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 3bcc_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 0.000 174.473 174.600 -0.212 0.000 1.055 10 S CA 0.000 58.121 58.200 -0.131 0.000 1.107 10 S CB 0.000 63.158 63.200 -0.070 0.000 0.593 11 R N 1.185 121.662 120.500 -0.038 0.000 2.275 11 R HA 0.559 4.899 4.340 0.000 0.000 0.326 11 R C -0.611 175.849 176.300 0.266 0.000 0.973 11 R CA -0.437 55.667 56.100 0.007 0.000 0.854 11 R CB -0.738 29.567 30.300 0.009 0.000 1.156 11 R HN 0.512 nan 8.270 nan 0.000 0.487 12 W N 2.891 124.190 121.300 -0.003 0.000 2.385 12 W HA -0.022 4.638 4.660 0.000 0.000 0.336 12 W C 0.423 176.953 176.519 0.018 0.000 1.351 12 W CA -0.694 56.656 57.345 0.008 0.000 1.295 12 W CB 0.481 29.946 29.460 0.009 0.000 1.239 12 W HN 0.579 nan 8.180 nan 0.000 0.565 13 L N 2.931 124.292 121.223 0.229 0.000 2.083 13 L HA -0.264 4.076 4.340 0.000 0.000 0.209 13 L C 2.436 179.375 176.870 0.115 0.000 1.083 13 L CA 1.777 56.693 54.840 0.125 0.000 0.752 13 L CB -1.127 40.963 42.059 0.052 0.000 0.899 13 L HN 0.499 nan 8.230 nan 0.000 0.433 14 E N 0.255 120.501 120.200 0.076 0.000 2.023 14 E HA -0.192 4.158 4.350 0.000 0.000 0.196 14 E C 2.304 178.974 176.600 0.117 0.000 1.003 14 E CA 1.803 58.246 56.400 0.073 0.000 0.809 14 E CB -1.010 28.690 29.700 0.000 0.000 0.755 14 E HN 0.297 nan 8.360 nan 0.000 0.449 15 G N 0.818 109.760 108.800 0.237 0.000 2.503 15 G HA2 -0.273 3.687 3.960 0.000 0.000 0.221 15 G HA3 -0.273 3.687 3.960 0.000 0.000 0.221 15 G C 1.790 176.762 174.900 0.120 0.000 1.131 15 G CA 1.320 46.522 45.100 0.169 0.000 0.756 15 G HN 0.364 nan 8.290 nan 0.000 0.572 16 I N 0.044 120.703 120.570 0.150 0.000 2.110 16 I HA -0.151 4.020 4.170 0.000 0.000 0.236 16 I C 3.048 179.302 176.117 0.228 0.000 1.068 16 I CA 1.160 62.576 61.300 0.194 0.000 1.333 16 I CB -0.338 37.769 38.000 0.177 0.000 1.054 16 I HN 0.102 nan 8.210 nan 0.000 0.402 17 R N 1.197 121.784 120.500 0.146 0.000 2.134 17 R HA -0.290 4.050 4.340 0.000 0.000 0.248 17 R C 2.611 178.894 176.300 -0.028 0.000 1.143 17 R CA 2.614 58.795 56.100 0.136 0.000 0.957 17 R CB -1.045 29.351 30.300 0.160 0.000 0.867 17 R HN 0.399 nan 8.270 nan 0.000 0.441 18 K N 1.522 121.721 120.400 -0.336 0.000 2.059 18 K HA -0.225 4.095 4.320 0.000 0.000 0.212 18 K C 1.540 178.123 176.600 -0.028 0.000 1.050 18 K CA 1.894 57.858 56.287 -0.538 0.000 0.927 18 K CB -1.778 30.500 32.500 -0.369 0.000 0.714 18 K HN 0.582 nan 8.250 nan 0.000 0.447 19 W N -0.582 120.677 121.300 -0.068 0.000 2.260 19 W HA -0.353 4.307 4.660 0.000 0.000 0.326 19 W C 2.078 178.607 176.519 0.017 0.000 1.229 19 W CA 1.924 59.267 57.345 -0.003 0.000 1.190 19 W CB -0.668 28.812 29.460 0.033 0.000 1.177 19 W HN 0.472 nan 8.180 nan 0.000 0.457 20 Y N 0.583 120.811 120.300 -0.118 0.000 2.096 20 Y HA -0.425 4.125 4.550 0.000 0.000 0.276 20 Y C 2.727 178.463 175.900 -0.272 0.000 1.209 20 Y CA 3.039 60.954 58.100 -0.307 0.000 1.137 20 Y CB -1.509 36.929 38.460 -0.037 0.000 0.956 20 Y HN 0.253 nan 8.280 nan 0.000 0.506 21 Y N 1.066 121.294 120.300 -0.121 0.000 2.081 21 Y HA -0.347 4.203 4.550 0.000 0.000 0.280 21 Y C 2.316 177.961 175.900 -0.425 0.000 1.163 21 Y CA 2.416 60.394 58.100 -0.204 0.000 1.135 21 Y CB -0.688 37.820 38.460 0.081 0.000 0.970 21 Y HN 0.188 nan 8.280 nan 0.000 0.498 22 N N 0.077 118.712 118.700 -0.108 0.000 2.331 22 N HA -0.089 4.651 4.740 0.000 0.000 0.180 22 N C 1.853 177.084 175.510 -0.464 0.000 1.019 22 N CA 0.989 53.928 53.050 -0.186 0.000 0.881 22 N CB -0.345 38.161 38.487 0.032 0.000 0.972 22 N HN 0.516 nan 8.380 nan 0.000 0.435 23 A N 1.317 123.708 122.820 -0.715 0.000 1.873 23 A HA 0.071 4.391 4.320 0.000 0.000 0.215 23 A C 2.396 179.512 177.584 -0.781 0.000 1.186 23 A CA 1.622 53.102 52.037 -0.929 0.000 0.616 23 A CB -0.684 17.438 19.000 -1.463 0.000 0.823 23 A HN 0.275 nan 8.150 nan 0.000 0.442 24 A N -1.169 121.104 122.820 -0.912 0.000 1.933 24 A HA 0.271 4.591 4.320 0.000 0.000 0.218 24 A C 2.121 179.369 177.584 -0.560 0.000 1.175 24 A CA 1.696 53.303 52.037 -0.717 0.000 0.628 24 A CB -1.404 17.183 19.000 -0.687 0.000 0.814 24 A HN 1.976 nan 8.150 nan 0.000 0.444 25 G N -0.912 107.465 108.800 -0.705 0.000 2.341 25 G HA2 -0.324 3.637 3.960 0.000 0.000 0.292 25 G HA3 -0.324 3.637 3.960 0.000 0.000 0.292 25 G C 0.342 175.016 174.900 -0.378 0.000 1.021 25 G CA 0.690 45.454 45.100 -0.561 0.000 0.905 25 G HN 1.259 nan 8.290 nan 0.000 0.508 26 F N -0.092 119.662 119.950 -0.328 0.000 2.789 26 F HA 0.159 4.686 4.527 0.000 0.000 0.300 26 F C 1.575 177.278 175.800 -0.162 0.000 1.132 26 F CA -0.231 57.653 58.000 -0.194 0.000 1.404 26 F CB -0.558 38.319 39.000 -0.204 0.000 1.114 26 F HN 0.276 nan 8.300 nan 0.000 0.584 27 N N 1.459 120.102 118.700 -0.095 0.000 2.412 27 N HA -0.080 4.660 4.740 0.000 0.000 0.184 27 N C 1.051 176.437 175.510 -0.206 0.000 1.101 27 N CA 0.309 53.368 53.050 0.016 0.000 0.881 27 N CB -0.300 38.202 38.487 0.025 0.000 0.969 27 N HN 0.403 nan 8.380 nan 0.000 0.459 28 K N -0.212 119.890 120.400 -0.496 0.000 2.228 28 K HA -0.013 4.307 4.320 0.000 0.000 0.202 28 K C 0.792 177.026 176.600 -0.611 0.000 1.051 28 K CA 0.781 56.425 56.287 -1.072 0.000 0.960 28 K CB -0.080 31.705 32.500 -1.191 0.000 0.743 28 K HN 0.160 nan 8.250 nan 0.000 0.458 29 Y N 0.128 120.266 120.300 -0.270 0.000 2.519 29 Y HA 0.080 4.630 4.550 0.000 0.000 0.287 29 Y C 1.290 177.139 175.900 -0.085 0.000 1.128 29 Y CA 0.690 58.702 58.100 -0.147 0.000 1.282 29 Y CB 0.597 38.990 38.460 -0.112 0.000 1.027 29 Y HN 0.201 nan 8.280 nan 0.000 0.551 30 G N 1.107 109.952 108.800 0.073 0.000 2.255 30 G HA2 -0.207 3.753 3.960 0.000 0.000 0.239 30 G HA3 -0.207 3.753 3.960 0.000 0.000 0.239 30 G C -0.415 174.549 174.900 0.107 0.000 1.083 30 G CA 0.144 45.306 45.100 0.102 0.000 0.826 30 G HN 0.385 nan 8.290 nan 0.000 0.493 31 L N -3.121 118.183 121.223 0.134 0.000 2.408 31 L HA 0.872 5.212 4.340 0.000 0.000 0.268 31 L C 0.575 177.508 176.870 0.105 0.000 0.986 31 L CA -1.783 53.108 54.840 0.086 0.000 0.820 31 L CB 1.419 43.476 42.059 -0.002 0.000 1.303 31 L HN -0.067 nan 8.230 nan 0.000 0.411 32 M N 1.918 121.587 119.600 0.115 0.000 2.245 32 M HA 0.118 4.598 4.480 0.000 0.000 0.312 32 M C 1.425 177.612 176.300 -0.189 0.000 1.070 32 M CA 0.417 55.782 55.300 0.107 0.000 1.162 32 M CB 0.194 32.867 32.600 0.122 0.000 1.448 32 M HN 0.882 nan 8.290 nan 0.000 0.446 33 R N 1.331 121.749 120.500 -0.137 0.000 2.171 33 R HA -0.239 4.101 4.340 0.000 0.000 0.232 33 R C 1.145 177.187 176.300 -0.430 0.000 1.116 33 R CA 2.899 58.742 56.100 -0.428 0.000 0.901 33 R CB -0.371 29.963 30.300 0.057 0.000 0.850 33 R HN 0.704 nan 8.270 nan 0.000 0.431 34 D N 0.566 120.758 120.400 -0.347 0.000 2.254 34 D HA -0.182 4.458 4.640 0.000 0.000 0.201 34 D C 1.194 177.346 176.300 -0.247 0.000 0.998 34 D CA 1.615 55.378 54.000 -0.394 0.000 0.885 34 D CB -0.344 39.979 40.800 -0.796 0.000 0.915 34 D HN 0.389 nan 8.370 nan 0.000 0.460 35 D N -0.948 119.349 120.400 -0.173 0.000 2.392 35 D HA -0.069 4.571 4.640 0.000 0.000 0.228 35 D C 1.975 178.192 176.300 -0.138 0.000 1.003 35 D CA 1.127 55.114 54.000 -0.021 0.000 0.917 35 D CB 0.041 40.845 40.800 0.008 0.000 0.890 35 D HN 0.452 nan 8.370 nan 0.000 0.532 36 T N -1.958 112.449 114.554 -0.245 0.000 3.056 36 T HA 0.069 4.419 4.350 0.000 0.000 0.243 36 T C 1.372 176.005 174.700 -0.111 0.000 0.995 36 T CA -0.358 61.607 62.100 -0.224 0.000 1.091 36 T CB -0.262 68.377 68.868 -0.381 0.000 0.990 36 T HN 0.125 nan 8.240 nan 0.000 0.464 37 I N 2.659 123.165 120.570 -0.106 0.000 3.310 37 I HA -0.060 4.110 4.170 0.000 0.000 0.345 37 I C 0.631 176.763 176.117 0.026 0.000 1.215 37 I CA -0.445 60.837 61.300 -0.029 0.000 1.472 37 I CB -0.583 37.388 38.000 -0.048 0.000 1.305 37 I HN 0.266 nan 8.210 nan 0.000 0.500 38 Y N 7.155 127.426 120.300 -0.048 0.000 2.903 38 Y HA -0.073 4.477 4.550 0.000 0.000 0.338 38 Y C 0.611 176.497 175.900 -0.023 0.000 1.265 38 Y CA -0.234 57.844 58.100 -0.037 0.000 1.532 38 Y CB 0.256 38.700 38.460 -0.028 0.000 1.293 38 Y HN 0.595 nan 8.280 nan 0.000 0.609 39 E N 5.599 125.529 120.200 -0.449 0.000 1.802 39 E HA 0.038 4.388 4.350 0.000 0.000 0.265 39 E C -0.522 175.610 176.600 -0.780 0.000 1.168 39 E CA -0.335 55.778 56.400 -0.479 0.000 1.033 39 E CB -0.514 29.067 29.700 -0.198 0.000 1.095 39 E HN 0.604 nan 8.360 nan 0.000 0.436 40 N N 0.774 119.056 118.700 -0.696 0.000 2.458 40 N HA 0.036 4.777 4.740 0.000 0.000 0.271 40 N C 0.421 175.802 175.510 -0.214 0.000 1.210 40 N CA -0.520 52.244 53.050 -0.477 0.000 0.978 40 N CB 0.731 39.032 38.487 -0.311 0.000 1.206 40 N HN -0.132 nan 8.380 nan 0.000 0.536 41 D N -0.299 120.025 120.400 -0.125 0.000 2.242 41 D HA -0.229 4.411 4.640 0.000 0.000 0.190 41 D C 0.807 177.072 176.300 -0.058 0.000 1.012 41 D CA 1.813 55.771 54.000 -0.069 0.000 0.875 41 D CB -0.287 40.491 40.800 -0.036 0.000 0.922 41 D HN 0.607 nan 8.370 nan 0.000 0.448 42 D N -0.280 120.088 120.400 -0.054 0.000 2.078 42 D HA -0.093 4.547 4.640 0.000 0.000 0.193 42 D C 2.407 178.688 176.300 -0.033 0.000 0.990 42 D CA 0.594 54.575 54.000 -0.032 0.000 0.827 42 D CB -0.572 40.214 40.800 -0.023 0.000 0.975 42 D HN 0.088 nan 8.370 nan 0.000 0.451 43 V N 1.406 121.285 119.914 -0.059 0.000 2.282 43 V HA -0.288 3.832 4.120 0.000 0.000 0.249 43 V C 2.351 178.424 176.094 -0.036 0.000 1.057 43 V CA 1.748 64.020 62.300 -0.048 0.000 1.032 43 V CB -0.450 31.317 31.823 -0.093 0.000 0.645 43 V HN 0.204 nan 8.190 nan 0.000 0.447 44 K N -0.095 120.268 120.400 -0.061 0.000 2.001 44 K HA -0.296 4.024 4.320 0.000 0.000 0.214 44 K C 2.237 178.821 176.600 -0.026 0.000 1.050 44 K CA 2.080 58.343 56.287 -0.040 0.000 0.934 44 K CB -0.318 32.151 32.500 -0.052 0.000 0.718 44 K HN 0.430 nan 8.250 nan 0.000 0.443 45 E N 1.063 121.247 120.200 -0.027 0.000 2.085 45 E HA -0.190 4.160 4.350 0.000 0.000 0.194 45 E C 1.715 178.308 176.600 -0.012 0.000 0.994 45 E CA 1.595 57.982 56.400 -0.021 0.000 0.801 45 E CB -0.233 29.459 29.700 -0.012 0.000 0.743 45 E HN 0.304 nan 8.360 nan 0.000 0.453 46 A N 0.959 123.784 122.820 0.007 0.000 1.834 46 A HA -0.201 4.119 4.320 0.000 0.000 0.216 46 A C 2.410 179.979 177.584 -0.025 0.000 1.203 46 A CA 2.002 54.062 52.037 0.038 0.000 0.621 46 A CB -1.093 17.947 19.000 0.067 0.000 0.841 46 A HN 0.372 nan 8.150 nan 0.000 0.446 47 I N -0.927 119.642 120.570 -0.001 0.000 2.399 47 I HA -0.269 3.901 4.170 0.000 0.000 0.254 47 I C 2.614 178.696 176.117 -0.058 0.000 1.146 47 I CA 1.722 63.029 61.300 0.012 0.000 1.412 47 I CB -0.359 37.700 38.000 0.098 0.000 1.076 47 I HN 0.359 nan 8.210 nan 0.000 0.432 48 R N 1.054 121.507 120.500 -0.079 0.000 2.316 48 R HA -0.019 4.321 4.340 0.000 0.000 0.202 48 R C 1.956 178.156 176.300 -0.166 0.000 1.029 48 R CA 0.580 56.596 56.100 -0.140 0.000 1.018 48 R CB 0.089 30.332 30.300 -0.094 0.000 0.888 48 R HN 0.327 nan 8.270 nan 0.000 0.471 49 R N -0.562 119.838 120.500 -0.166 0.000 2.312 49 R HA 0.104 4.444 4.340 0.000 0.000 0.205 49 R C -0.096 175.986 176.300 -0.363 0.000 0.904 49 R CA -0.376 55.619 56.100 -0.176 0.000 1.052 49 R CB 0.253 30.520 30.300 -0.054 0.000 1.014 49 R HN 0.001 nan 8.270 nan 0.000 0.503 50 L N 2.425 123.389 121.223 -0.430 0.000 2.485 50 L HA 0.095 4.435 4.340 0.000 0.000 0.275 50 L C -2.128 174.582 176.870 -0.266 0.000 1.207 50 L CA -1.459 53.092 54.840 -0.480 0.000 0.855 50 L CB 0.287 42.206 42.059 -0.234 0.000 1.114 50 L HN -0.131 nan 8.230 nan 0.000 0.485 51 P HA 0.038 nan 4.420 nan 0.000 0.271 51 P C 0.222 177.490 177.300 -0.053 0.000 1.216 51 P CA -0.176 62.882 63.100 -0.070 0.000 0.776 51 P CB 0.505 32.206 31.700 0.002 0.000 0.881 52 E N 2.400 122.573 120.200 -0.045 0.000 2.209 52 E HA -0.290 4.060 4.350 0.000 0.000 0.196 52 E C 1.158 177.776 176.600 0.030 0.000 0.993 52 E CA 1.067 57.462 56.400 -0.009 0.000 0.819 52 E CB -0.019 29.666 29.700 -0.024 0.000 0.745 52 E HN 0.357 nan 8.360 nan 0.000 0.477 53 N N 0.842 119.545 118.700 0.006 0.000 2.000 53 N HA -0.216 4.524 4.740 0.000 0.000 0.197 53 N C 2.055 177.558 175.510 -0.012 0.000 1.076 53 N CA 1.524 54.575 53.050 0.002 0.000 0.869 53 N CB -0.794 37.695 38.487 0.004 0.000 1.068 53 N HN 0.211 nan 8.380 nan 0.000 0.426 54 L N -0.029 121.170 121.223 -0.040 0.000 2.211 54 L HA -0.251 4.089 4.340 0.000 0.000 0.216 54 L C 2.395 179.160 176.870 -0.174 0.000 1.092 54 L CA 1.262 56.022 54.840 -0.133 0.000 0.767 54 L CB -0.635 41.324 42.059 -0.167 0.000 0.894 54 L HN 0.245 nan 8.230 nan 0.000 0.437 55 Y N 1.308 121.491 120.300 -0.195 0.000 2.070 55 Y HA -0.278 4.272 4.550 0.000 0.000 0.279 55 Y C 2.512 178.340 175.900 -0.120 0.000 1.134 55 Y CA 1.826 59.822 58.100 -0.173 0.000 1.113 55 Y CB -0.317 38.067 38.460 -0.128 0.000 0.981 55 Y HN 0.191 nan 8.280 nan 0.000 0.487 56 D N 0.066 120.467 120.400 0.002 0.000 2.182 56 D HA -0.189 4.452 4.640 0.000 0.000 0.201 56 D C 1.595 177.850 176.300 -0.075 0.000 0.986 56 D CA 1.531 55.497 54.000 -0.057 0.000 0.847 56 D CB -0.258 40.549 40.800 0.011 0.000 0.942 56 D HN 0.482 nan 8.370 nan 0.000 0.467 57 D N 0.897 121.252 120.400 -0.075 0.000 2.106 57 D HA -0.178 4.462 4.640 0.000 0.000 0.194 57 D C 2.053 178.314 176.300 -0.064 0.000 0.988 57 D CA 0.750 54.728 54.000 -0.038 0.000 0.845 57 D CB -0.430 40.329 40.800 -0.069 0.000 0.990 57 D HN 0.189 nan 8.370 nan 0.000 0.448 58 R N 0.290 120.657 120.500 -0.221 0.000 2.159 58 R HA -0.270 4.070 4.340 0.000 0.000 0.249 58 R C 2.269 178.459 176.300 -0.184 0.000 1.136 58 R CA 2.133 58.088 56.100 -0.242 0.000 0.951 58 R CB -0.498 29.557 30.300 -0.410 0.000 0.876 58 R HN 0.110 nan 8.270 nan 0.000 0.440 59 M N 0.204 119.639 119.600 -0.274 0.000 2.399 59 M HA -0.242 4.238 4.480 0.000 0.000 0.263 59 M C 1.970 178.249 176.300 -0.035 0.000 1.067 59 M CA 2.198 57.370 55.300 -0.213 0.000 1.084 59 M CB -0.915 31.541 32.600 -0.240 0.000 1.252 59 M HN 0.314 nan 8.290 nan 0.000 0.454 60 F N 0.776 120.652 119.950 -0.124 0.000 2.085 60 F HA -0.327 4.200 4.527 0.000 0.000 0.299 60 F C 2.233 178.007 175.800 -0.044 0.000 1.096 60 F CA 2.302 60.262 58.000 -0.067 0.000 1.227 60 F CB -0.696 38.274 39.000 -0.050 0.000 0.983 60 F HN 0.204 nan 8.300 nan 0.000 0.482 61 R N 0.135 120.561 120.500 -0.123 0.000 2.117 61 R HA -0.198 4.142 4.340 0.000 0.000 0.243 61 R C 2.337 178.524 176.300 -0.189 0.000 1.143 61 R CA 2.055 58.028 56.100 -0.211 0.000 0.968 61 R CB -0.653 29.616 30.300 -0.052 0.000 0.863 61 R HN 0.408 nan 8.270 nan 0.000 0.444 62 I N 0.519 121.009 120.570 -0.133 0.000 2.233 62 I HA -0.240 3.931 4.170 0.000 0.000 0.243 62 I C 2.614 178.661 176.117 -0.116 0.000 1.093 62 I CA 1.078 62.310 61.300 -0.112 0.000 1.380 62 I CB -0.274 37.668 38.000 -0.097 0.000 1.067 62 I HN 0.121 nan 8.210 nan 0.000 0.413 63 K N 1.131 121.469 120.400 -0.104 0.000 2.103 63 K HA -0.223 4.097 4.320 0.000 0.000 0.207 63 K C 2.416 178.942 176.600 -0.124 0.000 1.048 63 K CA 1.368 57.613 56.287 -0.071 0.000 0.930 63 K CB -0.069 32.439 32.500 0.012 0.000 0.716 63 K HN 0.102 nan 8.250 nan 0.000 0.444 64 R N 0.112 120.437 120.500 -0.292 0.000 2.073 64 R HA -0.127 4.213 4.340 0.000 0.000 0.234 64 R C 2.231 178.451 176.300 -0.133 0.000 1.134 64 R CA 1.408 57.315 56.100 -0.321 0.000 0.952 64 R CB -0.404 29.519 30.300 -0.629 0.000 0.850 64 R HN 0.312 nan 8.270 nan 0.000 0.433 65 A N 1.406 124.161 122.820 -0.108 0.000 1.873 65 A HA -0.197 4.123 4.320 0.000 0.000 0.218 65 A C 2.286 179.878 177.584 0.013 0.000 1.193 65 A CA 1.529 53.571 52.037 0.008 0.000 0.629 65 A CB -0.745 18.220 19.000 -0.059 0.000 0.826 65 A HN 0.315 nan 8.150 nan 0.000 0.447 66 L N -0.578 120.616 121.223 -0.048 0.000 1.989 66 L HA -0.230 4.110 4.340 0.000 0.000 0.211 66 L C 2.595 179.465 176.870 0.001 0.000 1.071 66 L CA 1.873 56.691 54.840 -0.037 0.000 0.749 66 L CB -0.841 41.193 42.059 -0.043 0.000 0.890 66 L HN 0.508 nan 8.230 nan 0.000 0.431 67 D N 0.360 120.756 120.400 -0.006 0.000 2.133 67 D HA -0.200 4.440 4.640 0.000 0.000 0.195 67 D C 2.132 178.449 176.300 0.028 0.000 0.997 67 D CA 1.536 55.541 54.000 0.008 0.000 0.840 67 D CB 0.162 40.962 40.800 -0.000 0.000 0.947 67 D HN 0.049 nan 8.370 nan 0.000 0.452 68 L N 1.397 122.648 121.223 0.047 0.000 1.921 68 L HA -0.193 4.147 4.340 0.000 0.000 0.219 68 L C 2.390 179.330 176.870 0.118 0.000 1.081 68 L CA 1.795 56.676 54.840 0.067 0.000 0.771 68 L CB -1.732 40.379 42.059 0.087 0.000 0.888 68 L HN 0.129 nan 8.230 nan 0.000 0.433 69 N N -0.483 118.372 118.700 0.257 0.000 2.139 69 N HA -0.305 4.436 4.740 0.000 0.000 0.199 69 N C 1.799 177.366 175.510 0.095 0.000 1.003 69 N CA 2.212 55.407 53.050 0.242 0.000 0.892 69 N CB -0.299 38.230 38.487 0.070 0.000 1.039 69 N HN 0.406 nan 8.380 nan 0.000 0.461 70 M N -0.431 119.201 119.600 0.053 0.000 2.557 70 M HA -0.013 4.467 4.480 0.000 0.000 0.259 70 M C 0.714 177.030 176.300 0.027 0.000 1.086 70 M CA 1.318 56.635 55.300 0.027 0.000 1.096 70 M CB -0.142 32.467 32.600 0.015 0.000 1.424 70 M HN 0.202 nan 8.290 nan 0.000 0.488 71 R N -0.454 120.067 120.500 0.034 0.000 2.397 71 R HA 0.131 4.471 4.340 0.000 0.000 0.241 71 R C 0.387 176.699 176.300 0.020 0.000 0.914 71 R CA 0.016 56.129 56.100 0.022 0.000 1.071 71 R CB 0.482 30.792 30.300 0.017 0.000 1.116 71 R HN 0.358 nan 8.270 nan 0.000 0.524 72 Q N -0.788 119.032 119.800 0.034 0.000 2.282 72 Q HA -0.191 4.149 4.340 0.000 0.000 0.182 72 Q C -0.387 175.611 176.000 -0.003 0.000 0.609 72 Q CA 1.518 57.338 55.803 0.028 0.000 1.397 72 Q CB -1.181 27.566 28.738 0.016 0.000 1.458 72 Q HN 0.435 nan 8.270 nan 0.000 0.852 73 Q N 0.615 120.403 119.800 -0.019 0.000 2.204 73 Q HA 0.762 5.102 4.340 0.000 0.000 0.254 73 Q C 1.147 177.065 176.000 -0.137 0.000 0.981 73 Q CA -0.337 55.433 55.803 -0.055 0.000 0.897 73 Q CB 1.749 30.471 28.738 -0.026 0.000 1.273 73 Q HN 0.445 nan 8.270 nan 0.000 0.464 74 I N -2.637 117.832 120.570 -0.170 0.000 3.786 74 I HA 0.531 4.701 4.170 0.000 0.000 0.267 74 I C -0.785 175.265 176.117 -0.111 0.000 1.209 74 I CA -1.326 59.800 61.300 -0.290 0.000 1.157 74 I CB 0.753 38.487 38.000 -0.442 0.000 1.399 74 I HN 0.256 nan 8.210 nan 0.000 0.502 75 L N 1.878 123.051 121.223 -0.082 0.000 2.307 75 L HA 0.590 4.930 4.340 0.000 0.000 0.282 75 L C -2.383 174.692 176.870 0.342 0.000 1.051 75 L CA -1.984 52.917 54.840 0.102 0.000 0.804 75 L CB 0.431 42.545 42.059 0.092 0.000 1.197 75 L HN 0.365 nan 8.230 nan 0.000 0.431 76 P HA -0.060 nan 4.420 nan 0.000 0.263 76 P C 0.341 177.637 177.300 -0.007 0.000 1.175 76 P CA 0.246 63.414 63.100 0.114 0.000 0.761 76 P CB 0.386 32.111 31.700 0.041 0.000 0.794 77 K N 2.944 123.140 120.400 -0.340 0.000 2.207 77 K HA -0.322 3.998 4.320 0.000 0.000 0.208 77 K C 1.129 177.206 176.600 -0.871 0.000 1.046 77 K CA 1.963 57.517 56.287 -1.223 0.000 0.929 77 K CB 0.025 32.043 32.500 -0.803 0.000 0.720 77 K HN 0.393 nan 8.250 nan 0.000 0.463 78 E N 0.583 120.576 120.200 -0.346 0.000 2.017 78 E HA -0.180 4.170 4.350 0.000 0.000 0.193 78 E C 1.939 178.523 176.600 -0.028 0.000 0.997 78 E CA 1.539 57.844 56.400 -0.158 0.000 0.804 78 E CB -0.129 29.528 29.700 -0.071 0.000 0.757 78 E HN 0.384 nan 8.360 nan 0.000 0.448 79 Q N -0.401 119.445 119.800 0.077 0.000 2.508 79 Q HA -0.098 4.242 4.340 0.000 0.000 0.214 79 Q C -0.303 175.895 176.000 0.330 0.000 0.979 79 Q CA 0.064 55.977 55.803 0.183 0.000 0.911 79 Q CB -0.060 28.776 28.738 0.162 0.000 0.969 79 Q HN 0.221 nan 8.270 nan 0.000 0.504 80 W N 1.753 123.077 121.300 0.040 0.000 2.160 80 W HA 0.007 4.667 4.660 0.000 0.000 0.352 80 W C 0.974 177.555 176.519 0.104 0.000 1.288 80 W CA -0.411 56.972 57.345 0.064 0.000 1.279 80 W CB -0.194 29.297 29.460 0.052 0.000 1.181 80 W HN -0.104 nan 8.180 nan 0.000 0.593 81 T N -0.174 114.606 114.554 0.375 0.000 2.875 81 T HA 0.519 4.869 4.350 0.000 0.000 0.284 81 T C -0.321 174.587 174.700 0.347 0.000 0.995 81 T CA -1.076 61.210 62.100 0.310 0.000 1.060 81 T CB 1.158 70.205 68.868 0.299 0.000 0.967 81 T HN 0.263 nan 8.240 nan 0.000 0.476 82 K N 2.277 122.808 120.400 0.220 0.000 2.205 82 K HA 0.179 4.499 4.320 0.000 0.000 0.279 82 K C 0.534 177.122 176.600 -0.020 0.000 1.027 82 K CA -0.711 55.670 56.287 0.157 0.000 0.932 82 K CB 0.723 33.289 32.500 0.109 0.000 1.032 82 K HN 0.676 nan 8.250 nan 0.000 0.466 83 Y N 3.752 123.821 120.300 -0.385 0.000 2.029 83 Y HA -0.401 4.149 4.550 0.000 0.000 0.269 83 Y C 2.052 177.721 175.900 -0.386 0.000 1.201 83 Y CA 2.456 60.038 58.100 -0.863 0.000 1.115 83 Y CB 0.054 38.135 38.460 -0.632 0.000 0.945 83 Y HN 0.723 nan 8.280 nan 0.000 0.497 84 E N 0.152 120.238 120.200 -0.190 0.000 2.204 84 E HA -0.222 4.128 4.350 0.000 0.000 0.195 84 E C 1.359 177.853 176.600 -0.176 0.000 0.990 84 E CA 1.796 58.077 56.400 -0.200 0.000 0.821 84 E CB -0.687 29.015 29.700 0.004 0.000 0.750 84 E HN 0.749 nan 8.360 nan 0.000 0.477 85 E N 1.156 121.291 120.200 -0.109 0.000 2.465 85 E HA 0.006 4.357 4.350 0.000 0.000 0.191 85 E C 0.080 176.665 176.600 -0.026 0.000 1.053 85 E CA -0.232 56.145 56.400 -0.039 0.000 0.869 85 E CB 0.163 29.877 29.700 0.022 0.000 0.977 85 E HN 0.191 nan 8.360 nan 0.000 0.483 86 D N 1.893 122.233 120.400 -0.100 0.000 2.383 86 D HA 0.014 4.654 4.640 0.000 0.000 0.252 86 D C -0.202 176.090 176.300 -0.013 0.000 1.166 86 D CA -0.142 53.858 54.000 0.001 0.000 0.879 86 D CB 1.201 42.013 40.800 0.020 0.000 1.164 86 D HN -0.123 nan 8.370 nan 0.000 0.462 87 V N 3.231 123.179 119.914 0.056 0.000 2.320 87 V HA 0.348 4.468 4.120 0.000 0.000 0.265 87 V C -2.051 174.052 176.094 0.016 0.000 1.048 87 V CA -1.670 60.669 62.300 0.064 0.000 0.865 87 V CB 0.919 32.827 31.823 0.143 0.000 1.043 87 V HN 0.423 nan 8.190 nan 0.000 0.474 88 P HA -0.003 nan 4.420 nan 0.000 0.235 88 P C 0.533 177.796 177.300 -0.061 0.000 1.720 88 P CA -0.034 62.995 63.100 -0.118 0.000 1.003 88 P CB -0.475 31.186 31.700 -0.065 0.000 1.968 89 Y N -0.108 120.234 120.300 0.070 0.000 2.384 89 Y HA -0.075 4.475 4.550 0.000 0.000 0.289 89 Y C 1.539 177.552 175.900 0.189 0.000 1.152 89 Y CA 0.771 58.939 58.100 0.113 0.000 1.258 89 Y CB -1.123 37.389 38.460 0.085 0.000 0.979 89 Y HN 0.104 nan 8.280 nan 0.000 0.549 90 L N -0.032 121.264 121.223 0.123 0.000 2.609 90 L HA 0.211 4.551 4.340 0.000 0.000 0.230 90 L C 2.243 179.221 176.870 0.179 0.000 1.064 90 L CA 0.844 55.859 54.840 0.291 0.000 0.873 90 L CB -0.476 41.695 42.059 0.187 0.000 1.139 90 L HN 0.247 nan 8.230 nan 0.000 0.490 91 E N 0.447 120.661 120.200 0.023 0.000 2.086 91 E HA -0.274 4.076 4.350 0.000 0.000 0.205 91 E C -0.710 175.904 176.600 0.024 0.000 1.027 91 E CA 2.285 58.689 56.400 0.007 0.000 0.830 91 E CB -0.788 28.895 29.700 -0.029 0.000 0.751 91 E HN 0.356 nan 8.360 nan 0.000 0.456 92 P HA -0.173 nan 4.420 nan 0.000 0.214 92 P C 0.686 177.908 177.300 -0.129 0.000 1.163 92 P CA 1.640 64.673 63.100 -0.111 0.000 0.889 92 P CB -0.187 31.381 31.700 -0.221 0.000 0.790 93 Y N -1.084 119.229 120.300 0.022 0.000 2.089 93 Y HA -0.167 4.383 4.550 0.000 0.000 0.282 93 Y C 2.370 178.275 175.900 0.007 0.000 1.139 93 Y CA 0.799 58.910 58.100 0.018 0.000 1.123 93 Y CB -1.579 36.902 38.460 0.035 0.000 0.980 93 Y HN -0.171 nan 8.280 nan 0.000 0.493 94 L N 0.773 122.114 121.223 0.195 0.000 2.034 94 L HA -0.318 4.022 4.340 0.000 0.000 0.217 94 L C 2.104 179.003 176.870 0.048 0.000 1.077 94 L CA 1.971 56.867 54.840 0.093 0.000 0.769 94 L CB -0.664 41.432 42.059 0.062 0.000 0.890 94 L HN 0.142 nan 8.230 nan 0.000 0.435 95 K N -0.944 119.473 120.400 0.027 0.000 2.009 95 K HA -0.269 4.051 4.320 0.000 0.000 0.210 95 K C 2.045 178.645 176.600 0.001 0.000 1.049 95 K CA 1.705 57.994 56.287 0.004 0.000 0.929 95 K CB -0.268 32.223 32.500 -0.014 0.000 0.714 95 K HN 0.356 nan 8.250 nan 0.000 0.440 96 E N 1.084 121.281 120.200 -0.004 0.000 2.033 96 E HA -0.193 4.157 4.350 0.000 0.000 0.199 96 E C 1.763 178.367 176.600 0.006 0.000 1.011 96 E CA 1.795 58.191 56.400 -0.008 0.000 0.815 96 E CB -0.422 29.271 29.700 -0.011 0.000 0.755 96 E HN 0.048 nan 8.360 nan 0.000 0.451 97 V N 1.218 121.148 119.914 0.026 0.000 2.232 97 V HA -0.400 3.720 4.120 0.000 0.000 0.251 97 V C 2.499 178.598 176.094 0.009 0.000 1.048 97 V CA 2.546 64.859 62.300 0.022 0.000 1.029 97 V CB -0.889 30.954 31.823 0.033 0.000 0.658 97 V HN 0.378 nan 8.190 nan 0.000 0.464 98 I N 0.621 121.197 120.570 0.010 0.000 2.093 98 I HA -0.428 3.742 4.170 0.000 0.000 0.239 98 I C 2.843 178.963 176.117 0.005 0.000 1.026 98 I CA 2.909 64.213 61.300 0.007 0.000 1.295 98 I CB -0.724 37.280 38.000 0.006 0.000 1.007 98 I HN 0.471 nan 8.210 nan 0.000 0.401 99 R N 1.167 121.668 120.500 0.001 0.000 2.127 99 R HA -0.182 4.158 4.340 0.000 0.000 0.238 99 R C 1.890 178.187 176.300 -0.006 0.000 1.134 99 R CA 1.666 57.765 56.100 -0.001 0.000 0.975 99 R CB -0.719 29.578 30.300 -0.006 0.000 0.865 99 R HN 0.459 nan 8.270 nan 0.000 0.447 100 E N 0.661 120.855 120.200 -0.011 0.000 2.058 100 E HA -0.215 4.135 4.350 0.000 0.000 0.194 100 E C 2.186 178.777 176.600 -0.015 0.000 0.997 100 E CA 1.337 57.725 56.400 -0.021 0.000 0.801 100 E CB -0.081 29.608 29.700 -0.018 0.000 0.746 100 E HN 0.363 nan 8.360 nan 0.000 0.450 101 R N 1.093 121.592 120.500 -0.003 0.000 2.082 101 R HA -0.136 4.204 4.340 0.000 0.000 0.228 101 R C 2.206 178.517 176.300 0.017 0.000 1.140 101 R CA 1.609 57.713 56.100 0.006 0.000 0.920 101 R CB -0.045 30.260 30.300 0.008 0.000 0.828 101 R HN -0.025 nan 8.270 nan 0.000 0.430 102 K N 0.373 120.785 120.400 0.019 0.000 2.189 102 K HA -0.273 4.047 4.320 0.000 0.000 0.207 102 K C 2.016 178.643 176.600 0.045 0.000 1.046 102 K CA 1.903 58.208 56.287 0.030 0.000 0.928 102 K CB -0.188 32.327 32.500 0.024 0.000 0.720 102 K HN 0.460 nan 8.250 nan 0.000 0.458 103 E N 1.226 121.444 120.200 0.030 0.000 2.047 103 E HA -0.181 4.169 4.350 0.000 0.000 0.191 103 E C 1.988 178.629 176.600 0.069 0.000 0.987 103 E CA 0.888 57.309 56.400 0.034 0.000 0.799 103 E CB 0.150 29.828 29.700 -0.035 0.000 0.752 103 E HN 0.267 nan 8.360 nan 0.000 0.449 104 R N 0.549 121.070 120.500 0.036 0.000 2.070 104 R HA -0.119 4.221 4.340 0.000 0.000 0.233 104 R C 2.491 178.867 176.300 0.126 0.000 1.137 104 R CA 1.674 57.816 56.100 0.070 0.000 0.945 104 R CB -0.390 29.926 30.300 0.027 0.000 0.845 104 R HN 0.265 nan 8.270 nan 0.000 0.430 105 E N 0.201 120.451 120.200 0.083 0.000 2.147 105 E HA -0.275 4.075 4.350 0.000 0.000 0.199 105 E C 2.429 179.085 176.600 0.094 0.000 1.005 105 E CA 1.928 58.373 56.400 0.075 0.000 0.810 105 E CB -0.038 29.692 29.700 0.050 0.000 0.736 105 E HN 0.598 nan 8.360 nan 0.000 0.460 106 E N 0.159 120.432 120.200 0.121 0.000 2.072 106 E HA -0.172 4.178 4.350 0.000 0.000 0.190 106 E C 1.409 178.105 176.600 0.159 0.000 0.982 106 E CA 1.074 57.548 56.400 0.123 0.000 0.803 106 E CB -1.089 28.692 29.700 0.136 0.000 0.755 106 E HN 0.353 nan 8.360 nan 0.000 0.453 107 W N 1.477 122.777 121.300 0.000 0.000 2.374 107 W HA 0.032 4.692 4.660 0.000 0.000 0.288 107 W C 0.995 177.514 176.519 0.000 0.000 1.218 107 W CA 1.569 58.914 57.345 0.000 0.000 1.245 107 W CB -0.142 29.318 29.460 -0.000 0.000 1.126 107 W HN 0.308 nan 8.180 nan 0.000 0.545 108 D N -0.519 119.985 120.400 0.173 0.000 2.348 108 D HA -0.014 4.626 4.640 0.000 0.000 0.248 108 D C 0.404 176.717 176.300 0.022 0.000 1.142 108 D CA 0.842 54.894 54.000 0.087 0.000 0.904 108 D CB -0.154 40.698 40.800 0.086 0.000 0.901 108 D HN 0.064 nan 8.370 nan 0.000 0.523 109 K N 0.000 120.393 120.400 -0.012 0.000 2.780 109 K HA 0.000 4.320 4.320 0.000 0.000 0.191 109 K CA 0.000 56.267 56.287 -0.034 0.000 0.838 109 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 109 K HN 0.000 nan 8.250 nan 0.000 0.543