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 1dco_1_A DATA FIRST_RESID 6 DATA SEQUENCE HRLSAEERDQ LLPNLRAVGW NELEGRDAIF KQFHFKDFNR AFGFMTRVAL DATA SEQUENCE QAEKLDHHPE WFNVYNKVHI TLSTHECAGL SERDINLASF IEQVAVSMT 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.320 175.328 -0.014 0.000 0.993 6 H CA 0.000 56.040 56.048 -0.014 0.000 1.023 6 H CB 0.000 29.748 29.762 -0.023 0.000 1.292 7 R N 2.599 123.037 120.500 -0.104 0.000 2.457 7 R HA 0.181 4.521 4.340 -0.001 0.000 0.335 7 R C 0.259 176.538 176.300 -0.034 0.000 1.003 7 R CA -0.318 55.727 56.100 -0.090 0.000 1.003 7 R CB 0.100 30.363 30.300 -0.061 0.000 0.950 7 R HN 0.301 nan 8.270 nan 0.000 0.428 8 L N 3.523 124.726 121.223 -0.032 0.000 2.870 8 L HA -0.222 4.118 4.340 -0.001 0.000 0.330 8 L C 0.879 177.746 176.870 -0.004 0.000 1.240 8 L CA 0.909 55.742 54.840 -0.012 0.000 0.847 8 L CB -0.191 41.858 42.059 -0.016 0.000 1.111 8 L HN 0.866 nan 8.230 nan 0.000 0.542 9 S N 1.961 117.661 115.700 0.001 0.000 2.681 9 S HA 0.468 4.938 4.470 -0.001 0.000 0.270 9 S C 0.911 175.512 174.600 0.002 0.000 1.209 9 S CA -0.283 57.919 58.200 0.003 0.000 0.988 9 S CB 1.663 64.866 63.200 0.005 0.000 1.006 9 S HN 0.674 nan 8.310 nan 0.000 0.558 10 A N 0.306 123.128 122.820 0.004 0.000 1.968 10 A HA 0.005 4.325 4.320 -0.001 0.000 0.217 10 A C 2.045 179.631 177.584 0.004 0.000 1.169 10 A CA 1.207 53.246 52.037 0.005 0.000 0.638 10 A CB -0.913 18.090 19.000 0.005 0.000 0.812 10 A HN 0.921 nan 8.150 nan 0.000 0.446 11 E N -0.087 120.115 120.200 0.003 0.000 2.016 11 E HA -0.165 4.185 4.350 -0.001 0.000 0.190 11 E C 1.915 178.515 176.600 0.001 0.000 0.985 11 E CA 1.061 57.463 56.400 0.002 0.000 0.802 11 E CB -0.265 29.436 29.700 0.002 0.000 0.762 11 E HN 0.694 nan 8.360 nan 0.000 0.448 12 E N 1.169 121.369 120.200 -0.000 0.000 2.045 12 E HA -0.272 4.078 4.350 -0.001 0.000 0.212 12 E C 2.150 178.747 176.600 -0.004 0.000 1.039 12 E CA 1.646 58.044 56.400 -0.003 0.000 0.860 12 E CB -0.197 29.501 29.700 -0.002 0.000 0.776 12 E HN 0.165 nan 8.360 nan 0.000 0.467 13 R N 0.686 121.185 120.500 -0.002 0.000 2.134 13 R HA -0.219 4.121 4.340 -0.001 0.000 0.248 13 R C 2.048 178.350 176.300 0.003 0.000 1.143 13 R CA 1.774 57.874 56.100 0.000 0.000 0.957 13 R CB -0.534 29.770 30.300 0.007 0.000 0.867 13 R HN 0.306 nan 8.270 nan 0.000 0.441 14 D N 0.390 120.793 120.400 0.004 0.000 2.117 14 D HA -0.161 4.479 4.640 -0.001 0.000 0.197 14 D C 2.364 178.666 176.300 0.003 0.000 0.987 14 D CA 1.960 55.963 54.000 0.006 0.000 0.829 14 D CB -0.149 40.655 40.800 0.006 0.000 0.961 14 D HN 0.503 nan 8.370 nan 0.000 0.460 15 Q N 0.183 119.983 119.800 -0.000 0.000 2.435 15 Q HA 0.091 4.430 4.340 -0.001 0.000 0.207 15 Q C 2.179 178.175 176.000 -0.007 0.000 0.956 15 Q CA 0.519 56.320 55.803 -0.003 0.000 0.917 15 Q CB -0.308 28.428 28.738 -0.004 0.000 0.997 15 Q HN 0.351 nan 8.270 nan 0.000 0.497 16 L N -1.468 119.749 121.223 -0.010 0.000 2.541 16 L HA 0.166 4.506 4.340 -0.001 0.000 0.187 16 L C 2.476 179.334 176.870 -0.020 0.000 1.098 16 L CA 0.235 55.063 54.840 -0.020 0.000 0.846 16 L CB -0.407 41.634 42.059 -0.030 0.000 1.151 16 L HN 0.261 nan 8.230 nan 0.000 0.492 17 L N 0.615 121.832 121.223 -0.010 0.000 2.137 17 L HA -0.168 4.171 4.340 -0.001 0.000 0.213 17 L C -0.495 176.385 176.870 0.017 0.000 1.085 17 L CA 1.239 56.081 54.840 0.003 0.000 0.760 17 L CB -2.232 39.840 42.059 0.021 0.000 0.893 17 L HN 0.195 nan 8.230 nan 0.000 0.434 18 P HA -0.261 nan 4.420 nan 0.000 0.209 18 P C 1.026 178.342 177.300 0.028 0.000 1.080 18 P CA 1.930 65.042 63.100 0.020 0.000 0.971 18 P CB -0.125 31.583 31.700 0.012 0.000 0.768 19 N N -1.127 117.583 118.700 0.018 0.000 2.060 19 N HA -0.154 4.585 4.740 -0.001 0.000 0.195 19 N C 1.755 177.294 175.510 0.048 0.000 1.028 19 N CA 1.198 54.263 53.050 0.025 0.000 0.861 19 N CB -0.900 37.593 38.487 0.010 0.000 1.029 19 N HN 0.117 nan 8.380 nan 0.000 0.428 20 L N -0.098 121.141 121.223 0.026 0.000 2.109 20 L HA -0.058 4.282 4.340 -0.001 0.000 0.207 20 L C 2.393 179.372 176.870 0.182 0.000 1.086 20 L CA 0.845 55.716 54.840 0.052 0.000 0.760 20 L CB -0.279 41.702 42.059 -0.130 0.000 0.910 20 L HN 0.168 nan 8.230 nan 0.000 0.437 21 R N 0.127 120.695 120.500 0.114 0.000 2.080 21 R HA -0.188 4.152 4.340 -0.001 0.000 0.236 21 R C 2.439 178.799 176.300 0.100 0.000 1.137 21 R CA 1.593 57.763 56.100 0.117 0.000 0.943 21 R CB -0.526 29.819 30.300 0.075 0.000 0.846 21 R HN 0.356 nan 8.270 nan 0.000 0.431 22 A N 0.602 123.466 122.820 0.075 0.000 1.948 22 A HA -0.154 4.165 4.320 -0.001 0.000 0.220 22 A C 2.205 179.824 177.584 0.058 0.000 1.177 22 A CA 1.969 54.039 52.037 0.055 0.000 0.636 22 A CB -0.532 18.494 19.000 0.043 0.000 0.815 22 A HN 0.280 nan 8.150 nan 0.000 0.449 23 V N -3.925 116.052 119.914 0.104 0.000 3.129 23 V HA 0.461 4.581 4.120 -0.001 0.000 0.259 23 V C 1.606 177.714 176.094 0.024 0.000 1.116 23 V CA 1.037 63.397 62.300 0.100 0.000 1.127 23 V CB -0.731 31.191 31.823 0.165 0.000 0.742 23 V HN 1.289 nan 8.190 nan 0.000 0.474 24 G N -1.882 106.944 108.800 0.044 0.000 2.273 24 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.162 24 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.162 24 G C -0.392 174.445 174.900 -0.106 0.000 1.006 24 G CA -0.484 44.556 45.100 -0.100 0.000 0.704 24 G HN 0.424 nan 8.290 nan 0.000 0.487 25 W N 2.070 123.339 121.300 -0.052 0.000 2.287 25 W HA 0.665 5.325 4.660 -0.000 0.000 0.313 25 W C 0.381 176.930 176.519 0.050 0.000 1.267 25 W CA -0.280 57.065 57.345 -0.001 0.000 1.201 25 W CB 0.637 30.119 29.460 0.036 0.000 1.196 25 W HN -0.044 nan 8.180 nan 0.000 0.536 26 N N 2.327 121.228 118.700 0.336 0.000 2.292 26 N HA 0.252 4.992 4.740 -0.001 0.000 0.303 26 N C -0.982 174.695 175.510 0.278 0.000 1.140 26 N CA -0.817 52.393 53.050 0.266 0.000 0.788 26 N CB 1.946 40.575 38.487 0.236 0.000 1.361 26 N HN 0.465 nan 8.380 nan 0.000 0.489 27 E N 1.162 121.472 120.200 0.184 0.000 2.249 27 E HA 0.343 4.693 4.350 -0.001 0.000 0.280 27 E C -0.282 176.384 176.600 0.110 0.000 1.016 27 E CA -0.495 55.992 56.400 0.144 0.000 0.830 27 E CB 1.667 31.427 29.700 0.099 0.000 1.081 27 E HN 0.289 nan 8.360 nan 0.000 0.395 28 L N 2.621 123.901 121.223 0.095 0.000 2.305 28 L HA 0.184 4.523 4.340 -0.001 0.000 0.281 28 L C 0.405 177.288 176.870 0.021 0.000 1.085 28 L CA -0.332 54.533 54.840 0.042 0.000 0.813 28 L CB 0.775 42.854 42.059 0.034 0.000 1.157 28 L HN 0.494 nan 8.230 nan 0.000 0.436 29 E N 1.824 122.023 120.200 -0.001 0.000 2.259 29 E HA 0.353 4.703 4.350 -0.001 0.000 0.281 29 E C 0.659 177.252 176.600 -0.013 0.000 1.037 29 E CA 0.617 57.015 56.400 -0.004 0.000 0.854 29 E CB 1.176 30.869 29.700 -0.011 0.000 1.051 29 E HN 0.855 nan 8.360 nan 0.000 0.409 30 G N 3.748 112.545 108.800 -0.005 0.000 2.436 30 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.204 30 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.204 30 G C 0.065 174.965 174.900 -0.000 0.000 1.026 30 G CA 0.045 45.140 45.100 -0.008 0.000 0.658 30 G HN 0.572 nan 8.290 nan 0.000 0.499 31 R N 0.127 120.631 120.500 0.007 0.000 2.774 31 R HA 0.625 4.965 4.340 -0.001 0.000 0.272 31 R C -1.826 174.492 176.300 0.030 0.000 1.000 31 R CA -0.728 55.382 56.100 0.017 0.000 0.906 31 R CB 1.272 31.582 30.300 0.018 0.000 1.227 31 R HN -0.041 nan 8.270 nan 0.000 0.468 32 D N 1.254 121.671 120.400 0.029 0.000 2.545 32 D HA 0.381 5.020 4.640 -0.001 0.000 0.227 32 D C -1.157 175.175 176.300 0.054 0.000 1.150 32 D CA 0.457 54.478 54.000 0.034 0.000 1.046 32 D CB 0.216 41.027 40.800 0.018 0.000 1.098 32 D HN 0.683 nan 8.370 nan 0.000 0.502 33 A N 2.562 125.430 122.820 0.081 0.000 2.594 33 A HA 0.621 4.941 4.320 -0.001 0.000 0.295 33 A C -0.575 177.119 177.584 0.183 0.000 1.071 33 A CA -0.907 51.205 52.037 0.125 0.000 0.685 33 A CB 0.995 20.071 19.000 0.128 0.000 1.285 33 A HN 0.395 nan 8.150 nan 0.000 0.405 34 I N -1.187 119.537 120.570 0.257 0.000 2.607 34 I HA 0.966 5.135 4.170 -0.001 0.000 0.305 34 I C -0.821 175.648 176.117 0.587 0.000 0.995 34 I CA -0.809 60.722 61.300 0.384 0.000 1.148 34 I CB 1.874 40.085 38.000 0.352 0.000 1.323 34 I HN 0.731 nan 8.210 nan 0.000 0.461 35 F N 3.878 124.071 119.950 0.404 0.000 2.626 35 F HA 0.754 5.280 4.527 -0.001 0.000 0.311 35 F C -1.285 174.476 175.800 -0.064 0.000 1.088 35 F CA -0.586 57.556 58.000 0.237 0.000 0.949 35 F CB 1.961 41.044 39.000 0.138 0.000 1.322 35 F HN 0.757 nan 8.300 nan 0.000 0.461 36 K N 3.207 122.775 120.400 -1.387 0.000 2.589 36 K HA 0.311 4.631 4.320 -0.001 0.000 0.265 36 K C -2.161 173.718 176.600 -1.201 0.000 0.935 36 K CA -0.678 54.703 56.287 -1.510 0.000 0.850 36 K CB 1.815 33.095 32.500 -2.034 0.000 1.372 36 K HN 0.798 nan 8.250 nan 0.000 0.420 37 Q N 3.471 122.691 119.800 -0.968 0.000 2.341 37 Q HA 0.460 4.800 4.340 -0.001 0.000 0.268 37 Q C -1.512 174.174 176.000 -0.522 0.000 1.013 37 Q CA -0.627 54.864 55.803 -0.521 0.000 0.798 37 Q CB 0.811 29.419 28.738 -0.217 0.000 1.253 37 Q HN 0.248 nan 8.270 nan 0.000 0.457 38 F N 1.671 121.381 119.950 -0.399 0.000 2.379 38 F HA 0.407 4.934 4.527 -0.001 0.000 0.332 38 F C 0.338 175.868 175.800 -0.450 0.000 1.096 38 F CA -0.639 57.071 58.000 -0.483 0.000 1.105 38 F CB 1.257 39.909 39.000 -0.580 0.000 1.189 38 F HN 0.633 nan 8.300 nan 0.000 0.515 39 H N 3.277 121.973 119.070 -0.623 0.000 2.609 39 H HA 0.442 4.997 4.556 -0.001 0.000 0.344 39 H C -1.592 173.233 175.328 -0.838 0.000 1.040 39 H CA -0.574 55.167 56.048 -0.511 0.000 1.216 39 H CB 1.086 30.664 29.762 -0.306 0.000 1.529 39 H HN 0.497 nan 8.280 nan 0.000 0.519 40 F N 2.176 121.795 119.950 -0.552 0.000 2.613 40 F HA 0.234 4.760 4.527 -0.001 0.000 0.342 40 F C 1.708 177.217 175.800 -0.486 0.000 1.066 40 F CA -0.901 56.844 58.000 -0.425 0.000 1.002 40 F CB 1.193 39.989 39.000 -0.340 0.000 1.319 40 F HN 0.445 nan 8.300 nan 0.000 0.495 41 K N -0.444 119.912 120.400 -0.074 0.000 2.228 41 K HA -0.007 4.313 4.320 -0.001 0.000 0.202 41 K C -0.782 175.757 176.600 -0.102 0.000 1.051 41 K CA 1.420 57.660 56.287 -0.079 0.000 0.960 41 K CB -0.083 32.408 32.500 -0.014 0.000 0.743 41 K HN 0.797 nan 8.250 nan 0.000 0.458 42 D N -2.532 117.768 120.400 -0.167 0.000 2.825 42 D HA 0.016 4.655 4.640 -0.001 0.000 0.327 42 D C 0.041 176.087 176.300 -0.424 0.000 1.277 42 D CA -0.764 53.059 54.000 -0.295 0.000 0.950 42 D CB -0.326 40.438 40.800 -0.060 0.000 1.438 42 D HN -0.101 nan 8.370 nan 0.000 0.526 43 F N 0.290 119.900 119.950 -0.567 0.000 2.416 43 F HA 0.147 4.673 4.527 -0.000 0.000 0.296 43 F C 1.639 177.352 175.800 -0.144 0.000 1.099 43 F CA 0.839 58.623 58.000 -0.359 0.000 1.427 43 F CB -0.063 38.876 39.000 -0.102 0.000 1.079 43 F HN 0.362 nan 8.300 nan 0.000 0.536 44 N N 1.078 119.659 118.700 -0.198 0.000 2.058 44 N HA -0.208 4.532 4.740 -0.001 0.000 0.191 44 N C 2.040 177.376 175.510 -0.290 0.000 1.037 44 N CA 1.561 54.486 53.050 -0.208 0.000 0.848 44 N CB -0.158 38.293 38.487 -0.061 0.000 1.021 44 N HN 0.300 nan 8.380 nan 0.000 0.422 45 R N 0.453 120.786 120.500 -0.278 0.000 2.073 45 R HA 0.015 4.355 4.340 -0.001 0.000 0.234 45 R C 2.399 178.301 176.300 -0.663 0.000 1.134 45 R CA 1.431 57.322 56.100 -0.349 0.000 0.952 45 R CB -0.430 29.739 30.300 -0.218 0.000 0.850 45 R HN 0.271 nan 8.270 nan 0.000 0.433 46 A N 0.331 122.706 122.820 -0.742 0.000 1.865 46 A HA -0.226 4.094 4.320 -0.001 0.000 0.217 46 A C 2.032 179.250 177.584 -0.610 0.000 1.191 46 A CA 1.434 52.956 52.037 -0.858 0.000 0.623 46 A CB -0.789 17.938 19.000 -0.455 0.000 0.826 46 A HN 0.378 nan 8.150 nan 0.000 0.444 47 F N 0.850 120.289 119.950 -0.851 0.000 2.234 47 F HA 0.013 4.539 4.527 -0.000 0.000 0.299 47 F C 2.374 177.902 175.800 -0.453 0.000 1.087 47 F CA 1.237 58.791 58.000 -0.743 0.000 1.340 47 F CB -0.426 37.951 39.000 -1.038 0.000 1.031 47 F HN 0.240 nan 8.300 nan 0.000 0.500 48 G N -0.442 108.177 108.800 -0.302 0.000 2.422 48 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.218 48 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.218 48 G C 1.607 176.349 174.900 -0.263 0.000 1.146 48 G CA 0.834 45.801 45.100 -0.221 0.000 0.769 48 G HN 0.441 nan 8.290 nan 0.000 0.547 49 F N 1.339 120.990 119.950 -0.498 0.000 2.075 49 F HA -0.039 4.487 4.527 -0.001 0.000 0.297 49 F C 2.763 178.342 175.800 -0.368 0.000 1.113 49 F CA 1.830 59.559 58.000 -0.451 0.000 1.218 49 F CB -0.295 38.276 39.000 -0.715 0.000 0.984 49 F HN 0.073 nan 8.300 nan 0.000 0.472 50 M N 0.115 119.322 119.600 -0.654 0.000 2.144 50 M HA -0.261 4.218 4.480 -0.001 0.000 0.260 50 M C 1.924 177.856 176.300 -0.614 0.000 1.067 50 M CA 2.398 57.174 55.300 -0.874 0.000 1.095 50 M CB -0.904 30.933 32.600 -1.271 0.000 1.365 50 M HN 0.255 nan 8.290 nan 0.000 0.406 51 T N 0.220 114.392 114.554 -0.637 0.000 2.643 51 T HA -0.119 4.230 4.350 -0.001 0.000 0.264 51 T C 1.775 176.376 174.700 -0.165 0.000 1.045 51 T CA 1.187 63.066 62.100 -0.369 0.000 1.155 51 T CB -0.445 68.243 68.868 -0.300 0.000 0.863 51 T HN 0.407 nan 8.240 nan 0.000 0.420 52 R N 0.923 121.340 120.500 -0.139 0.000 2.103 52 R HA -0.073 4.266 4.340 -0.001 0.000 0.242 52 R C 2.534 178.884 176.300 0.083 0.000 1.142 52 R CA 1.178 57.278 56.100 -0.001 0.000 0.960 52 R CB -1.381 28.927 30.300 0.014 0.000 0.858 52 R HN 0.308 nan 8.270 nan 0.000 0.439 53 V N 1.624 121.525 119.914 -0.021 0.000 2.261 53 V HA -0.249 3.871 4.120 -0.001 0.000 0.246 53 V C 2.696 178.795 176.094 0.008 0.000 1.047 53 V CA 1.981 64.308 62.300 0.045 0.000 1.015 53 V CB -0.953 30.806 31.823 -0.107 0.000 0.642 53 V HN 0.398 nan 8.190 nan 0.000 0.446 54 A N -0.382 122.499 122.820 0.102 0.000 1.940 54 A HA -0.203 4.116 4.320 -0.001 0.000 0.219 54 A C 2.265 179.859 177.584 0.016 0.000 1.176 54 A CA 1.956 54.064 52.037 0.119 0.000 0.631 54 A CB -0.619 18.481 19.000 0.166 0.000 0.814 54 A HN 0.503 nan 8.150 nan 0.000 0.446 55 L N -1.072 120.144 121.223 -0.012 0.000 2.042 55 L HA -0.250 4.090 4.340 -0.001 0.000 0.210 55 L C 3.016 179.826 176.870 -0.100 0.000 1.076 55 L CA 1.588 56.408 54.840 -0.034 0.000 0.749 55 L CB -0.366 41.683 42.059 -0.017 0.000 0.893 55 L HN 0.455 nan 8.230 nan 0.000 0.432 56 Q N -0.768 118.922 119.800 -0.182 0.000 2.083 56 Q HA -0.134 4.206 4.340 -0.001 0.000 0.198 56 Q C 2.362 178.183 176.000 -0.299 0.000 0.969 56 Q CA 1.515 57.097 55.803 -0.368 0.000 0.838 56 Q CB -0.174 28.073 28.738 -0.818 0.000 0.900 56 Q HN 0.532 nan 8.270 nan 0.000 0.436 57 A N 1.377 124.046 122.820 -0.251 0.000 1.903 57 A HA -0.234 4.086 4.320 -0.001 0.000 0.219 57 A C 1.999 179.384 177.584 -0.333 0.000 1.191 57 A CA 1.683 53.537 52.037 -0.305 0.000 0.638 57 A CB -0.461 18.390 19.000 -0.250 0.000 0.823 57 A HN 0.265 nan 8.150 nan 0.000 0.451 58 E N -0.435 119.691 120.200 -0.123 0.000 2.072 58 E HA -0.179 4.170 4.350 -0.001 0.000 0.191 58 E C 2.048 178.611 176.600 -0.061 0.000 0.985 58 E CA 1.287 57.687 56.400 -0.000 0.000 0.801 58 E CB -0.299 29.439 29.700 0.063 0.000 0.750 58 E HN 0.707 nan 8.360 nan 0.000 0.452 59 K N 0.524 120.861 120.400 -0.105 0.000 2.044 59 K HA -0.158 4.162 4.320 -0.001 0.000 0.210 59 K C 2.262 178.796 176.600 -0.110 0.000 1.049 59 K CA 1.289 57.513 56.287 -0.106 0.000 0.927 59 K CB -0.117 32.300 32.500 -0.138 0.000 0.713 59 K HN 0.072 nan 8.250 nan 0.000 0.443 60 L N -0.379 120.749 121.223 -0.157 0.000 2.209 60 L HA -0.049 4.290 4.340 -0.001 0.000 0.207 60 L C 0.460 177.262 176.870 -0.113 0.000 1.094 60 L CA 0.482 55.236 54.840 -0.142 0.000 0.790 60 L CB 0.015 41.970 42.059 -0.173 0.000 0.932 60 L HN 0.356 nan 8.230 nan 0.000 0.447 61 D N -0.245 120.051 120.400 -0.172 0.000 2.885 61 D HA -0.207 4.433 4.640 -0.001 0.000 0.228 61 D C -0.302 175.882 176.300 -0.194 0.000 1.091 61 D CA 0.626 54.549 54.000 -0.127 0.000 0.763 61 D CB -1.092 39.722 40.800 0.023 0.000 1.092 61 D HN 0.477 nan 8.370 nan 0.000 0.439 62 H N -0.041 118.668 119.070 -0.602 0.000 3.172 62 H HA 0.420 4.976 4.556 -0.000 0.000 0.322 62 H C -0.772 174.190 175.328 -0.610 0.000 1.003 62 H CA -0.433 55.358 56.048 -0.429 0.000 1.466 62 H CB 0.525 30.145 29.762 -0.237 0.000 1.673 62 H HN 0.066 nan 8.280 nan 0.000 0.512 63 H N 4.464 123.304 119.070 -0.382 0.000 2.472 63 H HA 0.398 4.954 4.556 -0.001 0.000 0.335 63 H C -2.118 172.931 175.328 -0.465 0.000 1.136 63 H CA -2.001 53.830 56.048 -0.361 0.000 1.264 63 H CB 0.659 30.290 29.762 -0.220 0.000 1.486 63 H HN 0.516 nan 8.280 nan 0.000 0.517 64 P HA 0.222 nan 4.420 nan 0.000 0.281 64 P C -0.712 176.348 177.300 -0.400 0.000 1.264 64 P CA -0.768 62.026 63.100 -0.509 0.000 0.824 64 P CB 1.233 32.331 31.700 -1.003 0.000 1.092 65 E N 0.868 120.973 120.200 -0.160 0.000 2.070 65 E HA 0.277 4.626 4.350 -0.001 0.000 0.261 65 E C -1.043 175.708 176.600 0.251 0.000 0.926 65 E CA -0.451 55.991 56.400 0.070 0.000 0.760 65 E CB 0.272 30.052 29.700 0.134 0.000 1.133 65 E HN 0.322 nan 8.360 nan 0.000 0.420 66 W N 3.505 124.941 121.300 0.226 0.000 2.864 66 W HA 0.578 5.237 4.660 -0.000 0.000 0.343 66 W C -1.372 175.360 176.519 0.355 0.000 1.109 66 W CA -1.994 55.527 57.345 0.292 0.000 1.192 66 W CB -0.181 29.413 29.460 0.223 0.000 1.426 66 W HN 0.201 nan 8.180 nan 0.000 0.529 67 F N 3.177 123.434 119.950 0.512 0.000 2.492 67 F HA 0.578 5.105 4.527 -0.001 0.000 0.327 67 F C -0.611 175.374 175.800 0.307 0.000 1.079 67 F CA -1.033 57.189 58.000 0.370 0.000 0.967 67 F CB 1.512 40.760 39.000 0.414 0.000 1.169 67 F HN 0.503 nan 8.300 nan 0.000 0.472 68 N N 4.537 122.898 118.700 -0.565 0.000 2.336 68 N HA 0.437 5.177 4.740 -0.001 0.000 0.290 68 N C -2.423 172.739 175.510 -0.580 0.000 1.058 68 N CA -0.337 52.489 53.050 -0.372 0.000 0.865 68 N CB 2.376 40.791 38.487 -0.120 0.000 1.581 68 N HN 0.645 nan 8.380 nan 0.000 0.480 69 V N 6.773 126.545 119.914 -0.237 0.000 2.380 69 V HA 0.356 4.476 4.120 -0.001 0.000 0.272 69 V C -0.170 176.049 176.094 0.207 0.000 1.011 69 V CA -0.017 62.259 62.300 -0.040 0.000 0.826 69 V CB -0.774 31.110 31.823 0.101 0.000 1.040 69 V HN 0.911 nan 8.190 nan 0.000 0.441 70 Y N 4.914 125.251 120.300 0.061 0.000 2.837 70 Y HA -0.367 4.183 4.550 -0.000 0.000 0.470 70 Y C 1.300 177.366 175.900 0.277 0.000 1.162 70 Y CA 2.507 60.702 58.100 0.158 0.000 2.664 70 Y CB -0.889 37.610 38.460 0.065 0.000 1.182 70 Y HN 0.750 nan 8.280 nan 0.000 0.621 71 N N 2.268 120.863 118.700 -0.175 0.000 2.235 71 N HA 0.149 4.889 4.740 -0.001 0.000 0.209 71 N C -0.998 174.493 175.510 -0.033 0.000 1.122 71 N CA 0.595 53.469 53.050 -0.293 0.000 0.845 71 N CB 0.077 38.257 38.487 -0.513 0.000 1.004 71 N HN 0.641 nan 8.380 nan 0.000 0.499 72 K N -0.138 120.325 120.400 0.104 0.000 2.422 72 K HA 0.560 4.880 4.320 -0.001 0.000 0.251 72 K C -1.301 175.368 176.600 0.115 0.000 0.933 72 K CA -1.004 55.357 56.287 0.123 0.000 0.798 72 K CB 2.838 35.431 32.500 0.156 0.000 1.238 72 K HN -0.102 nan 8.250 nan 0.000 0.428 73 V N 1.661 121.640 119.914 0.110 0.000 2.638 73 V HA 0.435 4.555 4.120 -0.001 0.000 0.306 73 V C -1.778 174.400 176.094 0.140 0.000 1.052 73 V CA -0.461 61.951 62.300 0.186 0.000 0.885 73 V CB 1.385 33.386 31.823 0.297 0.000 0.999 73 V HN 0.875 nan 8.190 nan 0.000 0.424 74 H N 5.917 125.252 119.070 0.442 0.000 2.488 74 H HA 0.697 5.253 4.556 -0.001 0.000 0.322 74 H C -0.327 175.240 175.328 0.398 0.000 1.078 74 H CA -0.269 55.985 56.048 0.343 0.000 1.260 74 H CB 1.588 31.647 29.762 0.496 0.000 1.425 74 H HN 0.699 nan 8.280 nan 0.000 0.471 75 I N 2.550 123.308 120.570 0.312 0.000 2.474 75 I HA 0.306 4.476 4.170 -0.001 0.000 0.294 75 I C -0.297 176.052 176.117 0.386 0.000 1.005 75 I CA -0.426 61.101 61.300 0.379 0.000 1.113 75 I CB 2.015 40.267 38.000 0.420 0.000 1.289 75 I HN 0.541 nan 8.210 nan 0.000 0.436 76 T N 6.991 121.790 114.554 0.408 0.000 2.841 76 T HA 0.673 5.023 4.350 -0.001 0.000 0.285 76 T C -0.559 174.311 174.700 0.282 0.000 0.991 76 T CA -0.512 61.836 62.100 0.412 0.000 0.966 76 T CB 1.150 70.233 68.868 0.359 0.000 0.962 76 T HN 0.262 nan 8.240 nan 0.000 0.438 77 L N 2.020 123.428 121.223 0.307 0.000 2.386 77 L HA 0.881 5.220 4.340 -0.001 0.000 0.271 77 L C -0.069 176.905 176.870 0.172 0.000 0.993 77 L CA -0.777 54.185 54.840 0.204 0.000 0.819 77 L CB 2.129 44.316 42.059 0.214 0.000 1.294 77 L HN 0.567 nan 8.230 nan 0.000 0.414 78 S N 0.025 115.803 115.700 0.129 0.000 2.548 78 S HA 0.387 4.857 4.470 -0.001 0.000 0.278 78 S C -0.803 173.869 174.600 0.120 0.000 1.150 78 S CA -0.490 57.773 58.200 0.104 0.000 0.907 78 S CB 1.911 65.155 63.200 0.074 0.000 1.108 78 S HN 0.582 nan 8.310 nan 0.000 0.459 79 T N 3.869 118.498 114.554 0.124 0.000 2.992 79 T HA 0.308 4.658 4.350 -0.001 0.000 0.299 79 T C 1.745 176.473 174.700 0.047 0.000 1.027 79 T CA 0.639 62.827 62.100 0.146 0.000 1.001 79 T CB -0.205 68.687 68.868 0.040 0.000 1.005 79 T HN 0.843 nan 8.240 nan 0.000 0.599 80 H N 2.215 121.310 119.070 0.041 0.000 2.260 80 H HA -0.233 4.323 4.556 -0.001 0.000 0.288 80 H C 1.932 177.269 175.328 0.015 0.000 1.094 80 H CA 2.691 58.752 56.048 0.022 0.000 1.197 80 H CB -1.020 28.754 29.762 0.019 0.000 1.346 80 H HN 0.764 nan 8.280 nan 0.000 0.486 81 E N -0.649 119.568 120.200 0.028 0.000 2.239 81 E HA -0.280 4.070 4.350 -0.001 0.000 0.240 81 E C 2.161 178.753 176.600 -0.013 0.000 1.079 81 E CA 2.767 59.181 56.400 0.023 0.000 0.991 81 E CB -0.513 29.224 29.700 0.062 0.000 0.863 81 E HN 0.932 nan 8.360 nan 0.000 0.491 82 C N -1.101 118.149 119.300 -0.085 0.000 2.404 82 C HA 0.792 5.252 4.460 -0.001 0.000 0.325 82 C C 1.052 176.001 174.990 -0.068 0.000 1.363 82 C CA -0.281 58.674 59.018 -0.106 0.000 1.775 82 C CB -0.780 26.809 27.740 -0.252 0.000 2.254 82 C HN 0.524 nan 8.230 nan 0.000 0.568 83 A N -0.416 122.384 122.820 -0.034 0.000 2.744 83 A HA 0.249 4.569 4.320 -0.001 0.000 0.300 83 A C 1.025 178.602 177.584 -0.013 0.000 1.512 83 A CA 1.580 53.608 52.037 -0.014 0.000 0.851 83 A CB -1.679 17.317 19.000 -0.006 0.000 0.987 83 A HN 2.371 nan 8.150 nan 0.000 0.507 84 G N -2.618 106.170 108.800 -0.021 0.000 2.427 84 G HA2 0.511 4.470 3.960 -0.001 0.000 0.306 84 G HA3 0.511 4.470 3.960 -0.001 0.000 0.306 84 G C -0.524 174.369 174.900 -0.011 0.000 1.280 84 G CA -0.532 44.563 45.100 -0.008 0.000 0.837 84 G HN 0.705 nan 8.290 nan 0.000 0.482 85 L N 0.863 122.085 121.223 -0.001 0.000 2.482 85 L HA 0.494 4.833 4.340 -0.001 0.000 0.273 85 L C 1.016 177.855 176.870 -0.051 0.000 1.228 85 L CA 0.489 55.325 54.840 -0.006 0.000 0.827 85 L CB 1.149 43.210 42.059 0.004 0.000 1.099 85 L HN 0.900 nan 8.230 nan 0.000 0.494 86 S N -0.048 115.610 115.700 -0.069 0.000 2.625 86 S HA 0.216 4.686 4.470 -0.001 0.000 0.271 86 S C 0.354 174.898 174.600 -0.092 0.000 1.161 86 S CA -0.770 57.371 58.200 -0.097 0.000 0.820 86 S CB 1.527 64.621 63.200 -0.177 0.000 1.137 86 S HN 0.635 nan 8.310 nan 0.000 0.470 87 E N 0.882 121.050 120.200 -0.054 0.000 2.086 87 E HA -0.184 4.166 4.350 -0.001 0.000 0.200 87 E C 2.097 178.620 176.600 -0.128 0.000 1.012 87 E CA 2.101 58.463 56.400 -0.063 0.000 0.812 87 E CB -0.165 29.521 29.700 -0.023 0.000 0.743 87 E HN 0.571 nan 8.360 nan 0.000 0.453 88 R N 0.349 120.736 120.500 -0.188 0.000 2.122 88 R HA -0.200 4.140 4.340 -0.001 0.000 0.236 88 R C 2.084 178.145 176.300 -0.399 0.000 1.129 88 R CA 1.821 57.703 56.100 -0.365 0.000 0.925 88 R CB -0.551 29.373 30.300 -0.626 0.000 0.850 88 R HN 0.296 nan 8.270 nan 0.000 0.431 89 D N 0.319 120.498 120.400 -0.369 0.000 2.158 89 D HA -0.180 4.459 4.640 -0.001 0.000 0.197 89 D C 1.923 178.127 176.300 -0.161 0.000 0.995 89 D CA 1.129 55.050 54.000 -0.132 0.000 0.846 89 D CB -0.127 40.671 40.800 -0.004 0.000 0.941 89 D HN 0.128 nan 8.370 nan 0.000 0.456 90 I N 1.859 122.330 120.570 -0.165 0.000 2.058 90 I HA -0.248 3.921 4.170 -0.001 0.000 0.235 90 I C 2.084 178.103 176.117 -0.163 0.000 1.053 90 I CA 1.002 62.200 61.300 -0.170 0.000 1.313 90 I CB -1.530 36.397 38.000 -0.120 0.000 1.039 90 I HN -0.003 nan 8.210 nan 0.000 0.396 91 N N 1.105 119.727 118.700 -0.129 0.000 2.058 91 N HA -0.259 4.480 4.740 -0.001 0.000 0.200 91 N C 1.905 177.379 175.510 -0.059 0.000 1.033 91 N CA 1.580 54.574 53.050 -0.092 0.000 0.880 91 N CB -1.043 37.376 38.487 -0.113 0.000 1.069 91 N HN 0.274 nan 8.380 nan 0.000 0.461 92 L N 0.848 122.014 121.223 -0.094 0.000 2.079 92 L HA -0.108 4.232 4.340 -0.001 0.000 0.210 92 L C 2.148 179.030 176.870 0.020 0.000 1.081 92 L CA 1.868 56.685 54.840 -0.038 0.000 0.752 92 L CB -0.784 41.256 42.059 -0.031 0.000 0.896 92 L HN 0.224 nan 8.230 nan 0.000 0.433 93 A N -1.394 121.349 122.820 -0.129 0.000 1.902 93 A HA -0.176 4.144 4.320 -0.001 0.000 0.217 93 A C 2.340 179.826 177.584 -0.163 0.000 1.181 93 A CA 1.877 53.720 52.037 -0.323 0.000 0.623 93 A CB -0.914 17.621 19.000 -0.776 0.000 0.818 93 A HN 0.572 nan 8.150 nan 0.000 0.443 94 S N -0.509 115.130 115.700 -0.101 0.000 2.359 94 S HA -0.191 4.278 4.470 -0.001 0.000 0.224 94 S C 1.718 176.380 174.600 0.103 0.000 1.035 94 S CA 1.469 59.663 58.200 -0.010 0.000 1.018 94 S CB -0.722 62.474 63.200 -0.006 0.000 0.876 94 S HN 0.623 nan 8.310 nan 0.000 0.448 95 F N 2.658 122.599 119.950 -0.014 0.000 2.091 95 F HA -0.146 4.380 4.527 -0.001 0.000 0.299 95 F C 1.952 177.799 175.800 0.079 0.000 1.103 95 F CA 1.196 59.205 58.000 0.015 0.000 1.228 95 F CB -0.504 38.481 39.000 -0.026 0.000 0.984 95 F HN 0.076 nan 8.300 nan 0.000 0.477 96 I N 0.299 121.028 120.570 0.265 0.000 2.236 96 I HA -0.350 3.820 4.170 -0.001 0.000 0.249 96 I C 2.359 178.656 176.117 0.300 0.000 1.102 96 I CA 1.456 62.918 61.300 0.270 0.000 1.365 96 I CB -0.567 37.704 38.000 0.451 0.000 1.051 96 I HN 0.253 nan 8.210 nan 0.000 0.420 97 E N 0.592 120.976 120.200 0.307 0.000 2.028 97 E HA -0.207 4.143 4.350 -0.001 0.000 0.191 97 E C 2.221 178.904 176.600 0.138 0.000 0.988 97 E CA 1.132 57.723 56.400 0.318 0.000 0.799 97 E CB -0.395 29.481 29.700 0.294 0.000 0.755 97 E HN 0.583 nan 8.360 nan 0.000 0.447 98 Q N 0.477 120.268 119.800 -0.016 0.000 2.096 98 Q HA -0.121 4.218 4.340 -0.001 0.000 0.204 98 Q C 2.451 178.387 176.000 -0.107 0.000 0.982 98 Q CA 1.222 56.972 55.803 -0.088 0.000 0.850 98 Q CB -0.587 28.034 28.738 -0.196 0.000 0.901 98 Q HN 0.161 nan 8.270 nan 0.000 0.422 99 V N 1.506 121.293 119.914 -0.212 0.000 2.295 99 V HA -0.246 3.873 4.120 -0.001 0.000 0.246 99 V C 2.488 178.660 176.094 0.130 0.000 1.049 99 V CA 1.741 63.971 62.300 -0.116 0.000 1.024 99 V CB -1.074 30.607 31.823 -0.237 0.000 0.648 99 V HN 0.387 nan 8.190 nan 0.000 0.447 100 A N -0.260 122.709 122.820 0.248 0.000 1.908 100 A HA -0.187 4.132 4.320 -0.001 0.000 0.218 100 A C 2.409 180.098 177.584 0.176 0.000 1.181 100 A CA 2.156 54.349 52.037 0.261 0.000 0.627 100 A CB -0.757 18.440 19.000 0.328 0.000 0.818 100 A HN 0.330 nan 8.150 nan 0.000 0.445 101 V N 0.996 120.981 119.914 0.120 0.000 2.252 101 V HA -0.254 3.865 4.120 -0.001 0.000 0.249 101 V C 2.637 178.766 176.094 0.058 0.000 1.056 101 V CA 2.349 64.691 62.300 0.071 0.000 1.022 101 V CB -0.975 30.877 31.823 0.048 0.000 0.641 101 V HN 0.826 nan 8.190 nan 0.000 0.445 102 S N -0.377 115.352 115.700 0.048 0.000 2.894 102 S HA 0.071 4.541 4.470 -0.001 0.000 0.231 102 S C 0.508 175.136 174.600 0.046 0.000 0.971 102 S CA 0.397 58.616 58.200 0.032 0.000 1.005 102 S CB -0.686 62.519 63.200 0.008 0.000 0.799 102 S HN 0.473 nan 8.310 nan 0.000 0.527 103 M N 2.752 122.402 119.600 0.084 0.000 2.018 103 M HA 0.373 4.853 4.480 -0.001 0.000 0.311 103 M C -0.652 175.711 176.300 0.105 0.000 0.928 103 M CA -0.184 55.180 55.300 0.107 0.000 0.911 103 M CB 1.303 33.983 32.600 0.133 0.000 1.447 103 M HN 0.434 nan 8.290 nan 0.000 0.407 104 T N 0.000 114.588 114.554 0.056 0.000 3.816 104 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 104 T CA 0.000 62.122 62.100 0.036 0.000 1.349 104 T CB 0.000 68.883 68.868 0.025 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658