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 1pp9_1_S DATA FIRST_RESID 12 DATA SEQUENCE WLEGIRKWYY NAAGFNKLGL MRDDTIHEND DVKEAIRRLP ENLYDDRVFR DATA SEQUENCE IKRALDLSMR QQILPKEQWT KYEEDKSYLE PYLKEVIRER KEREEWAKK 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 12 W HA 0.000 nan 4.660 nan 0.000 0.303 12 W C 0.000 176.529 176.519 0.017 0.000 1.175 12 W CA 0.000 57.346 57.345 0.002 0.000 1.226 12 W CB 0.000 29.449 29.460 -0.019 0.000 1.126 13 L N 1.859 123.095 121.223 0.022 0.000 2.089 13 L HA -0.110 4.230 4.340 0.000 0.000 0.213 13 L C 2.258 179.163 176.870 0.057 0.000 1.079 13 L CA 3.315 58.176 54.840 0.036 0.000 0.758 13 L CB -0.368 41.710 42.059 0.031 0.000 0.891 13 L HN 0.385 nan 8.230 nan 0.000 0.433 14 E N -0.997 119.237 120.200 0.056 0.000 2.230 14 E HA -0.004 4.346 4.350 0.000 0.000 0.192 14 E C 2.066 178.691 176.600 0.041 0.000 0.987 14 E CA 1.003 57.446 56.400 0.071 0.000 0.841 14 E CB -0.415 29.333 29.700 0.079 0.000 0.783 14 E HN 0.472 nan 8.360 nan 0.000 0.481 15 G N 1.336 110.159 108.800 0.039 0.000 2.394 15 G HA2 -0.172 3.788 3.960 0.000 0.000 0.215 15 G HA3 -0.172 3.788 3.960 0.000 0.000 0.215 15 G C 1.671 176.615 174.900 0.074 0.000 1.165 15 G CA 0.882 46.002 45.100 0.034 0.000 0.784 15 G HN 0.455 nan 8.290 nan 0.000 0.535 16 I N -1.825 118.800 120.570 0.092 0.000 2.439 16 I HA 0.077 4.247 4.170 0.000 0.000 0.251 16 I C 2.603 178.903 176.117 0.305 0.000 1.139 16 I CA 0.735 62.156 61.300 0.203 0.000 1.438 16 I CB -0.279 37.798 38.000 0.129 0.000 1.085 16 I HN -0.023 nan 8.210 nan 0.000 0.427 17 R N 1.675 122.266 120.500 0.151 0.000 2.080 17 R HA -0.216 4.124 4.340 0.000 0.000 0.236 17 R C 2.456 178.715 176.300 -0.068 0.000 1.137 17 R CA 2.343 58.511 56.100 0.114 0.000 0.943 17 R CB -0.352 30.003 30.300 0.091 0.000 0.846 17 R HN 0.403 nan 8.270 nan 0.000 0.431 18 K N -0.268 119.918 120.400 -0.358 0.000 2.147 18 K HA -0.208 4.112 4.320 0.000 0.000 0.205 18 K C 1.859 178.377 176.600 -0.135 0.000 1.049 18 K CA 1.485 57.406 56.287 -0.610 0.000 0.936 18 K CB -0.246 31.933 32.500 -0.535 0.000 0.722 18 K HN 0.256 nan 8.250 nan 0.000 0.446 19 W N 0.348 121.590 121.300 -0.097 0.000 2.379 19 W HA -0.237 4.423 4.660 -0.000 0.000 0.307 19 W C 1.828 178.343 176.519 -0.008 0.000 1.200 19 W CA 1.637 58.965 57.345 -0.029 0.000 1.297 19 W CB -0.670 28.789 29.460 -0.001 0.000 1.140 19 W HN 0.162 nan 8.180 nan 0.000 0.507 20 Y N -0.121 120.084 120.300 -0.158 0.000 2.128 20 Y HA -0.344 4.206 4.550 0.000 0.000 0.284 20 Y C 2.542 178.220 175.900 -0.371 0.000 1.154 20 Y CA 2.581 60.441 58.100 -0.401 0.000 1.149 20 Y CB -1.483 36.990 38.460 0.022 0.000 0.976 20 Y HN 0.161 nan 8.280 nan 0.000 0.505 21 Y N 1.229 121.373 120.300 -0.261 0.000 2.151 21 Y HA -0.340 4.211 4.550 0.000 0.000 0.284 21 Y C 2.309 177.877 175.900 -0.554 0.000 1.166 21 Y CA 2.380 60.294 58.100 -0.311 0.000 1.163 21 Y CB -0.603 37.814 38.460 -0.070 0.000 0.974 21 Y HN 0.226 nan 8.280 nan 0.000 0.511 22 N N -0.273 118.213 118.700 -0.357 0.000 2.300 22 N HA -0.091 4.649 4.740 0.000 0.000 0.179 22 N C 1.891 177.018 175.510 -0.638 0.000 1.016 22 N CA 1.007 53.805 53.050 -0.420 0.000 0.876 22 N CB -0.270 38.105 38.487 -0.188 0.000 0.979 22 N HN 0.477 nan 8.380 nan 0.000 0.432 23 A N 1.298 123.603 122.820 -0.859 0.000 1.898 23 A HA 0.068 4.388 4.320 0.000 0.000 0.216 23 A C 2.397 179.515 177.584 -0.777 0.000 1.181 23 A CA 1.565 53.081 52.037 -0.868 0.000 0.620 23 A CB -0.640 17.602 19.000 -1.262 0.000 0.819 23 A HN 0.281 nan 8.150 nan 0.000 0.442 24 A N -1.350 120.883 122.820 -0.978 0.000 1.892 24 A HA 0.205 4.525 4.320 0.000 0.000 0.218 24 A C 2.349 179.549 177.584 -0.640 0.000 1.188 24 A CA 2.160 53.722 52.037 -0.792 0.000 0.631 24 A CB -1.340 17.154 19.000 -0.843 0.000 0.822 24 A HN 2.004 nan 8.150 nan 0.000 0.447 25 G N -1.820 106.479 108.800 -0.835 0.000 2.155 25 G HA2 -0.370 3.590 3.960 0.000 0.000 0.257 25 G HA3 -0.370 3.590 3.960 0.000 0.000 0.257 25 G C 0.613 175.145 174.900 -0.613 0.000 0.983 25 G CA 0.929 45.593 45.100 -0.726 0.000 0.676 25 G HN 1.252 nan 8.290 nan 0.000 0.528 26 F N 1.545 121.242 119.950 -0.422 0.000 2.365 26 F HA 0.018 4.545 4.527 0.000 0.000 0.300 26 F C 2.007 177.626 175.800 -0.302 0.000 1.090 26 F CA 0.858 58.671 58.000 -0.311 0.000 1.408 26 F CB -0.795 38.063 39.000 -0.236 0.000 1.060 26 F HN 0.265 nan 8.300 nan 0.000 0.534 27 N N 2.045 120.411 118.700 -0.555 0.000 2.309 27 N HA -0.209 4.531 4.740 0.000 0.000 0.182 27 N C 1.185 176.499 175.510 -0.328 0.000 1.018 27 N CA 1.334 54.223 53.050 -0.269 0.000 0.876 27 N CB -0.688 37.644 38.487 -0.260 0.000 0.972 27 N HN 0.436 nan 8.380 nan 0.000 0.434 28 K N 0.164 120.150 120.400 -0.690 0.000 2.362 28 K HA 0.126 4.446 4.320 0.000 0.000 0.200 28 K C 1.405 177.787 176.600 -0.364 0.000 1.046 28 K CA 0.531 56.224 56.287 -0.990 0.000 0.952 28 K CB 0.064 31.900 32.500 -1.107 0.000 0.753 28 K HN 0.241 nan 8.250 nan 0.000 0.466 29 L N -0.411 120.690 121.223 -0.204 0.000 2.628 29 L HA 0.179 4.519 4.340 0.000 0.000 0.229 29 L C 0.926 177.786 176.870 -0.017 0.000 1.137 29 L CA 0.092 54.882 54.840 -0.083 0.000 0.909 29 L CB 0.247 42.260 42.059 -0.076 0.000 1.137 29 L HN 0.378 nan 8.230 nan 0.000 0.470 30 G N 0.704 109.517 108.800 0.023 0.000 2.143 30 G HA2 -0.270 3.690 3.960 0.000 0.000 0.249 30 G HA3 -0.270 3.690 3.960 0.000 0.000 0.249 30 G C 0.201 175.160 174.900 0.097 0.000 0.981 30 G CA -0.061 45.092 45.100 0.088 0.000 0.665 30 G HN 0.236 nan 8.290 nan 0.000 0.528 31 L N -0.060 121.227 121.223 0.107 0.000 2.439 31 L HA 0.677 5.017 4.340 0.000 0.000 0.261 31 L C 1.177 178.191 176.870 0.240 0.000 1.153 31 L CA -0.522 54.392 54.840 0.125 0.000 0.808 31 L CB 0.923 43.026 42.059 0.075 0.000 1.126 31 L HN 0.141 nan 8.230 nan 0.000 0.460 32 M N 1.263 120.968 119.600 0.175 0.000 2.537 32 M HA 0.333 4.813 4.480 0.000 0.000 0.324 32 M C 1.088 177.396 176.300 0.014 0.000 1.187 32 M CA -0.617 54.827 55.300 0.240 0.000 0.993 32 M CB 1.978 34.739 32.600 0.268 0.000 1.666 32 M HN 0.541 nan 8.290 nan 0.000 0.461 33 R N 1.228 121.743 120.500 0.025 0.000 2.113 33 R HA -0.209 4.131 4.340 0.000 0.000 0.244 33 R C 0.663 176.771 176.300 -0.319 0.000 1.142 33 R CA 2.372 58.248 56.100 -0.374 0.000 0.953 33 R CB -0.366 29.957 30.300 0.039 0.000 0.860 33 R HN 0.720 nan 8.270 nan 0.000 0.438 34 D N 0.753 121.041 120.400 -0.188 0.000 2.309 34 D HA -0.115 4.525 4.640 0.000 0.000 0.212 34 D C 1.216 177.427 176.300 -0.148 0.000 0.968 34 D CA 0.955 54.795 54.000 -0.266 0.000 0.882 34 D CB -0.312 40.101 40.800 -0.645 0.000 0.918 34 D HN 0.340 nan 8.370 nan 0.000 0.503 35 D N -0.633 119.737 120.400 -0.050 0.000 2.269 35 D HA -0.080 4.560 4.640 0.000 0.000 0.208 35 D C 1.957 178.191 176.300 -0.111 0.000 0.963 35 D CA 1.010 55.004 54.000 -0.010 0.000 0.864 35 D CB -0.194 40.608 40.800 0.003 0.000 0.936 35 D HN 0.334 nan 8.370 nan 0.000 0.505 36 T N -1.737 112.681 114.554 -0.227 0.000 3.086 36 T HA 0.136 4.486 4.350 0.000 0.000 0.250 36 T C 1.040 175.656 174.700 -0.139 0.000 1.074 36 T CA -0.426 61.538 62.100 -0.226 0.000 0.988 36 T CB 0.016 68.635 68.868 -0.416 0.000 0.988 36 T HN 0.035 nan 8.240 nan 0.000 0.530 37 I N 2.632 123.132 120.570 -0.117 0.000 2.813 37 I HA 0.099 4.269 4.170 0.000 0.000 0.287 37 I C 0.553 176.675 176.117 0.008 0.000 1.196 37 I CA -0.444 60.824 61.300 -0.054 0.000 1.421 37 I CB 0.586 38.545 38.000 -0.067 0.000 1.365 37 I HN 0.326 nan 8.210 nan 0.000 0.591 38 H N 6.710 125.750 119.070 -0.051 0.000 2.848 38 H HA 0.142 4.698 4.556 0.000 0.000 0.317 38 H C -0.646 174.666 175.328 -0.026 0.000 1.046 38 H CA -0.046 55.981 56.048 -0.035 0.000 1.470 38 H CB 0.418 30.165 29.762 -0.025 0.000 1.483 38 H HN 0.486 nan 8.280 nan 0.000 0.548 39 E N 4.797 124.751 120.200 -0.410 0.000 2.070 39 E HA 0.050 4.400 4.350 0.000 0.000 0.282 39 E C -0.096 176.234 176.600 -0.449 0.000 1.104 39 E CA -0.463 55.738 56.400 -0.332 0.000 0.876 39 E CB 0.181 29.772 29.700 -0.182 0.000 1.055 39 E HN 0.714 nan 8.360 nan 0.000 0.401 40 N N 1.983 120.511 118.700 -0.286 0.000 2.813 40 N HA 0.126 4.866 4.740 0.000 0.000 0.320 40 N C 0.275 175.729 175.510 -0.094 0.000 1.315 40 N CA -0.627 52.312 53.050 -0.185 0.000 0.871 40 N CB 0.382 38.812 38.487 -0.096 0.000 1.241 40 N HN 0.011 nan 8.380 nan 0.000 0.602 41 D N -0.564 119.806 120.400 -0.050 0.000 2.178 41 D HA -0.116 4.524 4.640 0.000 0.000 0.201 41 D C 0.589 176.879 176.300 -0.017 0.000 0.980 41 D CA 1.135 55.118 54.000 -0.028 0.000 0.842 41 D CB -0.162 40.630 40.800 -0.013 0.000 0.948 41 D HN 0.505 nan 8.370 nan 0.000 0.472 42 D N 0.198 120.590 120.400 -0.014 0.000 2.097 42 D HA -0.096 4.544 4.640 0.000 0.000 0.195 42 D C 2.358 178.657 176.300 -0.001 0.000 0.989 42 D CA 0.479 54.479 54.000 -0.000 0.000 0.827 42 D CB -0.332 40.471 40.800 0.004 0.000 0.966 42 D HN 0.076 nan 8.370 nan 0.000 0.456 43 V N 1.349 121.251 119.914 -0.020 0.000 2.343 43 V HA -0.228 3.892 4.120 0.000 0.000 0.247 43 V C 2.367 178.454 176.094 -0.012 0.000 1.051 43 V CA 1.507 63.794 62.300 -0.022 0.000 1.036 43 V CB -0.373 31.416 31.823 -0.055 0.000 0.654 43 V HN 0.180 nan 8.190 nan 0.000 0.451 44 K N -0.181 120.205 120.400 -0.022 0.000 2.057 44 K HA -0.244 4.076 4.320 0.000 0.000 0.207 44 K C 2.228 178.834 176.600 0.010 0.000 1.049 44 K CA 1.693 57.976 56.287 -0.007 0.000 0.931 44 K CB -0.164 32.326 32.500 -0.017 0.000 0.714 44 K HN 0.389 nan 8.250 nan 0.000 0.440 45 E N 1.142 121.347 120.200 0.009 0.000 2.106 45 E HA -0.120 4.230 4.350 0.000 0.000 0.192 45 E C 1.696 178.314 176.600 0.030 0.000 0.984 45 E CA 1.439 57.849 56.400 0.017 0.000 0.806 45 E CB -0.137 29.573 29.700 0.018 0.000 0.750 45 E HN 0.265 nan 8.360 nan 0.000 0.458 46 A N 0.371 123.216 122.820 0.042 0.000 1.930 46 A HA -0.098 4.222 4.320 0.000 0.000 0.217 46 A C 2.340 179.935 177.584 0.019 0.000 1.175 46 A CA 1.402 53.480 52.037 0.069 0.000 0.627 46 A CB -0.629 18.425 19.000 0.090 0.000 0.815 46 A HN 0.348 nan 8.150 nan 0.000 0.443 47 I N -1.145 119.446 120.570 0.034 0.000 2.315 47 I HA -0.205 3.965 4.170 0.000 0.000 0.248 47 I C 2.656 178.820 176.117 0.077 0.000 1.117 47 I CA 1.331 62.671 61.300 0.067 0.000 1.404 47 I CB -0.248 37.806 38.000 0.091 0.000 1.071 47 I HN 0.321 nan 8.210 nan 0.000 0.419 48 R N 1.109 121.630 120.500 0.036 0.000 2.152 48 R HA -0.105 4.235 4.340 0.000 0.000 0.232 48 R C 2.177 178.446 176.300 -0.053 0.000 1.117 48 R CA 1.173 57.268 56.100 -0.009 0.000 0.981 48 R CB -0.001 30.293 30.300 -0.011 0.000 0.870 48 R HN 0.309 nan 8.270 nan 0.000 0.451 49 R N -0.033 120.432 120.500 -0.059 0.000 2.275 49 R HA 0.118 4.458 4.340 0.000 0.000 0.199 49 R C 0.353 176.487 176.300 -0.277 0.000 0.989 49 R CA -0.036 56.011 56.100 -0.088 0.000 1.016 49 R CB 0.035 30.354 30.300 0.031 0.000 0.918 49 R HN 0.141 nan 8.270 nan 0.000 0.473 50 L N 3.396 124.407 121.223 -0.354 0.000 2.485 50 L HA 0.090 4.430 4.340 0.000 0.000 0.275 50 L C -1.716 175.041 176.870 -0.188 0.000 1.207 50 L CA -1.593 52.980 54.840 -0.445 0.000 0.855 50 L CB 0.008 41.960 42.059 -0.178 0.000 1.114 50 L HN -0.094 nan 8.230 nan 0.000 0.485 51 P HA 0.039 nan 4.420 nan 0.000 0.272 51 P C 0.262 177.561 177.300 -0.002 0.000 1.223 51 P CA -0.383 62.700 63.100 -0.028 0.000 0.784 51 P CB 0.931 32.650 31.700 0.032 0.000 0.923 52 E N 2.152 122.349 120.200 -0.005 0.000 2.113 52 E HA -0.282 4.068 4.350 0.000 0.000 0.210 52 E C 1.663 178.297 176.600 0.058 0.000 1.040 52 E CA 2.049 58.460 56.400 0.018 0.000 0.847 52 E CB -0.539 29.160 29.700 -0.002 0.000 0.755 52 E HN 0.620 nan 8.360 nan 0.000 0.459 53 N N 1.056 119.771 118.700 0.026 0.000 2.120 53 N HA -0.185 4.555 4.740 0.000 0.000 0.188 53 N C 2.218 177.717 175.510 -0.019 0.000 1.024 53 N CA 1.252 54.308 53.050 0.009 0.000 0.852 53 N CB -0.920 37.568 38.487 0.001 0.000 1.003 53 N HN 0.235 nan 8.380 nan 0.000 0.424 54 L N -0.746 120.458 121.223 -0.033 0.000 2.093 54 L HA -0.117 4.223 4.340 0.000 0.000 0.208 54 L C 2.628 179.408 176.870 -0.150 0.000 1.085 54 L CA 1.225 55.983 54.840 -0.136 0.000 0.755 54 L CB -0.603 41.398 42.059 -0.096 0.000 0.904 54 L HN 0.102 nan 8.230 nan 0.000 0.435 55 Y N 1.231 121.451 120.300 -0.133 0.000 2.163 55 Y HA -0.260 4.290 4.550 0.000 0.000 0.288 55 Y C 2.318 178.176 175.900 -0.071 0.000 1.136 55 Y CA 1.714 59.755 58.100 -0.098 0.000 1.147 55 Y CB -0.149 38.265 38.460 -0.077 0.000 0.987 55 Y HN 0.199 nan 8.280 nan 0.000 0.509 56 D N 0.102 120.576 120.400 0.124 0.000 2.117 56 D HA -0.164 4.476 4.640 0.000 0.000 0.197 56 D C 1.650 177.935 176.300 -0.025 0.000 0.987 56 D CA 1.565 55.606 54.000 0.069 0.000 0.829 56 D CB -0.350 40.509 40.800 0.098 0.000 0.961 56 D HN 0.438 nan 8.370 nan 0.000 0.460 57 D N 0.417 120.780 120.400 -0.062 0.000 2.117 57 D HA -0.134 4.506 4.640 0.000 0.000 0.197 57 D C 2.028 178.272 176.300 -0.094 0.000 0.987 57 D CA 0.605 54.573 54.000 -0.054 0.000 0.829 57 D CB -0.216 40.517 40.800 -0.110 0.000 0.961 57 D HN 0.193 nan 8.370 nan 0.000 0.460 58 R N 0.807 121.165 120.500 -0.236 0.000 2.083 58 R HA -0.124 4.216 4.340 0.000 0.000 0.237 58 R C 2.101 178.282 176.300 -0.198 0.000 1.137 58 R CA 1.135 57.089 56.100 -0.244 0.000 0.951 58 R CB -0.449 29.671 30.300 -0.300 0.000 0.851 58 R HN 0.017 nan 8.270 nan 0.000 0.434 59 V N 0.922 120.673 119.914 -0.271 0.000 2.287 59 V HA -0.261 3.859 4.120 0.000 0.000 0.248 59 V C 2.122 178.173 176.094 -0.071 0.000 1.053 59 V CA 2.117 64.294 62.300 -0.205 0.000 1.027 59 V CB -0.670 31.033 31.823 -0.201 0.000 0.646 59 V HN 0.350 nan 8.190 nan 0.000 0.447 60 F N 0.938 120.821 119.950 -0.110 0.000 2.146 60 F HA -0.125 4.402 4.527 0.000 0.000 0.298 60 F C 2.558 178.328 175.800 -0.051 0.000 1.096 60 F CA 1.629 59.591 58.000 -0.063 0.000 1.275 60 F CB -0.319 38.653 39.000 -0.046 0.000 1.008 60 F HN -0.023 nan 8.300 nan 0.000 0.480 61 R N 0.109 120.532 120.500 -0.129 0.000 2.081 61 R HA -0.147 4.193 4.340 0.000 0.000 0.235 61 R C 2.314 178.485 176.300 -0.215 0.000 1.131 61 R CA 1.930 57.928 56.100 -0.170 0.000 0.960 61 R CB -0.596 29.682 30.300 -0.037 0.000 0.856 61 R HN 0.358 nan 8.270 nan 0.000 0.436 62 I N 0.727 121.193 120.570 -0.173 0.000 2.252 62 I HA -0.283 3.887 4.170 0.000 0.000 0.245 62 I C 2.566 178.573 176.117 -0.185 0.000 1.102 62 I CA 1.247 62.458 61.300 -0.148 0.000 1.385 62 I CB -0.197 37.732 38.000 -0.117 0.000 1.064 62 I HN 0.127 nan 8.210 nan 0.000 0.414 63 K N 1.060 121.315 120.400 -0.241 0.000 2.057 63 K HA -0.225 4.095 4.320 0.000 0.000 0.207 63 K C 2.370 178.781 176.600 -0.316 0.000 1.049 63 K CA 1.376 57.519 56.287 -0.240 0.000 0.931 63 K CB -0.088 32.285 32.500 -0.211 0.000 0.714 63 K HN 0.085 nan 8.250 nan 0.000 0.440 64 R N -0.065 120.112 120.500 -0.538 0.000 2.096 64 R HA -0.114 4.226 4.340 0.000 0.000 0.235 64 R C 2.056 178.222 176.300 -0.223 0.000 1.127 64 R CA 1.413 57.242 56.100 -0.453 0.000 0.968 64 R CB -0.250 29.692 30.300 -0.595 0.000 0.861 64 R HN 0.279 nan 8.270 nan 0.000 0.440 65 A N 0.863 123.570 122.820 -0.188 0.000 1.930 65 A HA -0.071 4.249 4.320 0.000 0.000 0.217 65 A C 2.156 179.684 177.584 -0.094 0.000 1.175 65 A CA 0.925 52.894 52.037 -0.113 0.000 0.627 65 A CB -0.409 18.537 19.000 -0.091 0.000 0.815 65 A HN 0.326 nan 8.150 nan 0.000 0.443 66 L N -0.604 120.558 121.223 -0.102 0.000 2.083 66 L HA -0.194 4.146 4.340 0.000 0.000 0.209 66 L C 2.350 179.181 176.870 -0.065 0.000 1.083 66 L CA 1.745 56.540 54.840 -0.075 0.000 0.752 66 L CB -0.544 41.473 42.059 -0.072 0.000 0.899 66 L HN 0.465 nan 8.230 nan 0.000 0.433 67 D N 0.251 120.604 120.400 -0.078 0.000 2.117 67 D HA -0.177 4.463 4.640 0.000 0.000 0.197 67 D C 2.285 178.559 176.300 -0.043 0.000 0.987 67 D CA 1.164 55.130 54.000 -0.056 0.000 0.829 67 D CB 0.051 40.812 40.800 -0.064 0.000 0.961 67 D HN 0.166 nan 8.370 nan 0.000 0.460 68 L N -0.177 121.016 121.223 -0.050 0.000 2.056 68 L HA -0.120 4.220 4.340 0.000 0.000 0.207 68 L C 2.583 179.432 176.870 -0.035 0.000 1.078 68 L CA 1.185 56.004 54.840 -0.034 0.000 0.749 68 L CB -0.580 41.458 42.059 -0.036 0.000 0.901 68 L HN 0.090 nan 8.230 nan 0.000 0.433 69 S N -0.120 115.554 115.700 -0.044 0.000 2.382 69 S HA -0.262 4.208 4.470 0.000 0.000 0.228 69 S C 2.065 176.646 174.600 -0.032 0.000 1.027 69 S CA 1.489 59.664 58.200 -0.041 0.000 0.991 69 S CB -0.212 62.961 63.200 -0.045 0.000 0.823 69 S HN 0.412 nan 8.310 nan 0.000 0.469 70 M N 0.313 119.895 119.600 -0.029 0.000 2.229 70 M HA 0.018 4.498 4.480 0.000 0.000 0.264 70 M C 1.710 178.000 176.300 -0.017 0.000 1.063 70 M CA 1.364 56.651 55.300 -0.022 0.000 1.114 70 M CB -0.107 32.480 32.600 -0.021 0.000 1.387 70 M HN 0.252 nan 8.290 nan 0.000 0.420 71 R N -0.048 120.443 120.500 -0.016 0.000 2.317 71 R HA 0.096 4.436 4.340 0.000 0.000 0.208 71 R C 0.043 176.337 176.300 -0.011 0.000 0.914 71 R CA -0.057 56.037 56.100 -0.010 0.000 1.060 71 R CB 0.299 30.595 30.300 -0.005 0.000 1.015 71 R HN 0.405 nan 8.270 nan 0.000 0.498 72 Q N 0.667 120.457 119.800 -0.017 0.000 2.457 72 Q HA -0.225 4.115 4.340 0.000 0.000 0.283 72 Q C -0.757 175.234 176.000 -0.016 0.000 1.234 72 Q CA 1.310 57.101 55.803 -0.020 0.000 0.877 72 Q CB -1.530 27.198 28.738 -0.016 0.000 1.250 72 Q HN 0.566 nan 8.270 nan 0.000 0.481 73 Q N -0.254 119.538 119.800 -0.014 0.000 2.495 73 Q HA 0.863 5.203 4.340 0.000 0.000 0.283 73 Q C 0.455 176.451 176.000 -0.006 0.000 1.097 73 Q CA -0.834 54.969 55.803 -0.001 0.000 0.836 73 Q CB 1.931 30.675 28.738 0.010 0.000 1.426 73 Q HN 0.394 nan 8.270 nan 0.000 0.459 74 I N -2.723 117.860 120.570 0.022 0.000 3.174 74 I HA 0.522 4.692 4.170 0.000 0.000 0.313 74 I C -1.031 175.157 176.117 0.117 0.000 1.155 74 I CA -1.346 59.973 61.300 0.031 0.000 0.977 74 I CB 1.348 39.351 38.000 0.005 0.000 1.248 74 I HN 0.424 nan 8.210 nan 0.000 0.453 75 L N 1.657 122.988 121.223 0.181 0.000 2.466 75 L HA 0.449 4.789 4.340 0.000 0.000 0.257 75 L C -2.169 174.911 176.870 0.351 0.000 1.189 75 L CA -1.565 53.423 54.840 0.246 0.000 0.813 75 L CB 0.126 42.349 42.059 0.273 0.000 1.118 75 L HN 0.364 nan 8.230 nan 0.000 0.471 76 P HA 0.008 nan 4.420 nan 0.000 0.268 76 P C 0.052 177.232 177.300 -0.199 0.000 1.205 76 P CA -0.124 62.989 63.100 0.021 0.000 0.771 76 P CB 0.583 32.276 31.700 -0.013 0.000 0.858 77 K N 3.135 123.188 120.400 -0.579 0.000 2.173 77 K HA -0.229 4.091 4.320 0.000 0.000 0.207 77 K C 1.493 177.547 176.600 -0.912 0.000 1.046 77 K CA 1.531 56.895 56.287 -1.538 0.000 0.929 77 K CB 0.012 31.759 32.500 -1.255 0.000 0.720 77 K HN 0.473 nan 8.250 nan 0.000 0.453 78 E N 0.248 120.199 120.200 -0.416 0.000 2.338 78 E HA -0.215 4.135 4.350 0.000 0.000 0.197 78 E C 1.060 177.607 176.600 -0.089 0.000 1.007 78 E CA 1.096 57.372 56.400 -0.208 0.000 0.849 78 E CB -0.092 29.534 29.700 -0.124 0.000 0.774 78 E HN 0.543 nan 8.360 nan 0.000 0.506 79 Q N -0.297 119.474 119.800 -0.049 0.000 2.319 79 Q HA 0.061 4.401 4.340 0.000 0.000 0.202 79 Q C -0.361 175.799 176.000 0.266 0.000 0.896 79 Q CA -0.376 55.490 55.803 0.105 0.000 0.942 79 Q CB 0.222 29.034 28.738 0.123 0.000 1.083 79 Q HN 0.185 nan 8.270 nan 0.000 0.510 80 W N 1.997 123.320 121.300 0.039 0.000 2.158 80 W HA 0.077 4.737 4.660 0.000 0.000 0.339 80 W C 0.575 177.146 176.519 0.086 0.000 1.294 80 W CA -0.695 56.679 57.345 0.048 0.000 1.231 80 W CB -0.049 29.429 29.460 0.030 0.000 1.143 80 W HN -0.183 nan 8.180 nan 0.000 0.571 81 T N 4.426 119.184 114.554 0.341 0.000 2.928 81 T HA 0.058 4.408 4.350 0.000 0.000 0.305 81 T C 0.344 175.256 174.700 0.355 0.000 1.035 81 T CA -0.070 62.213 62.100 0.306 0.000 1.145 81 T CB 0.268 69.339 68.868 0.339 0.000 0.963 81 T HN 0.036 nan 8.240 nan 0.000 0.545 82 K N 2.260 122.804 120.400 0.241 0.000 2.201 82 K HA 0.152 4.472 4.320 0.000 0.000 0.278 82 K C 0.664 177.285 176.600 0.036 0.000 1.027 82 K CA -0.639 55.758 56.287 0.183 0.000 0.909 82 K CB 0.950 33.519 32.500 0.114 0.000 1.062 82 K HN 0.592 nan 8.250 nan 0.000 0.465 83 Y N 3.249 123.398 120.300 -0.250 0.000 2.069 83 Y HA -0.329 4.221 4.550 0.000 0.000 0.278 83 Y C 1.260 176.949 175.900 -0.352 0.000 1.175 83 Y CA 2.156 59.811 58.100 -0.741 0.000 1.134 83 Y CB 0.101 38.225 38.460 -0.559 0.000 0.965 83 Y HN 0.670 nan 8.280 nan 0.000 0.498 84 E N 0.058 120.086 120.200 -0.286 0.000 2.338 84 E HA -0.133 4.217 4.350 0.000 0.000 0.197 84 E C 1.623 178.106 176.600 -0.195 0.000 1.007 84 E CA 1.487 57.720 56.400 -0.279 0.000 0.849 84 E CB -0.096 29.574 29.700 -0.050 0.000 0.774 84 E HN 0.715 nan 8.360 nan 0.000 0.506 85 E N 0.219 120.345 120.200 -0.124 0.000 2.476 85 E HA 0.013 4.363 4.350 0.000 0.000 0.199 85 E C 0.025 176.611 176.600 -0.024 0.000 1.021 85 E CA -0.180 56.192 56.400 -0.046 0.000 0.907 85 E CB 0.359 30.067 29.700 0.013 0.000 0.974 85 E HN 0.082 nan 8.360 nan 0.000 0.489 86 D N 1.978 122.341 120.400 -0.061 0.000 2.383 86 D HA 0.052 4.692 4.640 0.000 0.000 0.252 86 D C -0.422 175.881 176.300 0.005 0.000 1.166 86 D CA 0.473 54.497 54.000 0.039 0.000 0.879 86 D CB 0.556 41.421 40.800 0.108 0.000 1.164 86 D HN -0.238 nan 8.370 nan 0.000 0.462 87 K N 1.321 121.764 120.400 0.072 0.000 2.443 87 K HA 0.236 4.556 4.320 0.000 0.000 0.251 87 K C -0.727 175.918 176.600 0.074 0.000 0.972 87 K CA -0.803 55.516 56.287 0.053 0.000 0.833 87 K CB 1.783 34.319 32.500 0.059 0.000 1.317 87 K HN 0.203 nan 8.250 nan 0.000 0.441 88 S N 2.033 117.745 115.700 0.019 0.000 2.681 88 S HA 0.096 4.566 4.470 0.000 0.000 0.313 88 S C 0.946 175.531 174.600 -0.027 0.000 1.137 88 S CA -0.424 57.741 58.200 -0.059 0.000 1.045 88 S CB -0.432 62.730 63.200 -0.064 0.000 1.208 88 S HN 0.519 nan 8.310 nan 0.000 0.523 89 Y N 3.869 124.211 120.300 0.070 0.000 2.395 89 Y HA 0.187 4.737 4.550 0.000 0.000 0.293 89 Y C 1.480 177.491 175.900 0.186 0.000 1.123 89 Y CA 0.396 58.563 58.100 0.111 0.000 1.227 89 Y CB -0.345 38.169 38.460 0.091 0.000 1.012 89 Y HN 0.557 nan 8.280 nan 0.000 0.552 90 L N 0.935 121.935 121.223 -0.371 0.000 2.270 90 L HA 0.029 4.369 4.340 0.000 0.000 0.210 90 L C 2.421 179.324 176.870 0.054 0.000 1.104 90 L CA 1.273 56.062 54.840 -0.086 0.000 0.804 90 L CB -0.715 41.138 42.059 -0.344 0.000 0.937 90 L HN 0.394 nan 8.230 nan 0.000 0.450 91 E N 0.463 120.639 120.200 -0.040 0.000 2.065 91 E HA -0.245 4.105 4.350 0.000 0.000 0.201 91 E C -0.658 175.924 176.600 -0.031 0.000 1.016 91 E CA 2.094 58.477 56.400 -0.028 0.000 0.818 91 E CB -0.889 28.786 29.700 -0.042 0.000 0.749 91 E HN 0.389 nan 8.360 nan 0.000 0.453 92 P HA -0.172 nan 4.420 nan 0.000 0.218 92 P C 0.890 178.039 177.300 -0.252 0.000 1.148 92 P CA 1.480 64.450 63.100 -0.216 0.000 0.822 92 P CB -0.262 31.230 31.700 -0.346 0.000 0.784 93 Y N -0.322 119.987 120.300 0.014 0.000 2.184 93 Y HA -0.065 4.485 4.550 0.000 0.000 0.290 93 Y C 2.624 178.528 175.900 0.007 0.000 1.129 93 Y CA 0.575 58.686 58.100 0.019 0.000 1.144 93 Y CB -1.459 37.025 38.460 0.040 0.000 0.995 93 Y HN -0.163 nan 8.280 nan 0.000 0.513 94 L N 1.028 122.340 121.223 0.148 0.000 2.046 94 L HA -0.169 4.171 4.340 0.000 0.000 0.208 94 L C 2.292 179.184 176.870 0.036 0.000 1.077 94 L CA 1.837 56.720 54.840 0.071 0.000 0.747 94 L CB -0.753 41.327 42.059 0.035 0.000 0.896 94 L HN 0.149 nan 8.230 nan 0.000 0.432 95 K N -0.731 119.678 120.400 0.015 0.000 2.097 95 K HA -0.264 4.056 4.320 0.000 0.000 0.206 95 K C 2.077 178.679 176.600 0.004 0.000 1.049 95 K CA 1.706 57.993 56.287 0.001 0.000 0.933 95 K CB -0.044 32.445 32.500 -0.018 0.000 0.717 95 K HN 0.371 nan 8.250 nan 0.000 0.442 96 E N 0.399 120.601 120.200 0.004 0.000 2.072 96 E HA -0.095 4.255 4.350 0.000 0.000 0.190 96 E C 1.797 178.412 176.600 0.026 0.000 0.982 96 E CA 1.047 57.453 56.400 0.009 0.000 0.803 96 E CB -0.117 29.584 29.700 0.001 0.000 0.755 96 E HN 0.116 nan 8.360 nan 0.000 0.453 97 V N 0.946 120.885 119.914 0.041 0.000 2.332 97 V HA -0.260 3.860 4.120 0.000 0.000 0.248 97 V C 2.394 178.505 176.094 0.028 0.000 1.055 97 V CA 1.889 64.212 62.300 0.039 0.000 1.038 97 V CB -0.450 31.401 31.823 0.047 0.000 0.651 97 V HN 0.334 nan 8.190 nan 0.000 0.450 98 I N -0.671 119.914 120.570 0.025 0.000 2.315 98 I HA -0.230 3.940 4.170 0.000 0.000 0.248 98 I C 2.738 178.869 176.117 0.023 0.000 1.117 98 I CA 1.513 62.826 61.300 0.021 0.000 1.404 98 I CB -0.443 37.567 38.000 0.017 0.000 1.071 98 I HN 0.208 nan 8.210 nan 0.000 0.419 99 R N 1.094 121.607 120.500 0.021 0.000 2.081 99 R HA -0.193 4.147 4.340 0.000 0.000 0.235 99 R C 2.153 178.472 176.300 0.031 0.000 1.131 99 R CA 1.677 57.791 56.100 0.024 0.000 0.960 99 R CB -0.059 30.252 30.300 0.018 0.000 0.856 99 R HN 0.395 nan 8.270 nan 0.000 0.436 100 E N -0.361 119.855 120.200 0.026 0.000 2.077 100 E HA -0.236 4.114 4.350 0.000 0.000 0.193 100 E C 2.116 178.733 176.600 0.029 0.000 0.989 100 E CA 1.207 57.621 56.400 0.024 0.000 0.800 100 E CB -0.094 29.615 29.700 0.015 0.000 0.746 100 E HN 0.255 nan 8.360 nan 0.000 0.452 101 R N 1.005 121.521 120.500 0.028 0.000 2.075 101 R HA -0.132 4.208 4.340 0.000 0.000 0.232 101 R C 1.990 178.316 176.300 0.043 0.000 1.126 101 R CA 1.162 57.280 56.100 0.030 0.000 0.963 101 R CB 0.161 30.476 30.300 0.025 0.000 0.858 101 R HN -0.089 nan 8.270 nan 0.000 0.435 102 K N 0.936 121.362 120.400 0.044 0.000 2.032 102 K HA -0.217 4.103 4.320 0.000 0.000 0.209 102 K C 1.900 178.547 176.600 0.078 0.000 1.048 102 K CA 1.802 58.120 56.287 0.051 0.000 0.927 102 K CB -0.393 32.132 32.500 0.041 0.000 0.712 102 K HN 0.433 nan 8.250 nan 0.000 0.441 103 E N 1.026 121.280 120.200 0.091 0.000 2.097 103 E HA -0.212 4.138 4.350 0.000 0.000 0.196 103 E C 2.036 178.766 176.600 0.217 0.000 1.000 103 E CA 1.218 57.711 56.400 0.156 0.000 0.804 103 E CB 0.110 29.889 29.700 0.132 0.000 0.740 103 E HN 0.212 nan 8.360 nan 0.000 0.454 104 R N 0.182 120.757 120.500 0.126 0.000 2.081 104 R HA -0.127 4.213 4.340 0.000 0.000 0.235 104 R C 2.368 178.759 176.300 0.153 0.000 1.131 104 R CA 1.590 57.761 56.100 0.118 0.000 0.960 104 R CB -0.227 30.099 30.300 0.043 0.000 0.856 104 R HN 0.331 nan 8.270 nan 0.000 0.436 105 E N 0.337 120.602 120.200 0.108 0.000 2.110 105 E HA -0.168 4.182 4.350 0.000 0.000 0.193 105 E C 1.940 178.597 176.600 0.095 0.000 0.988 105 E CA 0.766 57.218 56.400 0.086 0.000 0.804 105 E CB 0.092 29.826 29.700 0.057 0.000 0.745 105 E HN 0.270 nan 8.360 nan 0.000 0.458 106 E N 0.212 120.476 120.200 0.108 0.000 2.031 106 E HA -0.180 4.170 4.350 0.000 0.000 0.193 106 E C 1.760 178.395 176.600 0.058 0.000 0.994 106 E CA 0.902 57.336 56.400 0.057 0.000 0.800 106 E CB -0.398 29.323 29.700 0.035 0.000 0.752 106 E HN 0.387 nan 8.360 nan 0.000 0.447 107 W N 1.276 122.577 121.300 0.002 0.000 2.331 107 W HA -0.149 4.511 4.660 0.000 0.000 0.291 107 W C 2.363 178.883 176.519 0.002 0.000 1.214 107 W CA 1.616 58.962 57.345 0.002 0.000 1.228 107 W CB -0.380 29.081 29.460 0.002 0.000 1.135 107 W HN 0.086 nan 8.180 nan 0.000 0.537 108 A N -0.196 122.752 122.820 0.214 0.000 2.216 108 A HA -0.088 4.232 4.320 0.000 0.000 0.214 108 A C 0.993 178.621 177.584 0.072 0.000 1.160 108 A CA 0.705 52.820 52.037 0.130 0.000 0.725 108 A CB -0.545 18.512 19.000 0.095 0.000 0.784 108 A HN 0.196 nan 8.150 nan 0.000 0.472 109 K N 0.792 121.216 120.400 0.040 0.000 2.231 109 K HA 0.332 4.652 4.320 0.000 0.000 0.255 109 K C -0.126 176.461 176.600 -0.021 0.000 1.108 109 K CA -0.283 56.006 56.287 0.003 0.000 0.997 109 K CB 0.435 32.926 32.500 -0.016 0.000 1.549 109 K HN 0.453 nan 8.250 nan 0.000 0.419 110 K N 0.000 120.400 120.400 -0.000 0.000 2.780 110 K HA 0.000 4.320 4.320 0.000 0.000 0.191 110 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 110 K CB 0.000 32.480 32.500 -0.034 0.000 1.064 110 K HN 0.000 nan 8.250 nan 0.000 0.543