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 1bcc_1_F DATA FIRST_RESID 10 DATA SEQUENCE SRWLEGIRKW YYNAAGFNKY GLMRDDTIYE NDDVKEAIRR LPENLYDDRM DATA SEQUENCE FRIKRALDLN MRQQILPKEQ WTKYEEDVPY LEPYLKEVIR ERKEREEWDK 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 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.484 174.600 -0.193 0.000 1.055 10 S CA 0.000 58.133 58.200 -0.111 0.000 1.107 10 S CB 0.000 63.159 63.200 -0.069 0.000 0.593 11 R N 1.178 121.653 120.500 -0.041 0.000 2.272 11 R HA 0.557 4.897 4.340 0.000 0.000 0.323 11 R C -0.524 175.913 176.300 0.230 0.000 1.002 11 R CA -0.436 55.660 56.100 -0.007 0.000 0.900 11 R CB -0.862 29.435 30.300 -0.005 0.000 1.151 11 R HN 0.506 nan 8.270 nan 0.000 0.507 12 W N 2.545 123.847 121.300 0.003 0.000 2.493 12 W HA -0.075 4.585 4.660 0.000 0.000 0.337 12 W C 0.441 176.975 176.519 0.025 0.000 1.234 12 W CA -0.661 56.694 57.345 0.016 0.000 1.286 12 W CB 0.406 29.877 29.460 0.019 0.000 1.188 12 W HN 0.567 nan 8.180 nan 0.000 0.564 13 L N 2.892 124.262 121.223 0.246 0.000 2.131 13 L HA -0.251 4.090 4.340 0.000 0.000 0.210 13 L C 2.438 179.389 176.870 0.136 0.000 1.092 13 L CA 1.751 56.676 54.840 0.142 0.000 0.759 13 L CB -1.086 41.015 42.059 0.071 0.000 0.903 13 L HN 0.506 nan 8.230 nan 0.000 0.435 14 E N 0.100 120.367 120.200 0.111 0.000 2.110 14 E HA -0.158 4.192 4.350 0.000 0.000 0.193 14 E C 2.254 178.940 176.600 0.143 0.000 0.988 14 E CA 1.549 58.008 56.400 0.097 0.000 0.804 14 E CB -0.623 29.072 29.700 -0.008 0.000 0.745 14 E HN 0.331 nan 8.360 nan 0.000 0.458 15 G N 0.681 109.632 108.800 0.251 0.000 2.402 15 G HA2 -0.158 3.802 3.960 0.000 0.000 0.216 15 G HA3 -0.158 3.802 3.960 0.000 0.000 0.216 15 G C 1.718 176.708 174.900 0.151 0.000 1.162 15 G CA 0.933 46.145 45.100 0.186 0.000 0.777 15 G HN 0.319 nan 8.290 nan 0.000 0.539 16 I N 0.378 121.053 120.570 0.174 0.000 2.090 16 I HA -0.193 3.977 4.170 0.000 0.000 0.236 16 I C 3.020 179.290 176.117 0.256 0.000 1.064 16 I CA 1.244 62.680 61.300 0.227 0.000 1.324 16 I CB -0.353 37.757 38.000 0.184 0.000 1.044 16 I HN 0.081 nan 8.210 nan 0.000 0.399 17 R N 1.075 121.675 120.500 0.167 0.000 2.140 17 R HA -0.286 4.055 4.340 0.000 0.000 0.250 17 R C 2.572 178.873 176.300 0.002 0.000 1.150 17 R CA 2.523 58.716 56.100 0.154 0.000 0.966 17 R CB -0.927 29.474 30.300 0.168 0.000 0.869 17 R HN 0.440 nan 8.270 nan 0.000 0.445 18 K N 1.353 121.595 120.400 -0.263 0.000 2.097 18 K HA -0.160 4.160 4.320 0.000 0.000 0.205 18 K C 1.527 178.089 176.600 -0.065 0.000 1.050 18 K CA 1.420 57.385 56.287 -0.537 0.000 0.938 18 K CB -1.363 30.836 32.500 -0.502 0.000 0.718 18 K HN 0.564 nan 8.250 nan 0.000 0.442 19 W N -0.410 120.853 121.300 -0.061 0.000 2.353 19 W HA -0.290 4.370 4.660 0.000 0.000 0.319 19 W C 1.967 178.505 176.519 0.031 0.000 1.207 19 W CA 1.825 59.172 57.345 0.004 0.000 1.291 19 W CB -0.469 29.014 29.460 0.039 0.000 1.159 19 W HN 0.430 nan 8.180 nan 0.000 0.478 20 Y N 0.706 120.879 120.300 -0.212 0.000 2.114 20 Y HA -0.358 4.192 4.550 0.000 0.000 0.282 20 Y C 2.789 178.505 175.900 -0.307 0.000 1.165 20 Y CA 2.723 60.611 58.100 -0.353 0.000 1.148 20 Y CB -1.543 36.888 38.460 -0.048 0.000 0.972 20 Y HN 0.153 nan 8.280 nan 0.000 0.504 21 Y N 1.209 121.362 120.300 -0.244 0.000 2.053 21 Y HA -0.366 4.184 4.550 0.000 0.000 0.277 21 Y C 2.393 177.975 175.900 -0.530 0.000 1.159 21 Y CA 2.482 60.391 58.100 -0.318 0.000 1.125 21 Y CB -0.801 37.654 38.460 -0.008 0.000 0.969 21 Y HN 0.165 nan 8.280 nan 0.000 0.492 22 N N 0.171 118.772 118.700 -0.166 0.000 2.381 22 N HA -0.142 4.598 4.740 0.000 0.000 0.182 22 N C 1.791 176.987 175.510 -0.524 0.000 1.025 22 N CA 1.025 53.927 53.050 -0.246 0.000 0.888 22 N CB -0.327 38.126 38.487 -0.056 0.000 0.965 22 N HN 0.545 nan 8.380 nan 0.000 0.438 23 A N 1.305 123.659 122.820 -0.775 0.000 1.854 23 A HA 0.091 4.411 4.320 0.000 0.000 0.214 23 A C 2.432 179.546 177.584 -0.784 0.000 1.192 23 A CA 1.551 53.043 52.037 -0.908 0.000 0.611 23 A CB -0.837 17.402 19.000 -1.268 0.000 0.832 23 A HN 0.265 nan 8.150 nan 0.000 0.442 24 A N -1.544 120.671 122.820 -1.009 0.000 1.859 24 A HA 0.176 4.496 4.320 0.000 0.000 0.218 24 A C 2.382 179.581 177.584 -0.640 0.000 1.209 24 A CA 2.702 54.226 52.037 -0.854 0.000 0.639 24 A CB -1.336 17.058 19.000 -1.011 0.000 0.835 24 A HN 2.097 nan 8.150 nan 0.000 0.450 25 G N -2.417 105.894 108.800 -0.816 0.000 2.176 25 G HA2 -0.251 3.709 3.960 0.000 0.000 0.232 25 G HA3 -0.251 3.709 3.960 0.000 0.000 0.232 25 G C 0.541 175.175 174.900 -0.442 0.000 0.986 25 G CA 0.707 45.440 45.100 -0.612 0.000 0.643 25 G HN 1.344 nan 8.290 nan 0.000 0.522 26 F N 2.112 121.877 119.950 -0.308 0.000 2.773 26 F HA 0.169 4.696 4.527 0.000 0.000 0.299 26 F C 1.530 177.228 175.800 -0.169 0.000 1.204 26 F CA 0.182 58.085 58.000 -0.162 0.000 1.454 26 F CB -0.757 38.139 39.000 -0.173 0.000 1.117 26 F HN 0.293 nan 8.300 nan 0.000 0.590 27 N N 1.270 119.886 118.700 -0.140 0.000 2.368 27 N HA -0.041 4.699 4.740 0.000 0.000 0.178 27 N C 1.134 176.442 175.510 -0.336 0.000 1.076 27 N CA 0.181 53.186 53.050 -0.075 0.000 0.889 27 N CB -0.335 38.111 38.487 -0.068 0.000 1.040 27 N HN 0.369 nan 8.380 nan 0.000 0.463 28 K N 0.124 120.093 120.400 -0.719 0.000 2.362 28 K HA -0.041 4.279 4.320 0.000 0.000 0.200 28 K C 0.644 176.836 176.600 -0.680 0.000 1.046 28 K CA 0.884 56.420 56.287 -1.251 0.000 0.952 28 K CB -0.139 31.538 32.500 -1.371 0.000 0.753 28 K HN 0.197 nan 8.250 nan 0.000 0.466 29 Y N -0.357 119.775 120.300 -0.280 0.000 2.500 29 Y HA 0.115 4.666 4.550 0.000 0.000 0.270 29 Y C 1.526 177.372 175.900 -0.091 0.000 1.134 29 Y CA 0.502 58.513 58.100 -0.147 0.000 1.293 29 Y CB 0.861 39.253 38.460 -0.114 0.000 1.063 29 Y HN 0.211 nan 8.280 nan 0.000 0.534 30 G N 0.810 109.644 108.800 0.057 0.000 2.141 30 G HA2 -0.237 3.723 3.960 0.000 0.000 0.231 30 G HA3 -0.237 3.723 3.960 0.000 0.000 0.231 30 G C -0.085 174.871 174.900 0.094 0.000 0.984 30 G CA 0.171 45.321 45.100 0.083 0.000 0.660 30 G HN 0.360 nan 8.290 nan 0.000 0.525 31 L N -2.250 119.038 121.223 0.109 0.000 2.334 31 L HA 0.920 5.260 4.340 0.000 0.000 0.276 31 L C 0.836 177.762 176.870 0.094 0.000 1.014 31 L CA -1.733 53.150 54.840 0.072 0.000 0.815 31 L CB 1.064 43.118 42.059 -0.009 0.000 1.268 31 L HN -0.105 nan 8.230 nan 0.000 0.428 32 M N 1.613 121.269 119.600 0.093 0.000 2.207 32 M HA 0.141 4.621 4.480 0.000 0.000 0.311 32 M C 1.356 177.533 176.300 -0.206 0.000 1.127 32 M CA 0.306 55.662 55.300 0.092 0.000 1.181 32 M CB 0.155 32.860 32.600 0.175 0.000 1.409 32 M HN 0.845 nan 8.290 nan 0.000 0.461 33 R N 0.798 121.172 120.500 -0.210 0.000 2.097 33 R HA -0.202 4.138 4.340 0.000 0.000 0.236 33 R C 1.064 177.111 176.300 -0.422 0.000 1.135 33 R CA 2.457 58.242 56.100 -0.525 0.000 0.934 33 R CB -0.180 30.100 30.300 -0.033 0.000 0.846 33 R HN 0.658 nan 8.270 nan 0.000 0.431 34 D N 0.567 120.778 120.400 -0.314 0.000 2.265 34 D HA -0.132 4.508 4.640 0.000 0.000 0.208 34 D C 0.813 176.991 176.300 -0.203 0.000 0.977 34 D CA 1.088 54.866 54.000 -0.369 0.000 0.871 34 D CB -0.225 40.083 40.800 -0.819 0.000 0.925 34 D HN 0.292 nan 8.370 nan 0.000 0.485 35 D N -1.223 119.110 120.400 -0.112 0.000 2.352 35 D HA -0.032 4.608 4.640 0.000 0.000 0.232 35 D C 1.612 177.838 176.300 -0.124 0.000 1.055 35 D CA 0.717 54.707 54.000 -0.017 0.000 0.891 35 D CB 0.099 40.898 40.800 -0.003 0.000 0.897 35 D HN 0.368 nan 8.370 nan 0.000 0.529 36 T N -2.851 111.581 114.554 -0.203 0.000 2.975 36 T HA 0.150 4.500 4.350 0.000 0.000 0.261 36 T C 1.125 175.773 174.700 -0.087 0.000 0.984 36 T CA -0.394 61.598 62.100 -0.179 0.000 0.911 36 T CB -0.073 68.611 68.868 -0.307 0.000 1.127 36 T HN 0.071 nan 8.240 nan 0.000 0.514 37 I N 1.901 122.421 120.570 -0.083 0.000 2.752 37 I HA 0.211 4.381 4.170 0.000 0.000 0.289 37 I C 0.485 176.626 176.117 0.040 0.000 1.197 37 I CA -0.830 60.459 61.300 -0.019 0.000 1.432 37 I CB -0.119 37.855 38.000 -0.043 0.000 1.359 37 I HN 0.074 nan 8.210 nan 0.000 0.571 38 Y N 6.266 126.544 120.300 -0.037 0.000 2.632 38 Y HA -0.001 4.549 4.550 0.000 0.000 0.329 38 Y C 0.618 176.508 175.900 -0.016 0.000 1.174 38 Y CA -0.497 57.587 58.100 -0.026 0.000 1.469 38 Y CB 0.228 38.676 38.460 -0.019 0.000 1.242 38 Y HN 0.594 nan 8.280 nan 0.000 0.540 39 E N 5.877 125.769 120.200 -0.513 0.000 2.323 39 E HA -0.049 4.301 4.350 0.000 0.000 0.313 39 E C -0.065 176.085 176.600 -0.750 0.000 1.236 39 E CA -0.249 55.846 56.400 -0.507 0.000 1.333 39 E CB -0.705 28.855 29.700 -0.233 0.000 1.138 39 E HN 0.651 nan 8.360 nan 0.000 0.492 40 N N 0.158 118.431 118.700 -0.711 0.000 2.332 40 N HA -0.037 4.703 4.740 0.000 0.000 0.282 40 N C 0.521 175.901 175.510 -0.217 0.000 1.288 40 N CA -0.325 52.457 53.050 -0.447 0.000 0.949 40 N CB 0.396 38.746 38.487 -0.229 0.000 1.108 40 N HN -0.176 nan 8.380 nan 0.000 0.542 41 D N -0.857 119.473 120.400 -0.118 0.000 2.116 41 D HA -0.143 4.497 4.640 0.000 0.000 0.193 41 D C 1.022 177.286 176.300 -0.060 0.000 0.998 41 D CA 1.367 55.325 54.000 -0.071 0.000 0.836 41 D CB -0.394 40.383 40.800 -0.038 0.000 0.951 41 D HN 0.509 nan 8.370 nan 0.000 0.449 42 D N -0.071 120.297 120.400 -0.053 0.000 2.087 42 D HA -0.108 4.532 4.640 0.000 0.000 0.192 42 D C 2.317 178.595 176.300 -0.037 0.000 0.993 42 D CA 0.670 54.650 54.000 -0.033 0.000 0.828 42 D CB -0.569 40.218 40.800 -0.021 0.000 0.968 42 D HN 0.051 nan 8.370 nan 0.000 0.448 43 V N 1.212 121.090 119.914 -0.060 0.000 2.546 43 V HA -0.256 3.864 4.120 0.000 0.000 0.254 43 V C 2.301 178.369 176.094 -0.044 0.000 1.076 43 V CA 1.546 63.815 62.300 -0.052 0.000 1.087 43 V CB -0.427 31.342 31.823 -0.090 0.000 0.674 43 V HN 0.207 nan 8.190 nan 0.000 0.470 44 K N -0.174 120.188 120.400 -0.065 0.000 2.025 44 K HA -0.207 4.113 4.320 0.000 0.000 0.207 44 K C 2.257 178.836 176.600 -0.035 0.000 1.049 44 K CA 1.574 57.832 56.287 -0.048 0.000 0.933 44 K CB -0.150 32.314 32.500 -0.060 0.000 0.714 44 K HN 0.403 nan 8.250 nan 0.000 0.438 45 E N 1.335 121.514 120.200 -0.035 0.000 2.031 45 E HA -0.173 4.177 4.350 0.000 0.000 0.193 45 E C 1.776 178.356 176.600 -0.034 0.000 0.994 45 E CA 1.703 58.083 56.400 -0.033 0.000 0.800 45 E CB -0.313 29.374 29.700 -0.022 0.000 0.752 45 E HN 0.246 nan 8.360 nan 0.000 0.447 46 A N 1.019 123.832 122.820 -0.012 0.000 1.881 46 A HA -0.257 4.063 4.320 0.000 0.000 0.219 46 A C 2.433 179.988 177.584 -0.048 0.000 1.215 46 A CA 2.297 54.337 52.037 0.005 0.000 0.648 46 A CB -1.135 17.892 19.000 0.045 0.000 0.832 46 A HN 0.422 nan 8.150 nan 0.000 0.455 47 I N -1.429 119.136 120.570 -0.008 0.000 2.361 47 I HA -0.230 3.940 4.170 0.000 0.000 0.251 47 I C 2.648 178.731 176.117 -0.057 0.000 1.133 47 I CA 1.673 62.988 61.300 0.025 0.000 1.413 47 I CB -0.416 37.657 38.000 0.121 0.000 1.073 47 I HN 0.346 nan 8.210 nan 0.000 0.424 48 R N 1.215 121.658 120.500 -0.094 0.000 2.189 48 R HA -0.073 4.267 4.340 0.000 0.000 0.223 48 R C 2.241 178.421 176.300 -0.200 0.000 1.092 48 R CA 0.961 56.962 56.100 -0.165 0.000 0.989 48 R CB 0.036 30.264 30.300 -0.120 0.000 0.876 48 R HN 0.326 nan 8.270 nan 0.000 0.457 49 R N -0.439 119.931 120.500 -0.218 0.000 2.210 49 R HA 0.051 4.391 4.340 0.000 0.000 0.203 49 R C 0.237 176.252 176.300 -0.474 0.000 1.010 49 R CA -0.238 55.700 56.100 -0.270 0.000 1.008 49 R CB -0.053 30.123 30.300 -0.207 0.000 0.923 49 R HN 0.039 nan 8.270 nan 0.000 0.469 50 L N 2.748 123.646 121.223 -0.542 0.000 2.559 50 L HA 0.025 4.365 4.340 0.000 0.000 0.282 50 L C -2.148 174.574 176.870 -0.245 0.000 1.232 50 L CA -1.102 53.422 54.840 -0.526 0.000 0.885 50 L CB 0.251 42.198 42.059 -0.186 0.000 1.131 50 L HN -0.124 nan 8.230 nan 0.000 0.498 51 P HA -0.003 nan 4.420 nan 0.000 0.268 51 P C 0.182 177.474 177.300 -0.014 0.000 1.208 51 P CA -0.125 62.956 63.100 -0.032 0.000 0.777 51 P CB 0.480 32.208 31.700 0.046 0.000 0.875 52 E N 1.672 121.865 120.200 -0.013 0.000 2.153 52 E HA -0.258 4.092 4.350 0.000 0.000 0.194 52 E C 1.282 177.910 176.600 0.046 0.000 0.988 52 E CA 1.013 57.426 56.400 0.021 0.000 0.811 52 E CB -0.125 29.574 29.700 -0.002 0.000 0.746 52 E HN 0.337 nan 8.360 nan 0.000 0.466 53 N N 0.972 119.685 118.700 0.022 0.000 2.005 53 N HA -0.244 4.496 4.740 0.000 0.000 0.199 53 N C 2.111 177.619 175.510 -0.003 0.000 1.054 53 N CA 1.785 54.841 53.050 0.011 0.000 0.864 53 N CB -0.723 37.772 38.487 0.014 0.000 1.063 53 N HN 0.247 nan 8.380 nan 0.000 0.428 54 L N -0.297 120.915 121.223 -0.017 0.000 2.013 54 L HA -0.231 4.109 4.340 0.000 0.000 0.212 54 L C 2.484 179.275 176.870 -0.132 0.000 1.073 54 L CA 1.465 56.241 54.840 -0.106 0.000 0.753 54 L CB -0.864 41.133 42.059 -0.102 0.000 0.890 54 L HN 0.154 nan 8.230 nan 0.000 0.432 55 Y N 1.475 121.683 120.300 -0.152 0.000 2.081 55 Y HA -0.344 4.206 4.550 0.000 0.000 0.280 55 Y C 2.521 178.365 175.900 -0.093 0.000 1.163 55 Y CA 2.016 60.039 58.100 -0.129 0.000 1.135 55 Y CB -0.374 38.031 38.460 -0.093 0.000 0.970 55 Y HN 0.247 nan 8.280 nan 0.000 0.498 56 D N -0.247 120.155 120.400 0.005 0.000 2.144 56 D HA -0.177 4.463 4.640 0.000 0.000 0.199 56 D C 1.735 177.994 176.300 -0.068 0.000 0.984 56 D CA 1.464 55.435 54.000 -0.048 0.000 0.834 56 D CB -0.300 40.511 40.800 0.017 0.000 0.955 56 D HN 0.489 nan 8.370 nan 0.000 0.465 57 D N 0.817 121.173 120.400 -0.073 0.000 2.087 57 D HA -0.173 4.467 4.640 0.000 0.000 0.192 57 D C 2.101 178.360 176.300 -0.068 0.000 0.993 57 D CA 0.756 54.730 54.000 -0.043 0.000 0.828 57 D CB -0.208 40.543 40.800 -0.082 0.000 0.968 57 D HN 0.215 nan 8.370 nan 0.000 0.448 58 R N 0.305 120.668 120.500 -0.228 0.000 2.083 58 R HA -0.184 4.156 4.340 0.000 0.000 0.237 58 R C 2.305 178.487 176.300 -0.198 0.000 1.137 58 R CA 1.495 57.443 56.100 -0.254 0.000 0.951 58 R CB -0.386 29.675 30.300 -0.398 0.000 0.851 58 R HN 0.061 nan 8.270 nan 0.000 0.434 59 M N 0.281 119.715 119.600 -0.277 0.000 2.073 59 M HA -0.207 4.273 4.480 0.000 0.000 0.258 59 M C 1.882 178.150 176.300 -0.054 0.000 1.070 59 M CA 1.816 56.977 55.300 -0.231 0.000 1.103 59 M CB -0.680 31.755 32.600 -0.275 0.000 1.321 59 M HN 0.288 nan 8.290 nan 0.000 0.405 60 F N 0.503 120.373 119.950 -0.134 0.000 2.075 60 F HA -0.170 4.357 4.527 0.000 0.000 0.297 60 F C 2.196 177.960 175.800 -0.059 0.000 1.113 60 F CA 1.862 59.816 58.000 -0.078 0.000 1.218 60 F CB -0.645 38.320 39.000 -0.058 0.000 0.984 60 F HN 0.104 nan 8.300 nan 0.000 0.472 61 R N 0.566 120.965 120.500 -0.169 0.000 2.122 61 R HA -0.236 4.104 4.340 0.000 0.000 0.236 61 R C 2.342 178.493 176.300 -0.248 0.000 1.129 61 R CA 2.468 58.417 56.100 -0.252 0.000 0.925 61 R CB -1.149 29.101 30.300 -0.082 0.000 0.850 61 R HN 0.366 nan 8.270 nan 0.000 0.431 62 I N 0.956 121.427 120.570 -0.164 0.000 2.236 62 I HA -0.359 3.811 4.170 0.000 0.000 0.249 62 I C 2.699 178.718 176.117 -0.163 0.000 1.102 62 I CA 1.547 62.759 61.300 -0.147 0.000 1.365 62 I CB -0.338 37.589 38.000 -0.121 0.000 1.051 62 I HN 0.279 nan 8.210 nan 0.000 0.420 63 K N 0.977 121.272 120.400 -0.177 0.000 2.103 63 K HA -0.155 4.165 4.320 0.000 0.000 0.204 63 K C 2.393 178.873 176.600 -0.201 0.000 1.052 63 K CA 0.816 57.016 56.287 -0.145 0.000 0.945 63 K CB -0.067 32.391 32.500 -0.071 0.000 0.722 63 K HN 0.096 nan 8.250 nan 0.000 0.443 64 R N 0.273 120.544 120.500 -0.382 0.000 2.152 64 R HA -0.084 4.256 4.340 0.000 0.000 0.232 64 R C 1.881 178.081 176.300 -0.166 0.000 1.117 64 R CA 1.239 57.117 56.100 -0.370 0.000 0.981 64 R CB -0.127 29.777 30.300 -0.660 0.000 0.870 64 R HN 0.304 nan 8.270 nan 0.000 0.451 65 A N 0.802 123.532 122.820 -0.149 0.000 1.898 65 A HA -0.037 4.283 4.320 0.000 0.000 0.214 65 A C 2.197 179.715 177.584 -0.111 0.000 1.183 65 A CA 0.593 52.584 52.037 -0.078 0.000 0.622 65 A CB -0.367 18.545 19.000 -0.147 0.000 0.824 65 A HN 0.265 nan 8.150 nan 0.000 0.444 66 L N -0.154 120.990 121.223 -0.131 0.000 2.079 66 L HA -0.203 4.137 4.340 0.000 0.000 0.210 66 L C 2.438 179.275 176.870 -0.054 0.000 1.081 66 L CA 1.760 56.535 54.840 -0.108 0.000 0.752 66 L CB -0.590 41.416 42.059 -0.090 0.000 0.896 66 L HN 0.518 nan 8.230 nan 0.000 0.433 67 D N 0.304 120.680 120.400 -0.041 0.000 2.123 67 D HA -0.157 4.483 4.640 0.000 0.000 0.200 67 D C 2.207 178.521 176.300 0.022 0.000 0.976 67 D CA 1.003 54.996 54.000 -0.011 0.000 0.831 67 D CB 0.297 41.087 40.800 -0.016 0.000 0.974 67 D HN 0.101 nan 8.370 nan 0.000 0.469 68 L N 1.658 122.912 121.223 0.052 0.000 1.970 68 L HA -0.182 4.159 4.340 0.000 0.000 0.212 68 L C 2.328 179.281 176.870 0.137 0.000 1.071 68 L CA 1.570 56.475 54.840 0.107 0.000 0.751 68 L CB -1.628 40.550 42.059 0.198 0.000 0.889 68 L HN 0.129 nan 8.230 nan 0.000 0.432 69 N N -0.815 117.994 118.700 0.182 0.000 2.184 69 N HA -0.270 4.470 4.740 0.000 0.000 0.190 69 N C 1.845 177.386 175.510 0.051 0.000 1.011 69 N CA 1.560 54.688 53.050 0.130 0.000 0.867 69 N CB -0.213 38.237 38.487 -0.061 0.000 0.993 69 N HN 0.315 nan 8.380 nan 0.000 0.433 70 M N -0.040 119.575 119.600 0.024 0.000 2.229 70 M HA -0.045 4.435 4.480 0.000 0.000 0.264 70 M C 1.010 177.323 176.300 0.021 0.000 1.063 70 M CA 1.364 56.671 55.300 0.012 0.000 1.114 70 M CB -0.129 32.472 32.600 0.002 0.000 1.387 70 M HN 0.214 nan 8.290 nan 0.000 0.420 71 R N -0.131 120.389 120.500 0.032 0.000 2.317 71 R HA 0.075 4.415 4.340 0.000 0.000 0.208 71 R C 0.117 176.436 176.300 0.031 0.000 0.914 71 R CA 0.010 56.127 56.100 0.028 0.000 1.060 71 R CB 0.292 30.608 30.300 0.028 0.000 1.015 71 R HN 0.380 nan 8.270 nan 0.000 0.498 72 Q N 0.288 120.114 119.800 0.044 0.000 2.503 72 Q HA -0.161 4.179 4.340 0.000 0.000 0.267 72 Q C -0.837 175.177 176.000 0.024 0.000 1.030 72 Q CA 1.156 56.983 55.803 0.039 0.000 1.041 72 Q CB -1.698 27.054 28.738 0.023 0.000 1.406 72 Q HN 0.457 nan 8.270 nan 0.000 0.524 73 Q N 0.024 119.840 119.800 0.026 0.000 2.397 73 Q HA 0.750 5.090 4.340 0.000 0.000 0.275 73 Q C 0.806 176.780 176.000 -0.043 0.000 1.090 73 Q CA -0.601 55.200 55.803 -0.003 0.000 0.809 73 Q CB 2.384 31.130 28.738 0.013 0.000 1.362 73 Q HN 0.354 nan 8.270 nan 0.000 0.431 74 I N -2.108 118.403 120.570 -0.099 0.000 3.830 74 I HA 0.553 4.723 4.170 0.000 0.000 0.272 74 I C -0.515 175.581 176.117 -0.036 0.000 1.333 74 I CA -1.229 59.950 61.300 -0.201 0.000 1.006 74 I CB 0.526 38.320 38.000 -0.342 0.000 1.472 74 I HN 0.277 nan 8.210 nan 0.000 0.604 75 L N 1.327 122.552 121.223 0.004 0.000 2.325 75 L HA 0.591 4.932 4.340 0.000 0.000 0.279 75 L C -2.392 174.701 176.870 0.372 0.000 1.054 75 L CA -2.058 52.874 54.840 0.154 0.000 0.804 75 L CB 0.589 42.732 42.059 0.139 0.000 1.200 75 L HN 0.387 nan 8.230 nan 0.000 0.436 76 P HA 0.025 nan 4.420 nan 0.000 0.265 76 P C 0.274 177.521 177.300 -0.087 0.000 1.193 76 P CA 0.004 63.161 63.100 0.094 0.000 0.765 76 P CB 0.467 32.184 31.700 0.029 0.000 0.823 77 K N 2.882 122.964 120.400 -0.531 0.000 2.117 77 K HA -0.341 3.979 4.320 0.000 0.000 0.215 77 K C 1.268 177.436 176.600 -0.719 0.000 1.053 77 K CA 2.160 57.649 56.287 -1.330 0.000 0.935 77 K CB -0.118 31.831 32.500 -0.918 0.000 0.719 77 K HN 0.383 nan 8.250 nan 0.000 0.460 78 E N 0.653 120.670 120.200 -0.305 0.000 2.033 78 E HA -0.224 4.126 4.350 0.000 0.000 0.199 78 E C 1.995 178.593 176.600 -0.004 0.000 1.011 78 E CA 1.824 58.150 56.400 -0.123 0.000 0.815 78 E CB -0.164 29.501 29.700 -0.059 0.000 0.755 78 E HN 0.438 nan 8.360 nan 0.000 0.451 79 Q N -0.591 119.256 119.800 0.079 0.000 2.541 79 Q HA -0.093 4.247 4.340 0.000 0.000 0.215 79 Q C -0.433 175.765 176.000 0.329 0.000 0.977 79 Q CA -0.023 55.892 55.803 0.186 0.000 0.934 79 Q CB -0.026 28.818 28.738 0.176 0.000 0.988 79 Q HN 0.268 nan 8.270 nan 0.000 0.521 80 W N 2.392 123.716 121.300 0.041 0.000 2.322 80 W HA 0.008 4.668 4.660 0.000 0.000 0.328 80 W C 0.731 177.311 176.519 0.102 0.000 1.395 80 W CA -0.573 56.807 57.345 0.059 0.000 1.267 80 W CB -0.279 29.205 29.460 0.039 0.000 1.259 80 W HN -0.068 nan 8.180 nan 0.000 0.560 81 T N 1.600 116.353 114.554 0.331 0.000 2.853 81 T HA 0.231 4.581 4.350 0.000 0.000 0.298 81 T C 0.115 175.016 174.700 0.335 0.000 0.978 81 T CA -0.651 61.624 62.100 0.291 0.000 1.152 81 T CB 0.521 69.567 68.868 0.297 0.000 0.914 81 T HN 0.293 nan 8.240 nan 0.000 0.539 82 K N 2.759 123.292 120.400 0.223 0.000 2.249 82 K HA 0.123 4.443 4.320 0.000 0.000 0.280 82 K C 0.687 177.300 176.600 0.022 0.000 1.033 82 K CA -0.683 55.707 56.287 0.173 0.000 0.946 82 K CB 0.579 33.150 32.500 0.118 0.000 1.005 82 K HN 0.653 nan 8.250 nan 0.000 0.469 83 Y N 3.776 123.894 120.300 -0.303 0.000 1.967 83 Y HA -0.384 4.166 4.550 0.000 0.000 0.255 83 Y C 1.985 177.658 175.900 -0.378 0.000 1.197 83 Y CA 2.481 60.105 58.100 -0.794 0.000 1.088 83 Y CB -0.090 38.043 38.460 -0.545 0.000 0.917 83 Y HN 0.730 nan 8.280 nan 0.000 0.497 84 E N 0.368 120.427 120.200 -0.236 0.000 2.501 84 E HA -0.210 4.141 4.350 0.000 0.000 0.203 84 E C 0.913 177.406 176.600 -0.179 0.000 1.072 84 E CA 1.636 57.883 56.400 -0.254 0.000 0.885 84 E CB -0.529 29.157 29.700 -0.023 0.000 0.813 84 E HN 0.789 nan 8.360 nan 0.000 0.556 85 E N 0.708 120.831 120.200 -0.129 0.000 2.526 85 E HA 0.033 4.383 4.350 0.000 0.000 0.208 85 E C -0.076 176.509 176.600 -0.025 0.000 0.997 85 E CA -0.320 56.052 56.400 -0.046 0.000 0.961 85 E CB 0.382 30.093 29.700 0.018 0.000 1.030 85 E HN 0.132 nan 8.360 nan 0.000 0.483 86 D N 2.185 122.536 120.400 -0.081 0.000 2.401 86 D HA 0.016 4.656 4.640 0.000 0.000 0.254 86 D C -0.206 176.093 176.300 -0.001 0.000 1.192 86 D CA -0.047 53.965 54.000 0.020 0.000 0.885 86 D CB 1.115 41.951 40.800 0.060 0.000 1.147 86 D HN -0.127 nan 8.370 nan 0.000 0.478 87 V N 3.361 123.315 119.914 0.067 0.000 2.334 87 V HA 0.369 4.490 4.120 0.000 0.000 0.267 87 V C -2.089 174.038 176.094 0.054 0.000 1.040 87 V CA -1.740 60.603 62.300 0.072 0.000 0.866 87 V CB 0.976 32.876 31.823 0.128 0.000 1.019 87 V HN 0.427 nan 8.190 nan 0.000 0.468 88 P HA 0.060 nan 4.420 nan 0.000 0.241 88 P C 0.213 177.472 177.300 -0.070 0.000 1.760 88 P CA -0.068 62.969 63.100 -0.104 0.000 1.081 88 P CB -0.273 31.384 31.700 -0.072 0.000 1.975 89 Y N 1.041 121.374 120.300 0.055 0.000 2.509 89 Y HA 0.034 4.584 4.550 0.000 0.000 0.293 89 Y C 1.456 177.467 175.900 0.185 0.000 1.133 89 Y CA 0.504 58.664 58.100 0.101 0.000 1.283 89 Y CB -0.786 37.730 38.460 0.092 0.000 1.001 89 Y HN 0.124 nan 8.280 nan 0.000 0.555 90 L N 0.135 121.306 121.223 -0.087 0.000 2.609 90 L HA 0.234 4.574 4.340 0.000 0.000 0.230 90 L C 2.200 179.135 176.870 0.107 0.000 1.064 90 L CA 0.881 55.823 54.840 0.170 0.000 0.873 90 L CB -0.491 41.578 42.059 0.017 0.000 1.139 90 L HN 0.239 nan 8.230 nan 0.000 0.490 91 E N 0.306 120.481 120.200 -0.040 0.000 2.136 91 E HA -0.257 4.094 4.350 0.000 0.000 0.202 91 E C -0.745 175.843 176.600 -0.021 0.000 1.019 91 E CA 2.030 58.410 56.400 -0.033 0.000 0.819 91 E CB -0.664 29.001 29.700 -0.059 0.000 0.739 91 E HN 0.376 nan 8.360 nan 0.000 0.458 92 P HA -0.163 nan 4.420 nan 0.000 0.214 92 P C 0.640 177.860 177.300 -0.133 0.000 1.163 92 P CA 1.474 64.479 63.100 -0.159 0.000 0.883 92 P CB -0.161 31.352 31.700 -0.310 0.000 0.788 93 Y N -0.777 119.529 120.300 0.010 0.000 2.049 93 Y HA -0.173 4.377 4.550 0.000 0.000 0.277 93 Y C 2.327 178.228 175.900 0.001 0.000 1.143 93 Y CA 0.965 59.072 58.100 0.012 0.000 1.115 93 Y CB -1.686 36.793 38.460 0.032 0.000 0.975 93 Y HN -0.181 nan 8.280 nan 0.000 0.487 94 L N 0.811 122.145 121.223 0.186 0.000 2.103 94 L HA -0.301 4.039 4.340 0.000 0.000 0.215 94 L C 1.917 178.815 176.870 0.048 0.000 1.080 94 L CA 1.864 56.754 54.840 0.084 0.000 0.764 94 L CB -0.710 41.376 42.059 0.045 0.000 0.890 94 L HN 0.175 nan 8.230 nan 0.000 0.435 95 K N -0.778 119.641 120.400 0.032 0.000 2.001 95 K HA -0.227 4.093 4.320 0.000 0.000 0.208 95 K C 2.058 178.667 176.600 0.014 0.000 1.048 95 K CA 1.533 57.827 56.287 0.011 0.000 0.932 95 K CB -0.211 32.283 32.500 -0.010 0.000 0.715 95 K HN 0.326 nan 8.250 nan 0.000 0.437 96 E N 1.114 121.325 120.200 0.019 0.000 2.085 96 E HA -0.156 4.194 4.350 0.000 0.000 0.194 96 E C 1.785 178.401 176.600 0.026 0.000 0.994 96 E CA 1.121 57.532 56.400 0.019 0.000 0.801 96 E CB -0.154 29.561 29.700 0.025 0.000 0.743 96 E HN 0.015 nan 8.360 nan 0.000 0.453 97 V N 0.865 120.803 119.914 0.040 0.000 2.282 97 V HA -0.297 3.823 4.120 0.000 0.000 0.249 97 V C 2.411 178.516 176.094 0.017 0.000 1.057 97 V CA 2.121 64.438 62.300 0.029 0.000 1.032 97 V CB -0.498 31.346 31.823 0.033 0.000 0.645 97 V HN 0.357 nan 8.190 nan 0.000 0.447 98 I N 0.423 121.003 120.570 0.017 0.000 2.315 98 I HA -0.224 3.946 4.170 0.000 0.000 0.248 98 I C 2.684 178.810 176.117 0.014 0.000 1.117 98 I CA 1.832 63.141 61.300 0.013 0.000 1.404 98 I CB -0.460 37.548 38.000 0.012 0.000 1.071 98 I HN 0.412 nan 8.210 nan 0.000 0.419 99 R N 0.908 121.416 120.500 0.014 0.000 2.200 99 R HA -0.006 4.334 4.340 0.000 0.000 0.208 99 R C 1.704 178.012 176.300 0.014 0.000 1.033 99 R CA 0.663 56.772 56.100 0.015 0.000 1.000 99 R CB -0.419 29.889 30.300 0.012 0.000 0.906 99 R HN 0.330 nan 8.270 nan 0.000 0.462 100 E N 1.111 121.316 120.200 0.008 0.000 2.077 100 E HA -0.162 4.188 4.350 0.000 0.000 0.193 100 E C 2.112 178.712 176.600 0.001 0.000 0.989 100 E CA 1.002 57.401 56.400 -0.002 0.000 0.800 100 E CB 0.002 29.699 29.700 -0.004 0.000 0.746 100 E HN 0.311 nan 8.360 nan 0.000 0.452 101 R N 1.158 121.662 120.500 0.007 0.000 2.062 101 R HA -0.122 4.218 4.340 0.000 0.000 0.231 101 R C 2.066 178.381 176.300 0.026 0.000 1.136 101 R CA 1.430 57.537 56.100 0.012 0.000 0.948 101 R CB 0.046 30.352 30.300 0.011 0.000 0.845 101 R HN -0.023 nan 8.270 nan 0.000 0.430 102 K N 0.333 120.750 120.400 0.029 0.000 2.211 102 K HA -0.219 4.101 4.320 0.000 0.000 0.204 102 K C 1.995 178.633 176.600 0.063 0.000 1.047 102 K CA 1.600 57.911 56.287 0.040 0.000 0.935 102 K CB -0.099 32.421 32.500 0.034 0.000 0.728 102 K HN 0.387 nan 8.250 nan 0.000 0.452 103 E N 1.408 121.644 120.200 0.060 0.000 2.031 103 E HA -0.214 4.136 4.350 0.000 0.000 0.193 103 E C 1.955 178.637 176.600 0.137 0.000 0.994 103 E CA 1.211 57.669 56.400 0.096 0.000 0.800 103 E CB 0.143 29.868 29.700 0.041 0.000 0.752 103 E HN 0.231 nan 8.360 nan 0.000 0.447 104 R N 0.345 120.887 120.500 0.071 0.000 2.075 104 R HA -0.083 4.257 4.340 0.000 0.000 0.232 104 R C 2.413 178.782 176.300 0.115 0.000 1.126 104 R CA 1.474 57.624 56.100 0.082 0.000 0.963 104 R CB -0.242 30.073 30.300 0.024 0.000 0.858 104 R HN 0.277 nan 8.270 nan 0.000 0.435 105 E N 0.056 120.303 120.200 0.079 0.000 2.267 105 E HA -0.234 4.116 4.350 0.000 0.000 0.197 105 E C 2.217 178.867 176.600 0.084 0.000 0.998 105 E CA 1.571 58.012 56.400 0.068 0.000 0.830 105 E CB 0.076 29.805 29.700 0.047 0.000 0.751 105 E HN 0.587 nan 8.360 nan 0.000 0.491 106 E N 0.294 120.564 120.200 0.118 0.000 2.045 106 E HA -0.118 4.232 4.350 0.000 0.000 0.190 106 E C 1.389 178.070 176.600 0.134 0.000 0.968 106 E CA 0.651 57.118 56.400 0.110 0.000 0.813 106 E CB -1.155 28.617 29.700 0.120 0.000 0.780 106 E HN 0.273 nan 8.360 nan 0.000 0.455 107 W N 1.802 123.103 121.300 0.001 0.000 2.304 107 W HA -0.108 4.552 4.660 0.000 0.000 0.315 107 W C 1.619 178.138 176.519 0.001 0.000 1.233 107 W CA 2.106 59.452 57.345 0.001 0.000 1.261 107 W CB -0.446 29.014 29.460 0.000 0.000 1.150 107 W HN 0.369 nan 8.180 nan 0.000 0.494 108 D N -0.626 119.911 120.400 0.229 0.000 2.403 108 D HA -0.063 4.577 4.640 0.000 0.000 0.227 108 D C 0.646 176.983 176.300 0.061 0.000 0.995 108 D CA 1.016 55.095 54.000 0.132 0.000 0.928 108 D CB -0.162 40.701 40.800 0.105 0.000 0.887 108 D HN 0.115 nan 8.370 nan 0.000 0.529 109 K N 0.000 120.419 120.400 0.032 0.000 2.780 109 K HA 0.000 4.320 4.320 0.000 0.000 0.191 109 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 109 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 109 K HN 0.000 nan 8.250 nan 0.000 0.543