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 3ifq_1_D DATA FIRST_RESID 628 DATA SEQUENCE VTRNDVAPTL MSVPQYRPRP ANPDEIGNFI DENLKAADSD PTAPPYDSLL DATA SEQUENCE VFDYEGXGXE AASLXSLNXX XSDQDQDYDY LNEWGNRFKK LADM 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 628 V HA 0.000 nan 4.120 nan 0.000 0.244 628 V C 0.000 176.043 176.094 -0.086 0.000 1.182 628 V CA 0.000 62.256 62.300 -0.074 0.000 1.235 628 V CB 0.000 31.747 31.823 -0.126 0.000 1.184 629 T N 5.123 119.623 114.554 -0.090 0.000 2.869 629 T HA 0.595 4.945 4.350 0.001 0.000 0.295 629 T C -0.134 174.508 174.700 -0.097 0.000 0.987 629 T CA -0.192 61.864 62.100 -0.073 0.000 1.109 629 T CB 0.318 69.155 68.868 -0.051 0.000 0.932 629 T HN 0.643 nan 8.240 nan 0.000 0.518 630 R N 4.206 124.665 120.500 -0.068 0.000 2.480 630 R HA 0.506 4.846 4.340 0.001 0.000 0.306 630 R C -0.834 175.446 176.300 -0.034 0.000 0.958 630 R CA -0.948 55.113 56.100 -0.064 0.000 0.861 630 R CB 1.211 31.478 30.300 -0.054 0.000 1.171 630 R HN 0.597 nan 8.270 nan 0.000 0.445 631 N N 1.800 120.484 118.700 -0.027 0.000 2.295 631 N HA 0.226 4.966 4.740 0.001 0.000 0.293 631 N C -1.482 174.038 175.510 0.018 0.000 1.040 631 N CA -0.683 52.364 53.050 -0.004 0.000 0.840 631 N CB 2.054 40.535 38.487 -0.009 0.000 1.468 631 N HN 0.421 nan 8.380 nan 0.000 0.478 632 D N 0.661 121.089 120.400 0.046 0.000 2.256 632 D HA 0.268 4.908 4.640 0.001 0.000 0.250 632 D C -0.135 176.206 176.300 0.068 0.000 1.093 632 D CA -0.053 54.004 54.000 0.094 0.000 0.882 632 D CB 1.809 42.712 40.800 0.172 0.000 1.185 632 D HN 0.054 nan 8.370 nan 0.000 0.437 633 V N 1.919 121.862 119.914 0.048 0.000 2.357 633 V HA 0.458 4.578 4.120 0.001 0.000 0.284 633 V C 0.539 176.527 176.094 -0.178 0.000 1.018 633 V CA -1.152 61.124 62.300 -0.040 0.000 0.841 633 V CB 1.152 32.960 31.823 -0.025 0.000 0.991 633 V HN 0.692 nan 8.190 nan 0.000 0.437 634 A N 7.491 130.104 122.820 -0.345 0.000 2.565 634 A HA 0.417 4.737 4.320 0.001 0.000 0.237 634 A C -2.033 175.331 177.584 -0.367 0.000 1.053 634 A CA -0.552 51.094 52.037 -0.653 0.000 0.755 634 A CB -0.524 18.199 19.000 -0.463 0.000 0.980 634 A HN 0.704 nan 8.150 nan 0.000 0.506 635 P HA 0.105 nan 4.420 nan 0.000 0.264 635 P C 0.026 177.265 177.300 -0.101 0.000 1.183 635 P CA 0.397 63.416 63.100 -0.135 0.000 0.763 635 P CB 0.455 32.114 31.700 -0.067 0.000 0.807 636 T N 4.151 118.670 114.554 -0.059 0.000 2.767 636 T HA 0.395 4.746 4.350 0.001 0.000 0.288 636 T C 0.553 175.236 174.700 -0.028 0.000 0.963 636 T CA -0.638 61.435 62.100 -0.044 0.000 1.019 636 T CB -0.425 68.423 68.868 -0.033 0.000 0.923 636 T HN 0.407 nan 8.240 nan 0.000 0.468 637 L N 2.584 123.792 121.223 -0.026 0.000 3.858 637 L HA -0.133 4.207 4.340 0.001 0.000 0.425 637 L C -0.151 176.711 176.870 -0.012 0.000 1.177 637 L CA 0.755 55.585 54.840 -0.016 0.000 0.943 637 L CB -2.575 39.477 42.059 -0.012 0.000 1.861 637 L HN 0.573 nan 8.230 nan 0.000 0.985 638 M N 0.422 120.013 119.600 -0.014 0.000 2.233 638 M HA 0.253 4.733 4.480 0.001 0.000 0.350 638 M C 1.012 177.309 176.300 -0.004 0.000 1.176 638 M CA 0.338 55.635 55.300 -0.006 0.000 1.150 638 M CB 1.365 33.964 32.600 -0.001 0.000 1.530 638 M HN 0.445 nan 8.290 nan 0.000 0.459 639 S N 2.825 118.522 115.700 -0.005 0.000 2.429 639 S HA 0.230 4.700 4.470 0.001 0.000 0.292 639 S C -0.087 174.508 174.600 -0.008 0.000 1.183 639 S CA -0.592 57.603 58.200 -0.009 0.000 1.088 639 S CB -0.289 62.902 63.200 -0.015 0.000 1.018 639 S HN 0.423 nan 8.310 nan 0.000 0.511 640 V N 8.943 128.857 119.914 0.001 0.000 2.694 640 V HA 0.147 4.267 4.120 0.001 0.000 0.306 640 V C -1.580 174.504 176.094 -0.017 0.000 1.054 640 V CA -1.279 61.029 62.300 0.013 0.000 1.161 640 V CB 0.045 31.889 31.823 0.035 0.000 0.916 640 V HN 0.714 nan 8.190 nan 0.000 0.490 641 P HA 0.147 nan 4.420 nan 0.000 0.270 641 P C -0.721 176.422 177.300 -0.261 0.000 1.242 641 P CA -0.062 62.916 63.100 -0.203 0.000 0.768 641 P CB 0.439 31.974 31.700 -0.274 0.000 0.820 642 Q N 2.527 122.184 119.800 -0.238 0.000 2.256 642 Q HA 0.304 4.644 4.340 0.001 0.000 0.254 642 Q C -0.653 175.203 176.000 -0.241 0.000 0.916 642 Q CA -0.301 55.429 55.803 -0.120 0.000 0.932 642 Q CB 0.691 29.403 28.738 -0.044 0.000 1.207 642 Q HN 0.427 nan 8.270 nan 0.000 0.426 643 Y N 0.503 120.804 120.300 0.000 0.000 2.419 643 Y HA 0.336 4.886 4.550 0.000 0.000 0.328 643 Y C 0.294 176.209 175.900 0.026 0.000 1.162 643 Y CA -0.947 57.148 58.100 -0.009 0.000 1.174 643 Y CB 0.975 39.430 38.460 -0.007 0.000 1.228 643 Y HN 0.480 nan 8.280 nan 0.000 0.473 644 R N 3.063 123.669 120.500 0.177 0.000 2.438 644 R HA 0.336 4.677 4.340 0.001 0.000 0.287 644 R C -2.661 173.831 176.300 0.321 0.000 1.077 644 R CA -1.479 54.735 56.100 0.189 0.000 1.034 644 R CB 0.308 30.700 30.300 0.154 0.000 0.993 644 R HN 0.357 nan 8.270 nan 0.000 0.459 645 P HA -0.051 nan 4.420 nan 0.000 0.269 645 P C -0.882 176.533 177.300 0.193 0.000 1.217 645 P CA 0.069 63.280 63.100 0.185 0.000 0.783 645 P CB 0.440 32.198 31.700 0.097 0.000 0.898 646 R N 2.834 123.335 120.500 0.002 0.000 2.442 646 R HA 0.204 4.544 4.340 0.001 0.000 0.291 646 R C -1.770 174.357 176.300 -0.288 0.000 1.069 646 R CA -1.274 54.593 56.100 -0.388 0.000 1.022 646 R CB -0.118 29.982 30.300 -0.333 0.000 0.976 646 R HN 0.443 nan 8.270 nan 0.000 0.443 647 P HA 0.089 nan 4.420 nan 0.000 0.274 647 P C -0.709 176.493 177.300 -0.163 0.000 1.246 647 P CA -0.156 62.837 63.100 -0.179 0.000 0.795 647 P CB 1.219 32.836 31.700 -0.138 0.000 1.006 648 A N 1.190 123.955 122.820 -0.092 0.000 2.115 648 A HA 0.071 4.391 4.320 0.001 0.000 0.211 648 A C 0.735 178.283 177.584 -0.060 0.000 1.169 648 A CA 0.209 52.202 52.037 -0.074 0.000 0.787 648 A CB -0.650 18.321 19.000 -0.048 0.000 0.858 648 A HN 0.740 nan 8.150 nan 0.000 0.474 649 N N -0.451 118.219 118.700 -0.050 0.000 2.456 649 N HA 0.440 5.180 4.740 0.001 0.000 0.296 649 N C -2.676 172.814 175.510 -0.034 0.000 1.102 649 N CA -2.320 50.709 53.050 -0.034 0.000 0.924 649 N CB 0.731 39.207 38.487 -0.018 0.000 1.186 649 N HN -0.216 nan 8.380 nan 0.000 0.492 650 P HA -0.090 nan 4.420 nan 0.000 0.217 650 P C 0.269 177.570 177.300 0.002 0.000 1.151 650 P CA 1.169 64.260 63.100 -0.015 0.000 0.828 650 P CB 0.090 31.785 31.700 -0.009 0.000 0.788 651 D N -0.153 120.250 120.400 0.005 0.000 2.263 651 D HA -0.177 4.463 4.640 0.001 0.000 0.208 651 D C 1.368 177.684 176.300 0.027 0.000 0.971 651 D CA 1.104 55.113 54.000 0.015 0.000 0.867 651 D CB -1.093 39.713 40.800 0.011 0.000 0.929 651 D HN 0.261 nan 8.370 nan 0.000 0.492 652 E N -0.996 119.221 120.200 0.027 0.000 2.463 652 E HA 0.119 4.469 4.350 0.001 0.000 0.193 652 E C 1.164 177.819 176.600 0.092 0.000 1.041 652 E CA -0.309 56.123 56.400 0.053 0.000 0.879 652 E CB 0.195 29.922 29.700 0.045 0.000 0.997 652 E HN 0.189 nan 8.360 nan 0.000 0.478 653 I N 0.558 121.168 120.570 0.067 0.000 2.439 653 I HA -0.082 4.089 4.170 0.001 0.000 0.251 653 I C 2.040 178.273 176.117 0.194 0.000 1.139 653 I CA 1.097 62.462 61.300 0.107 0.000 1.438 653 I CB -0.225 37.798 38.000 0.038 0.000 1.085 653 I HN 0.066 nan 8.210 nan 0.000 0.427 654 G N 0.068 108.940 108.800 0.120 0.000 2.414 654 G HA2 -0.296 3.664 3.960 0.001 0.000 0.215 654 G HA3 -0.296 3.664 3.960 0.001 0.000 0.215 654 G C 1.638 176.598 174.900 0.100 0.000 1.188 654 G CA 0.694 45.853 45.100 0.098 0.000 0.783 654 G HN 0.388 nan 8.290 nan 0.000 0.537 655 N N 0.395 119.155 118.700 0.099 0.000 2.149 655 N HA -0.146 4.595 4.740 0.001 0.000 0.188 655 N C 1.973 177.548 175.510 0.108 0.000 1.019 655 N CA 1.212 54.312 53.050 0.083 0.000 0.857 655 N CB -0.356 38.176 38.487 0.076 0.000 0.997 655 N HN 0.303 nan 8.380 nan 0.000 0.426 656 F N 1.451 121.413 119.950 0.020 0.000 2.095 656 F HA -0.072 4.455 4.527 0.001 0.000 0.298 656 F C 2.263 178.086 175.800 0.038 0.000 1.104 656 F CA 1.256 59.273 58.000 0.029 0.000 1.232 656 F CB -0.474 38.542 39.000 0.026 0.000 0.987 656 F HN -0.016 nan 8.300 nan 0.000 0.475 657 I N 0.391 120.943 120.570 -0.029 0.000 2.226 657 I HA -0.300 3.870 4.170 0.001 0.000 0.245 657 I C 1.941 177.977 176.117 -0.135 0.000 1.100 657 I CA 1.662 62.878 61.300 -0.140 0.000 1.374 657 I CB -0.656 37.373 38.000 0.049 0.000 1.057 657 I HN 0.159 nan 8.210 nan 0.000 0.413 658 D N 0.533 120.897 120.400 -0.060 0.000 2.097 658 D HA -0.230 4.410 4.640 0.001 0.000 0.195 658 D C 2.008 178.261 176.300 -0.078 0.000 0.989 658 D CA 1.245 55.216 54.000 -0.048 0.000 0.827 658 D CB -0.215 40.577 40.800 -0.015 0.000 0.966 658 D HN 0.363 nan 8.370 nan 0.000 0.456 659 E N 0.181 120.323 120.200 -0.096 0.000 2.038 659 E HA -0.194 4.156 4.350 0.001 0.000 0.195 659 E C 1.553 178.067 176.600 -0.143 0.000 1.000 659 E CA 1.087 57.427 56.400 -0.100 0.000 0.803 659 E CB 0.074 29.731 29.700 -0.072 0.000 0.750 659 E HN 0.057 nan 8.360 nan 0.000 0.448 660 N N 0.308 118.870 118.700 -0.230 0.000 2.381 660 N HA -0.113 4.627 4.740 0.001 0.000 0.182 660 N C 1.509 176.984 175.510 -0.060 0.000 1.025 660 N CA 0.329 53.286 53.050 -0.154 0.000 0.888 660 N CB -0.153 38.176 38.487 -0.263 0.000 0.965 660 N HN 0.158 nan 8.380 nan 0.000 0.438 661 L N 1.358 122.528 121.223 -0.089 0.000 2.046 661 L HA -0.064 4.276 4.340 0.001 0.000 0.208 661 L C 1.843 178.689 176.870 -0.040 0.000 1.077 661 L CA 1.649 56.465 54.840 -0.039 0.000 0.747 661 L CB -0.406 41.629 42.059 -0.041 0.000 0.896 661 L HN 0.041 nan 8.230 nan 0.000 0.432 662 K N -1.297 119.062 120.400 -0.067 0.000 2.097 662 K HA -0.076 4.244 4.320 0.001 0.000 0.205 662 K C 2.053 178.592 176.600 -0.102 0.000 1.050 662 K CA 1.088 57.333 56.287 -0.070 0.000 0.938 662 K CB -0.196 32.263 32.500 -0.068 0.000 0.718 662 K HN 0.375 nan 8.250 nan 0.000 0.442 663 A N 1.468 124.184 122.820 -0.173 0.000 1.902 663 A HA -0.125 4.195 4.320 0.001 0.000 0.217 663 A C 2.348 179.812 177.584 -0.201 0.000 1.181 663 A CA 1.863 53.722 52.037 -0.298 0.000 0.623 663 A CB -0.650 17.952 19.000 -0.664 0.000 0.818 663 A HN 0.329 nan 8.150 nan 0.000 0.443 664 A N -0.126 122.659 122.820 -0.059 0.000 1.877 664 A HA -0.163 4.157 4.320 0.001 0.000 0.216 664 A C 1.671 179.272 177.584 0.029 0.000 1.186 664 A CA 1.761 53.848 52.037 0.084 0.000 0.620 664 A CB -0.586 18.510 19.000 0.159 0.000 0.822 664 A HN 0.417 nan 8.150 nan 0.000 0.443 665 D N -0.189 120.211 120.400 0.001 0.000 2.378 665 D HA 0.018 4.659 4.640 0.001 0.000 0.222 665 D C 0.567 176.861 176.300 -0.010 0.000 0.980 665 D CA 0.861 54.859 54.000 -0.003 0.000 0.907 665 D CB 0.065 40.859 40.800 -0.011 0.000 0.899 665 D HN 0.305 nan 8.370 nan 0.000 0.527 666 S N 0.104 115.790 115.700 -0.022 0.000 2.843 666 S HA 0.009 4.479 4.470 0.001 0.000 0.249 666 S C -0.171 174.418 174.600 -0.018 0.000 1.047 666 S CA -0.641 57.545 58.200 -0.024 0.000 1.042 666 S CB 0.890 64.066 63.200 -0.040 0.000 0.936 666 S HN 0.071 nan 8.310 nan 0.000 0.531 667 D N 3.178 123.580 120.400 0.002 0.000 2.342 667 D HA 0.186 4.826 4.640 0.001 0.000 0.260 667 D C -1.758 174.564 176.300 0.037 0.000 1.278 667 D CA -1.725 52.289 54.000 0.024 0.000 0.910 667 D CB 1.303 42.140 40.800 0.062 0.000 1.079 667 D HN 0.077 nan 8.370 nan 0.000 0.496 668 P HA -0.027 nan 4.420 nan 0.000 0.231 668 P C 1.163 178.507 177.300 0.074 0.000 1.168 668 P CA 0.741 63.866 63.100 0.043 0.000 0.779 668 P CB 0.157 31.870 31.700 0.022 0.000 0.844 669 T N -3.479 111.124 114.554 0.081 0.000 3.067 669 T HA 0.229 4.580 4.350 0.001 0.000 0.261 669 T C 0.983 175.822 174.700 0.231 0.000 1.110 669 T CA 0.057 62.222 62.100 0.109 0.000 1.113 669 T CB -0.643 68.272 68.868 0.077 0.000 0.917 669 T HN 0.015 nan 8.240 nan 0.000 0.499 670 A N 2.945 125.870 122.820 0.175 0.000 2.388 670 A HA 0.607 4.927 4.320 0.001 0.000 0.257 670 A C -2.154 175.499 177.584 0.114 0.000 1.095 670 A CA -1.595 50.530 52.037 0.147 0.000 0.791 670 A CB -0.142 18.898 19.000 0.067 0.000 1.029 670 A HN 0.284 nan 8.150 nan 0.000 0.489 671 P HA 0.178 nan 4.420 nan 0.000 0.270 671 P C -2.338 174.878 177.300 -0.140 0.000 1.221 671 P CA -0.326 62.526 63.100 -0.414 0.000 0.788 671 P CB -0.468 30.891 31.700 -0.568 0.000 0.904 672 P HA 0.209 nan 4.420 nan 0.000 0.279 672 P C -1.031 176.257 177.300 -0.020 0.000 1.239 672 P CA -0.048 62.958 63.100 -0.156 0.000 0.789 672 P CB 0.226 31.889 31.700 -0.063 0.000 0.933 673 Y N 0.037 120.338 120.300 0.002 0.000 2.307 673 Y HA 0.237 4.788 4.550 0.001 0.000 0.324 673 Y C 1.034 176.935 175.900 0.002 0.000 1.238 673 Y CA -0.944 57.157 58.100 0.002 0.000 1.280 673 Y CB -0.017 38.444 38.460 0.001 0.000 1.248 673 Y HN 0.327 nan 8.280 nan 0.000 0.508 674 D N 0.188 120.694 120.400 0.177 0.000 2.378 674 D HA 0.257 4.898 4.640 0.001 0.000 0.238 674 D C -0.087 176.265 176.300 0.088 0.000 1.180 674 D CA 0.206 54.263 54.000 0.095 0.000 0.895 674 D CB 0.607 41.443 40.800 0.060 0.000 1.192 674 D HN 0.513 nan 8.370 nan 0.000 0.438 675 S N 0.001 115.735 115.700 0.057 0.000 2.634 675 S HA 0.762 5.233 4.470 0.001 0.000 0.296 675 S C -0.685 173.929 174.600 0.023 0.000 1.104 675 S CA -0.994 57.230 58.200 0.040 0.000 0.920 675 S CB 1.202 64.419 63.200 0.029 0.000 1.111 675 S HN 0.334 nan 8.310 nan 0.000 0.493 676 L N 0.900 122.125 121.223 0.004 0.000 2.333 676 L HA 0.601 4.941 4.340 0.001 0.000 0.269 676 L C -1.163 175.665 176.870 -0.070 0.000 1.010 676 L CA -0.989 53.843 54.840 -0.013 0.000 0.818 676 L CB 1.774 43.827 42.059 -0.010 0.000 1.306 676 L HN 0.615 nan 8.230 nan 0.000 0.430 677 L N 3.368 124.513 121.223 -0.131 0.000 2.401 677 L HA 0.341 4.682 4.340 0.001 0.000 0.263 677 L C -0.538 176.004 176.870 -0.546 0.000 1.004 677 L CA -0.663 53.957 54.840 -0.367 0.000 0.881 677 L CB 1.639 43.403 42.059 -0.491 0.000 1.219 677 L HN 0.242 nan 8.230 nan 0.000 0.441 678 V N 3.403 123.120 119.914 -0.329 0.000 2.393 678 V HA 0.048 4.168 4.120 0.001 0.000 0.257 678 V C 0.286 176.241 176.094 -0.232 0.000 1.040 678 V CA 0.374 62.559 62.300 -0.192 0.000 1.097 678 V CB -0.929 30.843 31.823 -0.085 0.000 1.101 678 V HN 0.324 nan 8.190 nan 0.000 0.479 679 F N 3.958 123.926 119.950 0.030 0.000 2.389 679 F HA 0.427 4.954 4.527 -0.001 0.000 0.337 679 F C 0.728 176.561 175.800 0.055 0.000 1.112 679 F CA -0.482 57.544 58.000 0.045 0.000 1.192 679 F CB 1.089 40.115 39.000 0.044 0.000 1.185 679 F HN 0.651 nan 8.300 nan 0.000 0.552 680 D N 0.615 121.173 120.400 0.263 0.000 3.216 680 D HA 0.021 4.662 4.640 0.001 0.000 0.348 680 D C -1.095 175.313 176.300 0.180 0.000 1.407 680 D CA -0.431 53.671 54.000 0.169 0.000 0.744 680 D CB -1.183 39.673 40.800 0.092 0.000 1.264 680 D HN 0.339 nan 8.370 nan 0.000 0.543 681 Y N 1.681 122.040 120.300 0.097 0.000 2.587 681 Y HA 0.188 4.739 4.550 0.002 0.000 0.344 681 Y C 0.944 176.867 175.900 0.038 0.000 1.061 681 Y CA 0.128 58.265 58.100 0.061 0.000 1.370 681 Y CB 0.879 39.368 38.460 0.049 0.000 1.163 681 Y HN 0.185 nan 8.280 nan 0.000 0.527 682 E N 5.384 125.365 120.200 -0.364 0.000 2.349 682 E HA 0.295 4.645 4.350 0.001 0.000 0.201 682 E C 0.765 177.082 176.600 -0.472 0.000 1.087 682 E CA 0.410 56.629 56.400 -0.302 0.000 1.128 682 E CB -0.545 29.061 29.700 -0.158 0.000 1.188 682 E HN 1.085 nan 8.360 nan 0.000 0.445 688 A N 1.853 124.675 122.820 0.002 0.000 2.526 688 A HA 0.398 4.718 4.320 0.001 0.000 0.267 688 A C 0.354 177.940 177.584 0.004 0.000 1.095 688 A CA 0.658 52.697 52.037 0.003 0.000 0.775 688 A CB -0.211 18.790 19.000 0.002 0.000 1.036 688 A HN 0.512 nan 8.150 nan 0.000 0.510 689 A N 3.694 126.517 122.820 0.004 0.000 2.350 689 A HA 0.534 4.854 4.320 0.001 0.000 0.293 689 A C 0.872 178.459 177.584 0.004 0.000 1.231 689 A CA 0.191 52.231 52.037 0.005 0.000 0.883 689 A CB -0.661 18.343 19.000 0.006 0.000 1.133 689 A HN 1.893 nan 8.150 nan 0.000 0.533 690 S N 1.179 116.881 115.700 0.004 0.000 3.341 690 S HA -0.134 4.336 4.470 0.001 0.000 0.414 690 S C 0.292 174.895 174.600 0.004 0.000 0.869 690 S CA 0.664 58.866 58.200 0.004 0.000 1.349 690 S CB -1.707 61.495 63.200 0.004 0.000 0.938 690 S HN 0.660 nan 8.310 nan 0.000 0.615 694 L N 0.624 121.850 121.223 0.004 0.000 2.529 694 L HA 0.330 4.670 4.340 0.001 0.000 0.223 694 L C 0.510 177.382 176.870 0.004 0.000 1.113 694 L CA 0.202 55.044 54.840 0.004 0.000 0.861 694 L CB -0.519 41.542 42.059 0.004 0.000 1.012 694 L HN 0.542 nan 8.230 nan 0.000 0.461 700 D N 3.090 123.490 120.400 -0.000 0.000 2.477 700 D HA 0.372 5.013 4.640 0.001 0.000 0.239 700 D C 0.256 176.551 176.300 -0.007 0.000 1.102 700 D CA -0.053 53.946 54.000 -0.002 0.000 0.901 700 D CB 1.094 41.894 40.800 -0.000 0.000 1.026 700 D HN 0.593 nan 8.370 nan 0.000 0.515 701 Q N 0.433 120.227 119.800 -0.011 0.000 2.171 701 Q HA 0.277 4.618 4.340 0.001 0.000 0.217 701 Q C -0.329 175.653 176.000 -0.029 0.000 0.995 701 Q CA -0.791 55.002 55.803 -0.018 0.000 0.979 701 Q CB 1.159 29.887 28.738 -0.018 0.000 1.152 701 Q HN 0.260 nan 8.270 nan 0.000 0.525 702 D N 1.856 122.233 120.400 -0.038 0.000 2.351 702 D HA 0.069 4.709 4.640 0.001 0.000 0.251 702 D C -0.677 175.569 176.300 -0.091 0.000 1.137 702 D CA 0.406 54.372 54.000 -0.057 0.000 0.879 702 D CB 0.730 41.498 40.800 -0.054 0.000 1.181 702 D HN 0.255 nan 8.370 nan 0.000 0.448 703 Q N 2.056 121.776 119.800 -0.133 0.000 2.523 703 Q HA 0.273 4.614 4.340 0.001 0.000 0.251 703 Q C -1.221 174.514 176.000 -0.443 0.000 1.033 703 Q CA -0.696 54.956 55.803 -0.250 0.000 0.746 703 Q CB 1.366 29.984 28.738 -0.200 0.000 1.189 703 Q HN 0.271 nan 8.270 nan 0.000 0.508 704 D N 1.165 121.308 120.400 -0.430 0.000 2.362 704 D HA 0.192 4.832 4.640 0.001 0.000 0.247 704 D C -0.683 175.282 176.300 -0.557 0.000 1.050 704 D CA -0.467 53.265 54.000 -0.447 0.000 0.839 704 D CB 1.094 41.771 40.800 -0.206 0.000 1.283 704 D HN 0.363 nan 8.370 nan 0.000 0.477 705 Y N 1.143 121.285 120.300 -0.263 0.000 2.832 705 Y HA 0.146 4.696 4.550 0.000 0.000 0.372 705 Y C 0.981 176.473 175.900 -0.679 0.000 1.238 705 Y CA -0.594 57.132 58.100 -0.624 0.000 1.713 705 Y CB 0.054 38.209 38.460 -0.508 0.000 1.809 705 Y HN 0.152 nan 8.280 nan 0.000 0.472 706 D N -0.055 120.090 120.400 -0.426 0.000 2.149 706 D HA -0.217 4.423 4.640 0.001 0.000 0.201 706 D C 1.807 177.880 176.300 -0.380 0.000 0.972 706 D CA 1.376 55.202 54.000 -0.291 0.000 0.835 706 D CB -0.435 40.273 40.800 -0.153 0.000 0.966 706 D HN 0.698 nan 8.370 nan 0.000 0.476 707 Y N 0.531 120.635 120.300 -0.326 0.000 2.403 707 Y HA -0.014 4.536 4.550 0.001 0.000 0.291 707 Y C 2.134 177.446 175.900 -0.981 0.000 1.143 707 Y CA 0.375 58.112 58.100 -0.605 0.000 1.257 707 Y CB -0.944 37.124 38.460 -0.653 0.000 0.984 707 Y HN -0.110 nan 8.280 nan 0.000 0.550 708 L N 0.797 121.470 121.223 -0.917 0.000 2.127 708 L HA -0.222 4.119 4.340 0.001 0.000 0.211 708 L C 1.673 178.354 176.870 -0.317 0.000 1.089 708 L CA 1.327 55.799 54.840 -0.614 0.000 0.757 708 L CB -0.577 41.268 42.059 -0.356 0.000 0.899 708 L HN 0.341 nan 8.230 nan 0.000 0.434 709 N N 0.416 118.955 118.700 -0.269 0.000 2.459 709 N HA -0.109 4.632 4.740 0.001 0.000 0.181 709 N C 0.381 175.846 175.510 -0.074 0.000 1.046 709 N CA 0.829 53.807 53.050 -0.120 0.000 0.904 709 N CB -0.043 38.382 38.487 -0.104 0.000 0.964 709 N HN 0.409 nan 8.380 nan 0.000 0.444 710 E N -1.044 119.064 120.200 -0.153 0.000 3.105 710 E HA 0.150 4.500 4.350 0.001 0.000 0.219 710 E C -0.405 176.291 176.600 0.161 0.000 1.064 710 E CA -0.223 56.165 56.400 -0.020 0.000 1.342 710 E CB -0.206 29.478 29.700 -0.027 0.000 1.295 710 E HN 0.211 nan 8.360 nan 0.000 0.438 711 W N 0.657 121.971 121.300 0.023 0.000 2.300 711 W HA 0.469 5.129 4.660 0.000 0.000 0.366 711 W C 0.992 177.610 176.519 0.164 0.000 0.913 711 W CA -0.289 57.068 57.345 0.019 0.000 2.200 711 W CB 0.091 29.395 29.460 -0.260 0.000 1.182 711 W HN 0.382 nan 8.180 nan 0.000 0.586 712 G N 2.301 111.287 108.800 0.309 0.000 2.543 712 G HA2 -0.471 3.489 3.960 0.001 0.000 0.286 712 G HA3 -0.471 3.489 3.960 0.001 0.000 0.286 712 G C 1.140 176.164 174.900 0.206 0.000 1.153 712 G CA 1.180 46.411 45.100 0.219 0.000 0.968 712 G HN 0.244 nan 8.290 nan 0.000 0.544 713 N N 0.813 119.619 118.700 0.176 0.000 2.187 713 N HA 0.067 4.807 4.740 0.001 0.000 0.190 713 N C 1.925 177.498 175.510 0.104 0.000 1.052 713 N CA 1.589 54.708 53.050 0.115 0.000 0.863 713 N CB -0.611 37.916 38.487 0.068 0.000 1.041 713 N HN 0.645 nan 8.380 nan 0.000 0.447 714 R N -0.913 119.618 120.500 0.052 0.000 2.339 714 R HA 0.159 4.499 4.340 0.001 0.000 0.199 714 R C 0.458 176.642 176.300 -0.194 0.000 1.018 714 R CA 0.327 56.371 56.100 -0.095 0.000 1.036 714 R CB -0.383 29.798 30.300 -0.198 0.000 0.899 714 R HN 0.275 nan 8.270 nan 0.000 0.473 715 F N 0.279 120.307 119.950 0.130 0.000 2.721 715 F HA 0.080 4.607 4.527 0.000 0.000 0.301 715 F C 1.968 177.830 175.800 0.102 0.000 1.096 715 F CA 0.021 58.125 58.000 0.173 0.000 1.308 715 F CB 0.411 39.623 39.000 0.354 0.000 1.086 715 F HN -0.064 nan 8.300 nan 0.000 0.587 716 K N 0.763 121.286 120.400 0.205 0.000 2.283 716 K HA -0.102 4.219 4.320 0.001 0.000 0.202 716 K C 1.396 178.036 176.600 0.067 0.000 1.048 716 K CA 1.132 57.488 56.287 0.115 0.000 0.948 716 K CB -0.228 32.322 32.500 0.083 0.000 0.742 716 K HN 0.191 nan 8.250 nan 0.000 0.458 717 K N 1.115 121.545 120.400 0.049 0.000 2.025 717 K HA -0.041 4.279 4.320 0.001 0.000 0.207 717 K C 2.133 178.744 176.600 0.019 0.000 1.049 717 K CA 1.361 57.656 56.287 0.014 0.000 0.933 717 K CB -0.221 32.268 32.500 -0.018 0.000 0.714 717 K HN 0.117 nan 8.250 nan 0.000 0.438 718 L N 0.616 121.869 121.223 0.051 0.000 2.141 718 L HA -0.104 4.237 4.340 0.001 0.000 0.209 718 L C 2.566 179.443 176.870 0.010 0.000 1.094 718 L CA 0.759 55.626 54.840 0.045 0.000 0.763 718 L CB -0.508 41.634 42.059 0.139 0.000 0.908 718 L HN 0.208 nan 8.230 nan 0.000 0.437 719 A N -0.138 122.705 122.820 0.037 0.000 1.972 719 A HA -0.211 4.109 4.320 0.001 0.000 0.219 719 A C 1.805 179.380 177.584 -0.016 0.000 1.169 719 A CA 1.781 53.814 52.037 -0.006 0.000 0.635 719 A CB -0.408 18.598 19.000 0.010 0.000 0.810 719 A HN 0.337 nan 8.150 nan 0.000 0.446 720 D N -0.469 119.929 120.400 -0.003 0.000 2.219 720 D HA -0.017 4.624 4.640 0.001 0.000 0.205 720 D C 1.134 177.422 176.300 -0.020 0.000 0.970 720 D CA 0.848 54.842 54.000 -0.009 0.000 0.851 720 D CB -0.142 40.656 40.800 -0.003 0.000 0.943 720 D HN 0.494 nan 8.370 nan 0.000 0.488 721 M N 0.000 119.582 119.600 -0.030 0.000 2.572 721 M HA 0.000 4.480 4.480 0.001 0.000 0.227 721 M CA 0.000 55.274 55.300 -0.043 0.000 0.988 721 M CB 0.000 32.571 32.600 -0.048 0.000 1.302 721 M HN 0.000 nan 8.290 nan 0.000 0.411