461 4.581 4.120 -0.000 0.000 0.299 85 V C -2.718 173.318 176.094 -0.096 0.000 1.034 85 V CA -2.281 59.964 62.300 -0.092 0.000 0.863 85 V CB 1.601 33.393 31.823 -0.051 0.000 0.999 85 V HN 0.553 nan 8.190 nan 0.000 0.423 86 P HA 0.160 nan 4.420 nan 0.000 0.271 86 P C 0.978 178.164 177.300 -0.190 0.000 1.216 86 P CA -0.275 62.752 63.100 -0.121 0.000 0.776 86 P CB 0.743 32.379 31.700 -0.106 0.000 0.881 87 L N 2.879 123.964 121.223 -0.230 0.000 2.089 87 L HA -0.222 4.118 4.340 -0.000 0.000 0.213 87 L C 1.843 178.320 176.870 -0.655 0.000 1.079 87 L CA 2.288 56.907 54.840 -0.368 0.000 0.758 87 L CB -1.750 40.142 42.059 -0.278 0.000 0.891 87 L HN 0.407 nan 8.230 nan 0.000 0.433 88 A N -1.664 120.691 122.820 -0.776 0.000 2.261 88 A HA 0.304 4.624 4.320 -0.000 0.000 0.208 88 A C 1.892 179.283 177.584 -0.322 0.000 1.223 88 A CA 0.902 52.470 52.037 -0.782 0.000 0.833 88 A CB -0.403 18.255 19.000 -0.570 0.000 0.830 88 A HN 0.383 nan 8.150 nan 0.000 0.483 89 A N -1.088 121.588 122.820 -0.240 0.000 2.324 89 A HA 0.448 4.768 4.320 -0.000 0.000 0.220 89 A C 0.542 178.081 177.584 -0.074 0.000 1.209 89 A CA 0.072 52.040 52.037 -0.115 0.000 0.918 89 A CB 0.223 19.172 19.000 -0.084 0.000 0.959 89 A HN 0.194 nan 8.150 nan 0.000 0.507 90 V N 1.939 121.778 119.914 -0.125 0.000 2.446 90 V HA 0.008 4.128 4.120 -0.000 0.000 0.276 90 V C 1.367 177.501 176.094 0.067 0.000 1.030 90 V CA 0.080 62.347 62.300 -0.056 0.000 1.033 90 V CB 0.796 32.504 31.823 -0.191 0.000 0.993 90 V HN 0.430 nan 8.190 nan 0.000 0.477 91 L N 5.027 126.345 121.223 0.159 0.000 2.127 91 L HA 0.447 4.787 4.340 -0.000 0.000 0.203 91 L C 0.932 178.018 176.870 0.360 0.000 1.080 91 L CA 1.716 56.682 54.840 0.211 0.000 0.768 91 L CB -0.475 41.663 42.059 0.132 0.000 0.924 91 L HN 0.855 nan 8.230 nan 0.000 0.444 92 A N -1.646 121.405 122.820 0.385 0.000 2.544 92 A HA 0.557 4.877 4.320 -0.000 0.000 0.291 92 A C -1.673 176.103 177.584 0.319 0.000 1.055 92 A CA -0.401 51.759 52.037 0.205 0.000 0.651 92 A CB 0.713 19.704 19.000 -0.016 0.000 1.296 92 A HN -0.070 nan 8.150 nan 0.000 0.431 93 I N 0.825 121.474 120.570 0.132 0.000 2.533 93 I HA 0.778 4.948 4.170 -0.000 0.000 0.290 93 I C -1.521 174.724 176.117 0.214 0.000 1.056 93 I CA -0.844 60.588 61.300 0.220 0.000 1.057 93 I CB 1.772 39.941 38.000 0.280 0.000 1.240 93 I HN 0.960 nan 8.210 nan 0.000 0.423 94 Y N 5.442 125.800 120.300 0.097 0.000 2.625 94 Y HA 0.857 5.407 4.550 -0.000 0.000 0.338 94 Y C -1.157 174.775 175.900 0.054 0.000 1.123 94 Y CA -1.209 56.936 58.100 0.074 0.000 1.046 94 Y CB 1.064 39.537 38.460 0.022 0.000 1.299 94 Y HN 0.555 nan 8.280 nan 0.000 0.464 95 A N 3.079 125.970 122.820 0.118 0.000 2.289 95 A HA 0.426 4.746 4.320 -0.000 0.000 0.298 95 A C 1.097 178.658 177.584 -0.039 0.000 1.208 95 A CA -0.788 51.220 52.037 -0.049 0.000 0.845 95 A CB 0.931 19.913 19.000 -0.030 0.000 1.125 95 A HN 0.913 nan 8.150 nan 0.000 0.517 96 R N 1.395 121.724 120.500 -0.285 0.000 2.091 96 R HA -0.140 4.200 4.340 -0.000 0.000 0.238 96 R C 1.238 177.496 176.300 -0.070 0.000 1.136 96 R CA 2.015 57.965 56.100 -0.249 0.000 0.959 96 R CB -0.016 30.001 30.300 -0.471 0.000 0.856 96 R HN 0.915 nan 8.270 nan 0.000 0.437 97 E N 0.420 120.577 120.200 -0.072 0.000 2.472 97 E HA -0.133 4.217 4.350 -0.000 0.000 0.200 97 E C 0.310 176.901 176.600 -0.016 0.000 1.046 97 E CA 1.075 57.450 56.400 -0.041 0.000 0.871 97 E CB -0.158 29.510 29.700 -0.053 0.000 0.806 97 E HN 0.571 nan 8.360 nan 0.000 0.533 98 N N -1.993 116.712 118.700 0.008 0.000 1.903 98 N HA 0.060 4.800 4.740 -0.000 0.000 0.220 98 N C 1.026 176.566 175.510 0.050 0.000 1.427 98 N CA 0.432 53.495 53.050 0.021 0.000 0.697 98 N CB -0.049 38.442 38.487 0.008 0.000 1.097 98 N HN 0.116 nan 8.380 nan 0.000 0.564 99 G N 0.020 108.879 108.800 0.098 0.000 2.212 99 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.266 99 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.266 99 G C 0.515 175.505 174.900 0.150 0.000 0.978 99 G CA 0.538 45.703 45.100 0.107 0.000 0.632 99 G HN 1.100 nan 8.290 nan 0.000 0.537 100 A N -0.093 122.822 122.820 0.158 0.000 2.565 100 A HA 0.680 5.000 4.320 -0.000 0.000 0.237 100 A C 1.406 179.192 177.584 0.337 0.000 1.053 100 A CA 2.067 54.248 52.037 0.241 0.000 0.755 100 A CB 0.229 19.350 19.000 0.202 0.000 0.980 100 A HN 2.439 nan 8.150 nan 0.000 0.506 101 G N -0.599 108.442 108.800 0.403 0.000 2.439 101 G HA2 0.524 4.484 3.960 -0.000 0.000 0.186 101 G HA3 0.524 4.484 3.960 -0.000 0.000 0.186 101 G C -0.339 174.603 174.900 0.070 0.000 1.260 101 G CA 0.518 45.837 45.100 0.365 0.000 1.020 101 G HN 1.915 nan 8.290 nan 0.000 0.470 102 T N -0.523 113.870 114.554 -0.269 0.000 2.977 102 T HA 0.557 4.907 4.350 -0.000 0.000 0.345 102 T C -1.567 172.751 174.700 -0.637 0.000 1.562 102 T CA -0.311 61.481 62.100 -0.513 0.000 1.090 102 T CB 1.341 69.631 68.868 -0.963 0.000 1.383 102 T HN 0.650 nan 8.240 nan 0.000 0.484 103 M N 4.118 123.442 119.600 -0.458 0.000 2.066 103 M HA 0.468 4.948 4.480 -0.000 0.000 0.340 103 M C -0.893 175.201 176.300 -0.343 0.000 1.053 103 M CA -0.688 54.401 55.300 -0.351 0.000 0.983 103 M CB 0.456 32.968 32.600 -0.147 0.000 1.520 103 M HN 0.560 nan 8.290 nan 0.000 0.428 104 F N 2.881 122.806 119.950 -0.043 0.000 2.612 104 F HA -0.014 4.513 4.527 -0.000 0.000 0.389 104 F C 1.187 176.997 175.800 0.016 0.000 1.055 104 F CA 0.360 58.351 58.000 -0.015 0.000 1.232 104 F CB -0.047 38.955 39.000 0.004 0.000 1.044 104 F HN 0.411 nan 8.300 nan 0.000 0.560 105 E N 5.296 125.602 120.200 0.177 0.000 2.383 105 E HA 0.141 4.491 4.350 -0.000 0.000 0.264 105 E C -1.949 174.745 176.600 0.156 0.000 1.050 105 E CA -1.743 54.731 56.400 0.123 0.000 0.896 105 E CB 0.185 29.937 29.700 0.087 0.000 0.982 105 E HN 0.287 nan 8.360 nan 0.000 0.424 106 P HA 0.081 nan 4.420 nan 0.000 0.269 106 P C -0.808 176.560 177.300 0.114 0.000 1.215 106 P CA 0.196 63.371 63.100 0.125 0.000 0.780 106 P CB 0.839 32.591 31.700 0.087 0.000 0.898 107 E N -0.059 120.217 120.200 0.125 0.000 2.321 107 E HA 0.393 4.743 4.350 -0.000 0.000 0.278 107 E C 0.599 177.204 176.600 0.009 0.000 0.902 107 E CA -0.798 55.628 56.400 0.043 0.000 0.758 107 E CB 1.927 31.618 29.700 -0.015 0.000 1.213 107 E HN 0.344 nan 8.360 nan 0.000 0.426 108 A N 2.715 125.522 122.820 -0.022 0.000 1.881 108 A HA -0.311 4.009 4.320 -0.000 0.000 0.219 108 A C 2.196 179.752 177.584 -0.047 0.000 1.215 108 A CA 2.703 54.727 52.037 -0.022 0.000 0.648 108 A CB -1.046 17.937 19.000 -0.029 0.000 0.832 108 A HN 0.773 nan 8.150 nan 0.000 0.455 109 A N -1.589 121.146 122.820 -0.141 0.000 1.985 109 A HA -0.224 4.096 4.320 -0.000 0.000 0.223 109 A C 1.556 179.078 177.584 -0.104 0.000 1.189 109 A CA 1.623 53.542 52.037 -0.196 0.000 0.658 109 A CB -0.960 17.811 19.000 -0.382 0.000 0.820 109 A HN 0.703 nan 8.150 nan 0.000 0.464 110 Y N 0.496 120.803 120.300 0.011 0.000 2.994 110 Y HA 0.284 4.834 4.550 -0.000 0.000 0.393 110 Y C 0.287 176.192 175.900 0.008 0.000 1.118 110 Y CA -0.628 57.476 58.100 0.006 0.000 1.906 110 Y CB -0.570 37.893 38.460 0.005 0.000 1.925 110 Y HN 0.419 nan 8.280 nan 0.000 0.446 111 D N 0.000 120.480 120.400 0.133 0.000 6.856 111 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 111 D CA 0.000 54.049 54.000 0.081 0.000 0.868 111 D CB 0.000 40.844 40.800 0.074 0.000 0.688 111 D HN 0.000 nan 8.370 nan 0.000 0.683