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 3g0j_1_B DATA FIRST_RESID 621 DATA SEQUENCE KYMTPMQQKL NEVYEAVKNY TDKRGRRLSA IFLRLPSRSE LPDYYLTIKK DATA SEQUENCE PMDMEKIRSH MMANKYQDID SMVEDFVMMF NNACTYNEPE SLIYKDALVL DATA SEQUENCE HKVLLETRRD L 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 621 K HA 0.000 nan 4.320 nan 0.000 0.191 621 K C 0.000 176.284 176.600 -0.527 0.000 0.988 621 K CA 0.000 56.062 56.287 -0.374 0.000 0.838 621 K CB 0.000 32.210 32.500 -0.484 0.000 1.064 622 Y N 1.007 121.301 120.300 -0.009 0.000 2.596 622 Y HA 0.784 5.338 4.550 0.007 0.000 0.326 622 Y C 0.787 176.684 175.900 -0.005 0.000 1.167 622 Y CA -1.491 56.606 58.100 -0.005 0.000 1.246 622 Y CB 1.410 39.868 38.460 -0.003 0.000 1.347 622 Y HN 0.205 nan 8.280 nan 0.000 0.515 623 M N 1.674 121.382 119.600 0.180 0.000 2.209 623 M HA 0.282 4.767 4.480 0.010 0.000 0.355 623 M C 0.059 176.407 176.300 0.081 0.000 1.171 623 M CA -0.667 54.690 55.300 0.094 0.000 1.069 623 M CB 1.062 33.707 32.600 0.075 0.000 1.622 623 M HN 0.816 nan 8.290 nan 0.000 0.459 624 T N 0.077 114.666 114.554 0.058 0.000 2.748 624 T HA 0.203 4.559 4.350 0.010 0.000 0.304 624 T C -1.989 172.736 174.700 0.041 0.000 1.041 624 T CA -1.089 61.038 62.100 0.045 0.000 1.033 624 T CB 0.340 69.229 68.868 0.035 0.000 0.995 624 T HN 0.380 nan 8.240 nan 0.000 0.536 625 P HA -0.084 nan 4.420 nan 0.000 0.215 625 P C 1.748 179.069 177.300 0.035 0.000 1.153 625 P CA 0.822 63.940 63.100 0.030 0.000 0.853 625 P CB -0.123 31.590 31.700 0.023 0.000 0.788 626 M N -0.245 119.378 119.600 0.037 0.000 2.080 626 M HA -0.222 4.264 4.480 0.010 0.000 0.260 626 M C 2.046 178.380 176.300 0.057 0.000 1.068 626 M CA 1.901 57.228 55.300 0.046 0.000 1.109 626 M CB -1.309 31.321 32.600 0.049 0.000 1.342 626 M HN -0.130 nan 8.290 nan 0.000 0.405 627 Q N -0.633 119.201 119.800 0.056 0.000 2.096 627 Q HA -0.262 4.084 4.340 0.010 0.000 0.204 627 Q C 2.187 178.223 176.000 0.061 0.000 0.982 627 Q CA 2.127 57.967 55.803 0.062 0.000 0.850 627 Q CB -0.303 28.463 28.738 0.046 0.000 0.901 627 Q HN 0.684 nan 8.270 nan 0.000 0.422 628 Q N 0.496 120.328 119.800 0.054 0.000 2.084 628 Q HA -0.197 4.149 4.340 0.010 0.000 0.202 628 Q C 2.031 178.064 176.000 0.056 0.000 0.978 628 Q CA 1.298 57.133 55.803 0.054 0.000 0.844 628 Q CB -0.104 28.662 28.738 0.045 0.000 0.898 628 Q HN 0.201 nan 8.270 nan 0.000 0.426 629 K N 0.862 121.292 120.400 0.050 0.000 2.002 629 K HA -0.162 4.164 4.320 0.010 0.000 0.209 629 K C 2.010 178.645 176.600 0.058 0.000 1.048 629 K CA 1.078 57.392 56.287 0.045 0.000 0.930 629 K CB -0.102 32.419 32.500 0.035 0.000 0.714 629 K HN 0.121 nan 8.250 nan 0.000 0.438 630 L N 0.912 122.177 121.223 0.070 0.000 2.042 630 L HA -0.230 4.116 4.340 0.010 0.000 0.210 630 L C 2.386 179.339 176.870 0.139 0.000 1.076 630 L CA 1.437 56.332 54.840 0.092 0.000 0.749 630 L CB -0.606 41.518 42.059 0.108 0.000 0.893 630 L HN 0.340 nan 8.230 nan 0.000 0.432 631 N N 0.155 118.929 118.700 0.123 0.000 2.188 631 N HA -0.235 4.511 4.740 0.010 0.000 0.184 631 N C 1.766 177.381 175.510 0.174 0.000 1.018 631 N CA 1.331 54.474 53.050 0.154 0.000 0.858 631 N CB 0.050 38.595 38.487 0.097 0.000 0.989 631 N HN 0.321 nan 8.380 nan 0.000 0.426 632 E N -0.474 119.794 120.200 0.113 0.000 2.058 632 E HA -0.145 4.211 4.350 0.010 0.000 0.194 632 E C 1.694 178.341 176.600 0.078 0.000 0.997 632 E CA 1.392 57.844 56.400 0.086 0.000 0.801 632 E CB -0.003 29.730 29.700 0.054 0.000 0.746 632 E HN 0.162 nan 8.360 nan 0.000 0.450 633 V N 0.448 120.405 119.914 0.071 0.000 2.295 633 V HA -0.263 3.863 4.120 0.010 0.000 0.246 633 V C 2.131 178.253 176.094 0.048 0.000 1.049 633 V CA 2.111 64.424 62.300 0.021 0.000 1.024 633 V CB -0.849 30.973 31.823 -0.001 0.000 0.648 633 V HN 0.424 nan 8.190 nan 0.000 0.447 634 Y N 1.187 121.531 120.300 0.074 0.000 2.114 634 Y HA -0.255 4.299 4.550 0.007 0.000 0.282 634 Y C 2.694 178.674 175.900 0.135 0.000 1.165 634 Y CA 2.173 60.383 58.100 0.183 0.000 1.148 634 Y CB -0.128 38.458 38.460 0.211 0.000 0.972 634 Y HN 0.216 nan 8.280 nan 0.000 0.504 635 E N 0.225 120.550 120.200 0.209 0.000 2.110 635 E HA -0.195 4.161 4.350 0.010 0.000 0.193 635 E C 2.418 179.032 176.600 0.023 0.000 0.988 635 E CA 1.029 57.503 56.400 0.124 0.000 0.804 635 E CB -0.652 29.147 29.700 0.165 0.000 0.745 635 E HN 0.593 nan 8.360 nan 0.000 0.458 636 A N 1.039 123.867 122.820 0.013 0.000 1.883 636 A HA -0.179 4.147 4.320 0.010 0.000 0.217 636 A C 2.626 180.201 177.584 -0.016 0.000 1.186 636 A CA 1.802 53.839 52.037 0.001 0.000 0.624 636 A CB -0.780 18.207 19.000 -0.022 0.000 0.822 636 A HN 0.144 nan 8.150 nan 0.000 0.444 637 V N 0.238 120.085 119.914 -0.112 0.000 2.261 637 V HA -0.274 3.851 4.120 0.010 0.000 0.246 637 V C 2.539 178.607 176.094 -0.043 0.000 1.047 637 V CA 2.375 64.595 62.300 -0.133 0.000 1.015 637 V CB -0.725 30.906 31.823 -0.320 0.000 0.642 637 V HN 0.685 nan 8.190 nan 0.000 0.446 638 K N 0.286 120.604 120.400 -0.136 0.000 2.063 638 K HA -0.204 4.122 4.320 0.010 0.000 0.208 638 K C 1.578 178.200 176.600 0.036 0.000 1.048 638 K CA 1.846 58.086 56.287 -0.079 0.000 0.928 638 K CB -0.118 32.284 32.500 -0.163 0.000 0.713 638 K HN 0.449 nan 8.250 nan 0.000 0.442 639 N N -0.145 118.581 118.700 0.044 0.000 2.280 639 N HA -0.070 4.676 4.740 0.010 0.000 0.192 639 N C -0.486 175.061 175.510 0.061 0.000 1.109 639 N CA -0.017 53.064 53.050 0.053 0.000 0.855 639 N CB 0.069 38.581 38.487 0.042 0.000 0.974 639 N HN 0.192 nan 8.380 nan 0.000 0.482 640 Y N 2.948 123.241 120.300 -0.011 0.000 2.632 640 Y HA 0.006 4.562 4.550 0.011 0.000 0.329 640 Y C 0.522 176.427 175.900 0.007 0.000 1.174 640 Y CA -0.278 57.815 58.100 -0.012 0.000 1.469 640 Y CB 0.300 38.744 38.460 -0.028 0.000 1.242 640 Y HN -0.077 nan 8.280 nan 0.000 0.540 641 T N 3.573 117.683 114.554 -0.740 0.000 2.856 641 T HA 0.407 4.763 4.350 0.010 0.000 0.283 641 T C -0.537 173.625 174.700 -0.896 0.000 1.008 641 T CA -1.042 60.709 62.100 -0.582 0.000 0.997 641 T CB 1.418 70.118 68.868 -0.281 0.000 0.992 641 T HN 0.656 nan 8.240 nan 0.000 0.454 642 D N 1.604 121.733 120.400 -0.451 0.000 2.414 642 D HA 0.109 4.755 4.640 0.010 0.000 0.259 642 D C 1.345 177.558 176.300 -0.146 0.000 1.269 642 D CA -0.813 53.057 54.000 -0.217 0.000 1.028 642 D CB 0.676 41.486 40.800 0.016 0.000 1.093 642 D HN 0.748 nan 8.370 nan 0.000 0.545 643 K N -0.634 119.731 120.400 -0.058 0.000 2.360 643 K HA -0.091 4.235 4.320 0.010 0.000 0.201 643 K C 1.512 178.089 176.600 -0.037 0.000 1.046 643 K CA 0.811 57.072 56.287 -0.043 0.000 0.945 643 K CB -0.139 32.354 32.500 -0.012 0.000 0.750 643 K HN 0.231 nan 8.250 nan 0.000 0.464 644 R N 0.167 120.648 120.500 -0.032 0.000 2.317 644 R HA 0.092 4.438 4.340 0.010 0.000 0.208 644 R C 0.647 176.927 176.300 -0.034 0.000 0.914 644 R CA 0.443 56.529 56.100 -0.024 0.000 1.060 644 R CB 0.380 30.675 30.300 -0.008 0.000 1.015 644 R HN 0.521 nan 8.270 nan 0.000 0.498 645 G N 1.945 110.709 108.800 -0.059 0.000 2.136 645 G HA2 -0.335 3.631 3.960 0.010 0.000 0.242 645 G HA3 -0.335 3.631 3.960 0.010 0.000 0.242 645 G C -0.047 174.822 174.900 -0.051 0.000 0.989 645 G CA 0.008 45.069 45.100 -0.065 0.000 0.682 645 G HN 0.344 nan 8.290 nan 0.000 0.522 646 R N 0.376 120.851 120.500 -0.043 0.000 2.357 646 R HA 0.466 4.811 4.340 0.010 0.000 0.296 646 R C 0.530 176.827 176.300 -0.006 0.000 1.052 646 R CA -0.752 55.343 56.100 -0.008 0.000 0.988 646 R CB 0.328 30.639 30.300 0.017 0.000 1.025 646 R HN 0.171 nan 8.270 nan 0.000 0.469 647 R N 5.979 126.492 120.500 0.023 0.000 2.429 647 R HA 0.069 4.415 4.340 0.010 0.000 0.302 647 R C 0.901 177.276 176.300 0.124 0.000 1.268 647 R CA -0.098 56.036 56.100 0.057 0.000 1.090 647 R CB 0.330 30.662 30.300 0.054 0.000 1.102 647 R HN 0.695 nan 8.270 nan 0.000 0.522 648 L N 1.000 122.337 121.223 0.191 0.000 2.191 648 L HA -0.186 4.160 4.340 0.010 0.000 0.212 648 L C 2.245 179.338 176.870 0.371 0.000 1.103 648 L CA 1.522 56.525 54.840 0.271 0.000 0.769 648 L CB -0.563 41.694 42.059 0.329 0.000 0.908 648 L HN 0.544 nan 8.230 nan 0.000 0.438 649 S N 0.032 115.928 115.700 0.326 0.000 2.507 649 S HA -0.057 4.419 4.470 0.010 0.000 0.235 649 S C 2.142 176.942 174.600 0.334 0.000 0.988 649 S CA 0.624 59.064 58.200 0.399 0.000 0.944 649 S CB -0.158 63.182 63.200 0.232 0.000 0.762 649 S HN 0.348 nan 8.310 nan 0.000 0.526 650 A N 2.017 124.954 122.820 0.195 0.000 1.940 650 A HA 0.036 4.361 4.320 0.010 0.000 0.219 650 A C 2.126 179.738 177.584 0.047 0.000 1.176 650 A CA 1.506 53.606 52.037 0.105 0.000 0.631 650 A CB -0.745 18.291 19.000 0.061 0.000 0.814 650 A HN 0.630 nan 8.150 nan 0.000 0.446 651 I N -1.936 118.603 120.570 -0.051 0.000 2.928 651 I HA -0.057 4.119 4.170 0.010 0.000 0.266 651 I C 1.053 176.995 176.117 -0.292 0.000 1.234 651 I CA 0.673 61.832 61.300 -0.236 0.000 1.483 651 I CB 0.033 37.784 38.000 -0.415 0.000 1.097 651 I HN 0.311 nan 8.210 nan 0.000 0.455 652 F N -0.233 119.770 119.950 0.089 0.000 2.765 652 F HA 0.117 4.649 4.527 0.008 0.000 0.302 652 F C 1.775 177.606 175.800 0.052 0.000 1.111 652 F CA 0.273 58.324 58.000 0.085 0.000 1.359 652 F CB -0.302 38.783 39.000 0.142 0.000 1.097 652 F HN -0.036 nan 8.300 nan 0.000 0.577 653 L N -0.593 120.737 121.223 0.178 0.000 2.093 653 L HA -0.039 4.307 4.340 0.010 0.000 0.208 653 L C 1.142 178.068 176.870 0.092 0.000 1.085 653 L CA 1.216 56.141 54.840 0.141 0.000 0.755 653 L CB -0.036 42.095 42.059 0.121 0.000 0.904 653 L HN -0.038 nan 8.230 nan 0.000 0.435 654 R N 0.140 120.672 120.500 0.053 0.000 2.502 654 R HA 0.546 4.892 4.340 0.010 0.000 0.298 654 R C -1.705 174.592 176.300 -0.005 0.000 1.018 654 R CA -0.358 55.756 56.100 0.023 0.000 0.899 654 R CB 0.955 31.260 30.300 0.010 0.000 1.181 654 R HN -0.005 nan 8.270 nan 0.000 0.444 655 L N 4.910 126.134 121.223 0.001 0.000 2.341 655 L HA 0.680 5.025 4.340 0.010 0.000 0.267 655 L C -1.917 174.915 176.870 -0.064 0.000 1.009 655 L CA -2.166 52.664 54.840 -0.018 0.000 0.819 655 L CB 2.255 44.347 42.059 0.054 0.000 1.323 655 L HN 0.572 nan 8.230 nan 0.000 0.425 656 P HA 0.119 nan 4.420 nan 0.000 0.274 656 P C 0.324 177.513 177.300 -0.185 0.000 1.246 656 P CA -0.477 62.496 63.100 -0.210 0.000 0.795 656 P CB 1.211 32.598 31.700 -0.523 0.000 1.006 657 S N 0.682 116.291 115.700 -0.152 0.000 2.428 657 S HA -0.044 4.431 4.470 0.010 0.000 0.230 657 S C 0.975 175.486 174.600 -0.148 0.000 1.014 657 S CA 0.466 58.584 58.200 -0.136 0.000 0.957 657 S CB -0.109 63.014 63.200 -0.128 0.000 0.784 657 S HN 0.409 nan 8.310 nan 0.000 0.499 658 R N 2.286 122.670 120.500 -0.194 0.000 2.393 658 R HA 0.374 4.720 4.340 0.010 0.000 0.315 658 R C -0.636 175.523 176.300 -0.235 0.000 0.952 658 R CA -0.095 55.893 56.100 -0.187 0.000 0.842 658 R CB 1.809 31.995 30.300 -0.190 0.000 1.163 658 R HN 0.529 nan 8.270 nan 0.000 0.450 659 S N 1.713 117.305 115.700 -0.180 0.000 2.584 659 S HA 0.349 4.825 4.470 0.010 0.000 0.273 659 S C 0.660 175.175 174.600 -0.141 0.000 1.311 659 S CA 0.349 58.442 58.200 -0.179 0.000 1.034 659 S CB 1.570 64.702 63.200 -0.114 0.000 0.939 659 S HN 0.802 nan 8.310 nan 0.000 0.513 660 E N -0.029 120.095 120.200 -0.127 0.000 2.759 660 E HA -0.143 4.213 4.350 0.010 0.000 0.280 660 E C -0.059 176.522 176.600 -0.031 0.000 1.009 660 E CA 0.865 57.239 56.400 -0.045 0.000 0.849 660 E CB -2.642 27.041 29.700 -0.028 0.000 1.415 660 E HN 0.771 nan 8.360 nan 0.000 0.412 661 L N -0.667 120.518 121.223 -0.065 0.000 2.485 661 L HA 0.213 4.559 4.340 0.010 0.000 0.275 661 L C -0.180 176.742 176.870 0.087 0.000 1.207 661 L CA -0.578 54.252 54.840 -0.015 0.000 0.855 661 L CB 0.773 42.791 42.059 -0.069 0.000 1.114 661 L HN 0.280 nan 8.230 nan 0.000 0.485 662 P HA -0.101 nan 4.420 nan 0.000 0.226 662 P C 0.179 177.569 177.300 0.149 0.000 1.153 662 P CA 0.876 64.040 63.100 0.108 0.000 0.777 662 P CB 0.132 31.880 31.700 0.080 0.000 0.794 663 D N -2.839 117.678 120.400 0.194 0.000 2.599 663 D HA -0.051 4.595 4.640 0.010 0.000 0.249 663 D C 1.319 177.764 176.300 0.242 0.000 1.313 663 D CA -0.810 53.306 54.000 0.195 0.000 0.815 663 D CB -1.058 39.837 40.800 0.158 0.000 1.077 663 D HN 0.011 nan 8.370 nan 0.000 0.492 664 Y N 1.008 121.386 120.300 0.129 0.000 2.145 664 Y HA -0.193 4.362 4.550 0.010 0.000 0.286 664 Y C 1.105 176.950 175.900 -0.091 0.000 1.145 664 Y CA 1.710 59.837 58.100 0.044 0.000 1.148 664 Y CB -0.258 38.099 38.460 -0.171 0.000 0.981 664 Y HN -0.059 nan 8.280 nan 0.000 0.507 665 Y N -0.435 119.892 120.300 0.046 0.000 2.509 665 Y HA -0.080 4.476 4.550 0.010 0.000 0.293 665 Y C 2.097 177.949 175.900 -0.080 0.000 1.133 665 Y CA 0.867 58.927 58.100 -0.066 0.000 1.283 665 Y CB -0.357 38.127 38.460 0.039 0.000 1.001 665 Y HN 0.124 nan 8.280 nan 0.000 0.555 666 L N -1.276 119.990 121.223 0.073 0.000 2.291 666 L HA -0.122 4.224 4.340 0.010 0.000 0.214 666 L C 1.821 178.649 176.870 -0.069 0.000 1.120 666 L CA 1.305 56.155 54.840 0.016 0.000 0.799 666 L CB -0.324 41.755 42.059 0.034 0.000 0.925 666 L HN 0.164 nan 8.230 nan 0.000 0.446 667 T N -1.070 113.392 114.554 -0.154 0.000 3.046 667 T HA 0.242 4.598 4.350 0.010 0.000 0.242 667 T C 0.688 175.218 174.700 -0.283 0.000 1.018 667 T CA 0.192 62.140 62.100 -0.252 0.000 1.131 667 T CB 0.595 69.222 68.868 -0.403 0.000 0.904 667 T HN -0.159 nan 8.240 nan 0.000 0.459 668 I N 2.767 123.100 120.570 -0.394 0.000 2.328 668 I HA 0.372 4.548 4.170 0.010 0.000 0.287 668 I C 0.986 176.948 176.117 -0.258 0.000 1.012 668 I CA -0.862 60.207 61.300 -0.384 0.000 1.195 668 I CB 1.394 39.001 38.000 -0.655 0.000 1.350 668 I HN 0.099 nan 8.210 nan 0.000 0.464 669 K N 5.207 125.526 120.400 -0.135 0.000 2.025 669 K HA 0.001 4.327 4.320 0.010 0.000 0.207 669 K C 0.118 176.702 176.600 -0.027 0.000 1.049 669 K CA 1.232 57.481 56.287 -0.062 0.000 0.933 669 K CB 0.456 32.929 32.500 -0.046 0.000 0.714 669 K HN 0.317 nan 8.250 nan 0.000 0.438 670 K N 1.608 121.987 120.400 -0.036 0.000 2.626 670 K HA 0.317 4.643 4.320 0.010 0.000 0.223 670 K C -2.776 173.821 176.600 -0.005 0.000 0.992 670 K CA -1.960 54.323 56.287 -0.007 0.000 1.024 670 K CB 1.774 34.265 32.500 -0.015 0.000 1.225 670 K HN -0.003 nan 8.250 nan 0.000 0.498 671 P HA 0.130 nan 4.420 nan 0.000 0.265 671 P C -0.559 176.767 177.300 0.043 0.000 1.193 671 P CA -0.104 63.041 63.100 0.074 0.000 0.765 671 P CB 0.455 32.260 31.700 0.176 0.000 0.823 672 M N 3.252 122.871 119.600 0.031 0.000 2.413 672 M HA 0.445 4.931 4.480 0.010 0.000 0.287 672 M C -2.033 174.256 176.300 -0.017 0.000 1.186 672 M CA -0.522 54.765 55.300 -0.022 0.000 0.927 672 M CB 1.918 34.475 32.600 -0.071 0.000 1.715 672 M HN 0.358 nan 8.290 nan 0.000 0.478 673 D N 2.430 122.807 120.400 -0.037 0.000 2.643 673 D HA 0.380 5.026 4.640 0.010 0.000 0.283 673 D C -0.010 176.266 176.300 -0.042 0.000 1.242 673 D CA -0.602 53.393 54.000 -0.008 0.000 0.863 673 D CB 0.576 41.404 40.800 0.047 0.000 1.382 673 D HN 0.647 nan 8.370 nan 0.000 0.444 674 M N -0.192 119.423 119.600 0.025 0.000 2.319 674 M HA -0.006 4.480 4.480 0.010 0.000 0.265 674 M C 1.475 177.885 176.300 0.183 0.000 1.068 674 M CA 1.221 56.580 55.300 0.097 0.000 1.118 674 M CB -0.241 32.461 32.600 0.171 0.000 1.395 674 M HN 0.497 nan 8.290 nan 0.000 0.435 675 E N 0.678 120.949 120.200 0.118 0.000 2.077 675 E HA -0.193 4.162 4.350 0.010 0.000 0.193 675 E C 1.950 178.567 176.600 0.029 0.000 0.989 675 E CA 1.194 57.642 56.400 0.080 0.000 0.800 675 E CB 0.025 29.759 29.700 0.057 0.000 0.746 675 E HN 0.456 nan 8.360 nan 0.000 0.452 676 K N 0.347 120.756 120.400 0.015 0.000 2.057 676 K HA -0.087 4.238 4.320 0.010 0.000 0.206 676 K C 2.135 178.734 176.600 -0.001 0.000 1.050 676 K CA 0.869 57.153 56.287 -0.005 0.000 0.935 676 K CB -0.036 32.451 32.500 -0.021 0.000 0.715 676 K HN 0.111 nan 8.250 nan 0.000 0.439 677 I N 0.594 121.159 120.570 -0.009 0.000 2.179 677 I HA -0.283 3.893 4.170 0.010 0.000 0.242 677 I C 2.671 178.826 176.117 0.063 0.000 1.088 677 I CA 1.109 62.440 61.300 0.052 0.000 1.357 677 I CB -0.186 37.724 38.000 -0.150 0.000 1.051 677 I HN 0.156 nan 8.210 nan 0.000 0.409 678 R N 0.304 120.732 120.500 -0.119 0.000 2.081 678 R HA -0.188 4.158 4.340 0.010 0.000 0.235 678 R C 2.522 178.739 176.300 -0.139 0.000 1.131 678 R CA 1.815 57.705 56.100 -0.350 0.000 0.960 678 R CB -0.218 29.743 30.300 -0.565 0.000 0.856 678 R HN 0.208 nan 8.270 nan 0.000 0.436 679 S N -0.424 115.236 115.700 -0.066 0.000 2.356 679 S HA -0.220 4.256 4.470 0.010 0.000 0.223 679 S C 1.797 176.369 174.600 -0.045 0.000 1.032 679 S CA 1.679 59.852 58.200 -0.045 0.000 1.005 679 S CB -0.355 62.833 63.200 -0.020 0.000 0.867 679 S HN 0.560 nan 8.310 nan 0.000 0.449 680 H N 0.863 119.842 119.070 -0.153 0.000 2.319 680 H HA -0.036 4.526 4.556 0.009 0.000 0.299 680 H C 2.192 177.343 175.328 -0.295 0.000 1.092 680 H CA 2.351 58.218 56.048 -0.302 0.000 1.302 680 H CB -0.380 29.085 29.762 -0.495 0.000 1.373 680 H HN 0.441 nan 8.280 nan 0.000 0.497 681 M N -0.908 118.696 119.600 0.007 0.000 2.108 681 M HA -0.192 4.294 4.480 0.010 0.000 0.261 681 M C 1.326 177.612 176.300 -0.024 0.000 1.066 681 M CA 1.710 57.083 55.300 0.121 0.000 1.107 681 M CB 0.094 32.810 32.600 0.193 0.000 1.356 681 M HN 0.283 nan 8.290 nan 0.000 0.406 682 M N -0.083 119.477 119.600 -0.067 0.000 2.319 682 M HA 0.032 4.518 4.480 0.010 0.000 0.265 682 M C 2.086 178.331 176.300 -0.091 0.000 1.068 682 M CA 1.169 56.426 55.300 -0.071 0.000 1.118 682 M CB -1.403 31.151 32.600 -0.076 0.000 1.395 682 M HN 0.449 nan 8.290 nan 0.000 0.435 683 A N 0.252 122.991 122.820 -0.135 0.000 2.252 683 A HA 0.001 4.327 4.320 0.010 0.000 0.207 683 A C 0.898 178.370 177.584 -0.185 0.000 1.194 683 A CA 0.523 52.464 52.037 -0.160 0.000 0.809 683 A CB -0.881 18.006 19.000 -0.188 0.000 0.814 683 A HN 0.628 nan 8.150 nan 0.000 0.482 684 N N -1.167 117.435 118.700 -0.164 0.000 2.754 684 N HA -0.165 4.581 4.740 0.010 0.000 0.248 684 N C 0.434 175.818 175.510 -0.211 0.000 1.093 684 N CA 1.515 54.488 53.050 -0.129 0.000 0.699 684 N CB -1.397 37.046 38.487 -0.074 0.000 1.016 684 N HN 0.670 nan 8.380 nan 0.000 0.552 685 K N -0.938 119.202 120.400 -0.432 0.000 2.353 685 K HA 0.077 4.403 4.320 0.010 0.000 0.195 685 K C -0.375 175.957 176.600 -0.447 0.000 1.031 685 K CA 0.213 56.123 56.287 -0.629 0.000 1.079 685 K CB 0.389 32.109 32.500 -1.299 0.000 0.857 685 K HN 0.231 nan 8.250 nan 0.000 0.535 686 Y N 1.742 121.987 120.300 -0.093 0.000 2.350 686 Y HA 0.093 4.649 4.550 0.009 0.000 0.340 686 Y C 1.409 177.322 175.900 0.023 0.000 1.006 686 Y CA -0.551 57.578 58.100 0.048 0.000 1.166 686 Y CB 1.012 39.529 38.460 0.095 0.000 1.168 686 Y HN -0.092 nan 8.280 nan 0.000 0.502 687 Q N 1.690 121.613 119.800 0.204 0.000 2.269 687 Q HA 0.016 4.362 4.340 0.010 0.000 0.201 687 Q C -0.288 175.774 176.000 0.103 0.000 0.946 687 Q CA 0.926 56.797 55.803 0.114 0.000 0.877 687 Q CB 0.113 28.903 28.738 0.087 0.000 0.963 687 Q HN 0.880 nan 8.270 nan 0.000 0.472 688 D N -2.858 117.613 120.400 0.118 0.000 2.692 688 D HA 0.169 4.815 4.640 0.010 0.000 0.303 688 D C 0.534 176.858 176.300 0.040 0.000 1.278 688 D CA -0.711 53.332 54.000 0.070 0.000 0.852 688 D CB -0.070 40.759 40.800 0.050 0.000 1.375 688 D HN -0.160 nan 8.370 nan 0.000 0.453 689 I N 0.019 120.597 120.570 0.014 0.000 2.394 689 I HA -0.162 4.014 4.170 0.010 0.000 0.251 689 I C 1.103 177.200 176.117 -0.033 0.000 1.136 689 I CA 1.113 62.402 61.300 -0.018 0.000 1.425 689 I CB -0.243 37.750 38.000 -0.012 0.000 1.079 689 I HN 0.322 nan 8.210 nan 0.000 0.425 690 D N 0.648 121.045 120.400 -0.006 0.000 2.123 690 D HA -0.145 4.501 4.640 0.010 0.000 0.196 690 D C 2.395 178.698 176.300 0.005 0.000 0.992 690 D CA 1.365 55.367 54.000 0.004 0.000 0.833 690 D CB -0.175 40.637 40.800 0.019 0.000 0.954 690 D HN 0.195 nan 8.370 nan 0.000 0.455 691 S N 0.169 115.881 115.700 0.021 0.000 2.368 691 S HA -0.143 4.332 4.470 0.010 0.000 0.225 691 S C 1.911 176.458 174.600 -0.089 0.000 1.030 691 S CA 0.786 59.031 58.200 0.075 0.000 0.999 691 S CB -0.146 63.196 63.200 0.236 0.000 0.844 691 S HN 0.293 nan 8.310 nan 0.000 0.459 692 M N 1.317 120.647 119.600 -0.451 0.000 2.099 692 M HA -0.095 4.391 4.480 0.010 0.000 0.262 692 M C 1.918 178.139 176.300 -0.132 0.000 1.067 692 M CA 1.383 56.211 55.300 -0.788 0.000 1.124 692 M CB -0.303 31.864 32.600 -0.722 0.000 1.353 692 M HN 0.141 nan 8.290 nan 0.000 0.410 693 V N 0.952 120.863 119.914 -0.005 0.000 2.332 693 V HA -0.303 3.823 4.120 0.010 0.000 0.248 693 V C 2.004 178.167 176.094 0.115 0.000 1.055 693 V CA 2.258 64.622 62.300 0.106 0.000 1.038 693 V CB -0.924 30.919 31.823 0.034 0.000 0.651 693 V HN 0.551 nan 8.190 nan 0.000 0.450 694 E N -0.231 120.002 120.200 0.054 0.000 2.085 694 E HA -0.256 4.100 4.350 0.010 0.000 0.194 694 E C 1.991 178.611 176.600 0.032 0.000 0.994 694 E CA 1.557 57.988 56.400 0.053 0.000 0.801 694 E CB -0.203 29.526 29.700 0.048 0.000 0.743 694 E HN 0.593 nan 8.360 nan 0.000 0.453 695 D N -0.166 120.237 120.400 0.006 0.000 2.144 695 D HA -0.116 4.530 4.640 0.010 0.000 0.200 695 D C 1.648 177.849 176.300 -0.165 0.000 0.978 695 D CA 0.756 54.718 54.000 -0.064 0.000 0.833 695 D CB -0.223 40.550 40.800 -0.044 0.000 0.961 695 D HN 0.075 nan 8.370 nan 0.000 0.470 696 F N 0.801 120.649 119.950 -0.171 0.000 2.095 696 F HA -0.190 4.342 4.527 0.008 0.000 0.298 696 F C 2.536 178.100 175.800 -0.393 0.000 1.104 696 F CA 0.710 58.485 58.000 -0.374 0.000 1.232 696 F CB -0.696 38.156 39.000 -0.246 0.000 0.987 696 F HN -0.168 nan 8.300 nan 0.000 0.475 697 V N -0.024 119.963 119.914 0.122 0.000 2.392 697 V HA -0.374 3.752 4.120 0.010 0.000 0.249 697 V C 2.356 178.468 176.094 0.031 0.000 1.059 697 V CA 2.141 64.526 62.300 0.142 0.000 1.051 697 V CB -0.594 31.309 31.823 0.134 0.000 0.658 697 V HN 0.419 nan 8.190 nan 0.000 0.455 698 M N -0.915 118.672 119.600 -0.021 0.000 2.132 698 M HA -0.196 4.290 4.480 0.010 0.000 0.263 698 M C 2.210 178.480 176.300 -0.051 0.000 1.065 698 M CA 2.048 57.328 55.300 -0.033 0.000 1.122 698 M CB -0.181 32.397 32.600 -0.038 0.000 1.365 698 M HN 0.381 nan 8.290 nan 0.000 0.411 699 M N 0.105 119.626 119.600 -0.132 0.000 2.073 699 M HA -0.252 4.234 4.480 0.010 0.000 0.258 699 M C 1.606 177.883 176.300 -0.037 0.000 1.070 699 M CA 2.058 57.270 55.300 -0.147 0.000 1.103 699 M CB -0.297 32.102 32.600 -0.336 0.000 1.321 699 M HN 0.279 nan 8.290 nan 0.000 0.405 700 F N 1.001 120.947 119.950 -0.007 0.000 2.134 700 F HA -0.191 4.341 4.527 0.008 0.000 0.299 700 F C 2.403 178.154 175.800 -0.080 0.000 1.097 700 F CA 1.314 59.275 58.000 -0.065 0.000 1.264 700 F CB -1.532 37.380 39.000 -0.147 0.000 1.001 700 F HN 0.336 nan 8.300 nan 0.000 0.479 701 N N 0.464 119.212 118.700 0.079 0.000 2.104 701 N HA -0.187 4.559 4.740 0.010 0.000 0.190 701 N C 1.572 177.086 175.510 0.008 0.000 1.024 701 N CA 1.351 54.394 53.050 -0.011 0.000 0.853 701 N CB -0.486 37.985 38.487 -0.026 0.000 1.008 701 N HN 0.272 nan 8.380 nan 0.000 0.424 702 N N 1.484 120.206 118.700 0.037 0.000 2.069 702 N HA -0.112 4.634 4.740 0.010 0.000 0.191 702 N C 1.703 177.292 175.510 0.130 0.000 1.031 702 N CA 1.224 54.308 53.050 0.057 0.000 0.852 702 N CB -0.604 37.921 38.487 0.063 0.000 1.018 702 N HN 0.227 nan 8.380 nan 0.000 0.423 703 A N 0.030 122.962 122.820 0.188 0.000 2.019 703 A HA -0.122 4.203 4.320 0.010 0.000 0.219 703 A C 2.319 180.007 177.584 0.173 0.000 1.164 703 A CA 1.168 53.352 52.037 0.245 0.000 0.644 703 A CB -0.740 18.546 19.000 0.476 0.000 0.805 703 A HN 0.463 nan 8.150 nan 0.000 0.449 704 C N -1.274 118.053 119.300 0.045 0.000 2.618 704 C HA 0.080 4.545 4.460 0.010 0.000 0.264 704 C C 2.699 177.737 174.990 0.080 0.000 1.334 704 C CA 0.893 59.857 59.018 -0.090 0.000 1.731 704 C CB -1.337 26.019 27.740 -0.640 0.000 1.852 704 C HN 0.635 nan 8.230 nan 0.000 0.566 705 T N -0.025 114.569 114.554 0.068 0.000 2.812 705 T HA -0.112 4.244 4.350 0.010 0.000 0.264 705 T C 1.328 176.028 174.700 -0.000 0.000 1.042 705 T CA 1.535 63.637 62.100 0.004 0.000 1.140 705 T CB -0.282 68.535 68.868 -0.086 0.000 0.870 705 T HN 0.578 nan 8.240 nan 0.000 0.445 706 Y N 1.275 121.624 120.300 0.081 0.000 2.519 706 Y HA 0.211 4.767 4.550 0.010 0.000 0.287 706 Y C 1.216 177.174 175.900 0.097 0.000 1.128 706 Y CA -0.026 58.121 58.100 0.079 0.000 1.282 706 Y CB 0.114 38.619 38.460 0.075 0.000 1.027 706 Y HN 0.117 nan 8.280 nan 0.000 0.551 707 N N 0.869 119.740 118.700 0.285 0.000 2.466 707 N HA 0.083 4.829 4.740 0.010 0.000 0.294 707 N C -0.495 175.173 175.510 0.263 0.000 1.129 707 N CA -0.373 52.831 53.050 0.258 0.000 0.931 707 N CB 1.056 39.708 38.487 0.274 0.000 1.193 707 N HN 0.036 nan 8.380 nan 0.000 0.500 708 E N 1.185 121.456 120.200 0.118 0.000 2.366 708 E HA 0.155 4.511 4.350 0.010 0.000 0.266 708 E C -1.430 174.959 176.600 -0.352 0.000 1.051 708 E CA -1.773 54.599 56.400 -0.048 0.000 0.884 708 E CB 0.615 30.284 29.700 -0.052 0.000 1.006 708 E HN 0.283 nan 8.360 nan 0.000 0.417 709 P HA -0.158 nan 4.420 nan 0.000 0.217 709 P C 0.418 177.354 177.300 -0.607 0.000 1.148 709 P CA 1.341 63.636 63.100 -1.343 0.000 0.828 709 P CB 0.379 31.647 31.700 -0.721 0.000 0.783 710 E N -0.700 119.321 120.200 -0.298 0.000 2.358 710 E HA -0.025 4.331 4.350 0.010 0.000 0.195 710 E C 0.779 177.343 176.600 -0.061 0.000 1.010 710 E CA 0.208 56.526 56.400 -0.136 0.000 0.856 710 E CB -0.527 29.120 29.700 -0.088 0.000 0.795 710 E HN 0.310 nan 8.360 nan 0.000 0.504 711 S N 0.142 115.820 115.700 -0.037 0.000 2.585 711 S HA 0.052 4.528 4.470 0.010 0.000 0.273 711 S C 1.136 175.789 174.600 0.087 0.000 1.339 711 S CA -0.721 57.504 58.200 0.041 0.000 1.028 711 S CB 1.115 64.363 63.200 0.080 0.000 0.906 711 S HN 0.083 nan 8.310 nan 0.000 0.528 712 L N 2.497 123.765 121.223 0.075 0.000 2.012 712 L HA -0.023 4.323 4.340 0.010 0.000 0.210 712 L C 2.178 179.128 176.870 0.135 0.000 1.073 712 L CA 1.665 56.558 54.840 0.089 0.000 0.748 712 L CB -0.966 41.130 42.059 0.061 0.000 0.891 712 L HN 0.952 nan 8.230 nan 0.000 0.431 713 I N -1.933 118.713 120.570 0.127 0.000 2.208 713 I HA -0.383 3.793 4.170 0.010 0.000 0.245 713 I C 2.379 178.664 176.117 0.280 0.000 1.097 713 I CA 1.519 62.909 61.300 0.150 0.000 1.363 713 I CB -0.195 37.842 38.000 0.061 0.000 1.051 713 I HN 0.393 nan 8.210 nan 0.000 0.413 714 Y N 1.751 122.124 120.300 0.121 0.000 2.145 714 Y HA -0.263 4.293 4.550 0.010 0.000 0.286 714 Y C 2.443 178.385 175.900 0.070 0.000 1.145 714 Y CA 1.853 60.018 58.100 0.108 0.000 1.148 714 Y CB -0.233 38.269 38.460 0.071 0.000 0.981 714 Y HN 0.081 nan 8.280 nan 0.000 0.507 715 K N -0.397 120.195 120.400 0.319 0.000 2.057 715 K HA -0.167 4.159 4.320 0.010 0.000 0.206 715 K C 1.664 178.333 176.600 0.115 0.000 1.050 715 K CA 1.514 57.913 56.287 0.188 0.000 0.935 715 K CB -0.207 32.364 32.500 0.119 0.000 0.715 715 K HN 0.268 nan 8.250 nan 0.000 0.439 716 D N 0.772 121.266 120.400 0.156 0.000 2.144 716 D HA -0.123 4.523 4.640 0.010 0.000 0.199 716 D C 1.805 178.128 176.300 0.038 0.000 0.984 716 D CA 1.184 55.283 54.000 0.164 0.000 0.834 716 D CB -0.188 40.798 40.800 0.310 0.000 0.955 716 D HN 0.192 nan 8.370 nan 0.000 0.465 717 A N 0.380 123.242 122.820 0.070 0.000 1.908 717 A HA -0.170 4.156 4.320 0.010 0.000 0.218 717 A C 2.074 179.258 177.584 -0.667 0.000 1.181 717 A CA 1.093 52.893 52.037 -0.396 0.000 0.627 717 A CB -0.565 18.393 19.000 -0.070 0.000 0.818 717 A HN 0.158 nan 8.150 nan 0.000 0.445 718 L N -0.696 120.348 121.223 -0.299 0.000 2.072 718 L HA -0.076 4.270 4.340 0.010 0.000 0.205 718 L C 2.589 179.322 176.870 -0.228 0.000 1.079 718 L CA 1.196 55.899 54.840 -0.228 0.000 0.752 718 L CB -0.837 41.188 42.059 -0.057 0.000 0.906 718 L HN 0.197 nan 8.230 nan 0.000 0.436 719 V N -0.555 119.236 119.914 -0.205 0.000 2.255 719 V HA -0.296 3.830 4.120 0.010 0.000 0.247 719 V C 2.445 178.300 176.094 -0.398 0.000 1.051 719 V CA 1.688 63.846 62.300 -0.236 0.000 1.018 719 V CB -0.459 31.284 31.823 -0.134 0.000 0.641 719 V HN 0.335 nan 8.190 nan 0.000 0.445 720 L N -0.719 120.217 121.223 -0.479 0.000 2.141 720 L HA -0.175 4.171 4.340 0.010 0.000 0.209 720 L C 2.573 179.117 176.870 -0.545 0.000 1.094 720 L CA 1.563 56.092 54.840 -0.519 0.000 0.763 720 L CB -0.795 41.014 42.059 -0.417 0.000 0.908 720 L HN 0.523 nan 8.230 nan 0.000 0.437 721 H N 1.183 119.732 119.070 -0.869 0.000 2.352 721 H HA -0.179 4.384 4.556 0.010 0.000 0.299 721 H C 2.020 177.164 175.328 -0.306 0.000 1.097 721 H CA 1.686 57.428 56.048 -0.511 0.000 1.311 721 H CB 0.309 29.786 29.762 -0.474 0.000 1.377 721 H HN 0.300 nan 8.280 nan 0.000 0.504 722 K N 0.127 120.319 120.400 -0.346 0.000 2.057 722 K HA -0.078 4.248 4.320 0.010 0.000 0.207 722 K C 2.357 178.749 176.600 -0.346 0.000 1.049 722 K CA 1.223 57.312 56.287 -0.330 0.000 0.931 722 K CB 0.031 32.402 32.500 -0.216 0.000 0.714 722 K HN 0.099 nan 8.250 nan 0.000 0.440 723 V N 1.983 121.658 119.914 -0.398 0.000 2.332 723 V HA -0.256 3.870 4.120 0.010 0.000 0.248 723 V C 2.256 178.158 176.094 -0.320 0.000 1.055 723 V CA 1.556 63.623 62.300 -0.390 0.000 1.038 723 V CB -0.467 31.023 31.823 -0.556 0.000 0.651 723 V HN 0.262 nan 8.190 nan 0.000 0.450 724 L N -0.236 120.769 121.223 -0.363 0.000 2.012 724 L HA -0.151 4.195 4.340 0.010 0.000 0.210 724 L C 2.183 178.866 176.870 -0.311 0.000 1.073 724 L CA 1.980 56.596 54.840 -0.374 0.000 0.748 724 L CB -0.523 41.282 42.059 -0.422 0.000 0.891 724 L HN 0.216 nan 8.230 nan 0.000 0.431 725 L N -0.974 120.036 121.223 -0.355 0.000 2.156 725 L HA -0.143 4.203 4.340 0.010 0.000 0.208 725 L C 2.457 179.213 176.870 -0.190 0.000 1.095 725 L CA 1.169 55.843 54.840 -0.278 0.000 0.770 725 L CB -0.652 41.203 42.059 -0.340 0.000 0.914 725 L HN 0.355 nan 8.230 nan 0.000 0.439 726 E N -0.247 119.839 120.200 -0.190 0.000 2.106 726 E HA -0.151 4.205 4.350 0.010 0.000 0.192 726 E C 2.102 178.637 176.600 -0.108 0.000 0.984 726 E CA 1.650 57.971 56.400 -0.132 0.000 0.806 726 E CB -0.045 29.579 29.700 -0.126 0.000 0.750 726 E HN 0.418 nan 8.360 nan 0.000 0.458 727 T N 0.788 115.265 114.554 -0.128 0.000 2.737 727 T HA -0.162 4.194 4.350 0.010 0.000 0.265 727 T C 1.833 176.483 174.700 -0.083 0.000 1.038 727 T CA 1.217 63.258 62.100 -0.098 0.000 1.144 727 T CB -0.156 68.643 68.868 -0.115 0.000 0.866 727 T HN 0.134 nan 8.240 nan 0.000 0.434 728 R N 1.141 121.579 120.500 -0.102 0.000 2.096 728 R HA -0.124 4.222 4.340 0.010 0.000 0.235 728 R C 2.780 179.046 176.300 -0.057 0.000 1.127 728 R CA 1.698 57.753 56.100 -0.075 0.000 0.968 728 R CB -0.248 30.002 30.300 -0.084 0.000 0.861 728 R HN 0.360 nan 8.270 nan 0.000 0.440 729 R N 1.091 121.552 120.500 -0.065 0.000 2.092 729 R HA -0.104 4.242 4.340 0.010 0.000 0.231 729 R C 1.738 178.015 176.300 -0.038 0.000 1.119 729 R CA 1.798 57.869 56.100 -0.049 0.000 0.970 729 R CB -1.335 28.932 30.300 -0.054 0.000 0.864 729 R HN 0.398 nan 8.270 nan 0.000 0.440 730 D N 0.105 120.481 120.400 -0.040 0.000 2.264 730 D HA 0.031 4.676 4.640 0.010 0.000 0.208 730 D C 0.830 177.119 176.300 -0.020 0.000 0.966 730 D CA 0.700 54.684 54.000 -0.027 0.000 0.864 730 D CB -0.023 40.761 40.800 -0.027 0.000 0.933 730 D HN 0.494 nan 8.370 nan 0.000 0.499 731 L N 0.000 121.210 121.223 -0.022 0.000 2.949 731 L HA 0.000 4.346 4.340 0.010 0.000 0.249 731 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 731 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 731 L HN 0.000 nan 8.230 nan 0.000 0.502