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 3hw2_1_B DATA FIRST_RESID 772 DATA SEQUENCE TITKEGMLHY KAGTSYLGKE HWKTCFVVLS NGILYQYPDR TDVIPLLSVN DATA SEQUENCE MGGEQCGGCR RANTTDRPHA FQVILSDRPC LELSAESEAE MAEWMQHLCQ DATA SEQUENCE AVSKG 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 772 T HA 0.000 nan 4.350 nan 0.000 0.228 772 T C 0.000 174.705 174.700 0.008 0.000 1.109 772 T CA 0.000 62.104 62.100 0.006 0.000 1.349 772 T CB 0.000 68.873 68.868 0.009 0.000 0.612 773 I N 1.573 122.143 120.570 -0.000 0.000 2.886 773 I HA 0.524 4.688 4.170 -0.012 0.000 0.299 773 I C 1.253 177.338 176.117 -0.053 0.000 1.044 773 I CA 0.703 62.001 61.300 -0.004 0.000 1.310 773 I CB 1.337 39.340 38.000 0.004 0.000 1.441 773 I HN 0.565 nan 8.210 nan 0.000 0.578 774 T N 2.855 117.356 114.554 -0.088 0.000 3.330 774 T HA 0.269 4.612 4.350 -0.012 0.000 0.240 774 T C -0.055 174.462 174.700 -0.305 0.000 0.988 774 T CA -0.173 61.791 62.100 -0.226 0.000 1.253 774 T CB 0.127 68.848 68.868 -0.244 0.000 1.163 774 T HN 0.428 nan 8.240 nan 0.000 0.382 775 K N 1.255 121.506 120.400 -0.248 0.000 2.508 775 K HA 0.463 4.776 4.320 -0.012 0.000 0.260 775 K C -1.638 174.899 176.600 -0.105 0.000 0.949 775 K CA -0.636 55.474 56.287 -0.296 0.000 0.834 775 K CB 2.238 34.346 32.500 -0.655 0.000 1.365 775 K HN 0.472 nan 8.250 nan 0.000 0.437 776 E N 0.899 121.061 120.200 -0.064 0.000 2.450 776 E HA 0.827 5.170 4.350 -0.012 0.000 0.272 776 E C -0.449 176.263 176.600 0.186 0.000 0.967 776 E CA -1.180 55.265 56.400 0.076 0.000 0.818 776 E CB 2.032 31.831 29.700 0.166 0.000 1.401 776 E HN 0.728 nan 8.360 nan 0.000 0.450 777 G N -0.402 108.504 108.800 0.177 0.000 2.361 777 G HA2 0.252 4.205 3.960 -0.012 0.000 0.331 777 G HA3 0.252 4.205 3.960 -0.012 0.000 0.331 777 G C -1.482 173.656 174.900 0.398 0.000 1.324 777 G CA -0.619 44.730 45.100 0.417 0.000 0.984 777 G HN 0.442 nan 8.290 nan 0.000 0.586 778 M N -0.153 119.706 119.600 0.431 0.000 2.274 778 M HA 0.873 5.346 4.480 -0.012 0.000 0.344 778 M C -0.127 176.348 176.300 0.292 0.000 1.161 778 M CA -0.283 55.228 55.300 0.352 0.000 1.126 778 M CB 0.955 33.731 32.600 0.294 0.000 1.522 778 M HN 0.561 nan 8.290 nan 0.000 0.461 779 L N 1.393 122.736 121.223 0.199 0.000 2.491 779 L HA 0.490 4.823 4.340 -0.012 0.000 0.254 779 L C -1.432 175.555 176.870 0.196 0.000 1.048 779 L CA -1.010 53.951 54.840 0.202 0.000 0.855 779 L CB 2.414 44.469 42.059 -0.006 0.000 1.466 779 L HN 0.572 nan 8.230 nan 0.000 0.409 780 H N -0.008 119.155 119.070 0.155 0.000 2.539 780 H HA 0.456 5.005 4.556 -0.012 0.000 0.332 780 H C -1.396 174.204 175.328 0.453 0.000 1.031 780 H CA -0.538 55.667 56.048 0.262 0.000 1.206 780 H CB 1.211 31.056 29.762 0.138 0.000 1.446 780 H HN 0.382 nan 8.280 nan 0.000 0.496 781 Y N 1.131 121.626 120.300 0.326 0.000 2.352 781 Y HA 0.355 4.897 4.550 -0.013 0.000 0.339 781 Y C 1.007 176.921 175.900 0.023 0.000 0.992 781 Y CA -0.991 57.226 58.100 0.195 0.000 1.100 781 Y CB 1.454 39.908 38.460 -0.010 0.000 1.192 781 Y HN 0.561 nan 8.280 nan 0.000 0.458 782 K N 3.398 123.481 120.400 -0.528 0.000 2.098 782 K HA 0.029 4.342 4.320 -0.012 0.000 0.203 782 K C 1.989 178.292 176.600 -0.495 0.000 1.051 782 K CA 1.169 56.844 56.287 -1.019 0.000 0.957 782 K CB -0.416 31.030 32.500 -1.757 0.000 0.738 782 K HN 0.946 nan 8.250 nan 0.000 0.447 783 A N 1.266 123.959 122.820 -0.211 0.000 1.944 783 A HA -0.165 4.149 4.320 -0.012 0.000 0.222 783 A C 1.454 179.045 177.584 0.012 0.000 1.237 783 A CA 2.014 54.025 52.037 -0.042 0.000 0.668 783 A CB -1.295 17.740 19.000 0.058 0.000 0.830 783 A HN 0.516 nan 8.150 nan 0.000 0.471 784 G N -1.741 107.146 108.800 0.145 0.000 2.655 784 G HA2 0.500 4.453 3.960 -0.012 0.000 0.334 784 G HA3 0.500 4.453 3.960 -0.012 0.000 0.334 784 G C -0.405 174.272 174.900 -0.371 0.000 1.099 784 G CA 0.643 45.817 45.100 0.123 0.000 1.075 784 G HN 0.443 nan 8.290 nan 0.000 0.463 785 T N 0.171 114.589 114.554 -0.228 0.000 2.572 785 T HA 0.700 5.043 4.350 -0.012 0.000 0.274 785 T C -0.328 174.301 174.700 -0.119 0.000 0.949 785 T CA 0.014 62.048 62.100 -0.111 0.000 1.126 785 T CB 1.287 70.124 68.868 -0.053 0.000 1.478 785 T HN 0.891 nan 8.240 nan 0.000 0.492 786 S N -0.169 115.485 115.700 -0.077 0.000 2.478 786 S HA 0.732 5.195 4.470 -0.012 0.000 0.312 786 S C 0.276 174.856 174.600 -0.033 0.000 1.094 786 S CA -0.074 58.087 58.200 -0.063 0.000 1.081 786 S CB 0.213 63.374 63.200 -0.065 0.000 1.007 786 S HN 0.930 nan 8.310 nan 0.000 0.475 787 Y N 3.469 123.766 120.300 -0.005 0.000 2.732 787 Y HA 0.769 5.312 4.550 -0.012 0.000 0.208 787 Y C 0.556 176.454 175.900 -0.004 0.000 0.957 787 Y CA -0.276 57.828 58.100 0.007 0.000 1.169 787 Y CB -0.513 nan 38.460 nan 0.000 1.045 787 Y HN 0.826 nan 8.280 nan 0.000 0.467 788 L N -2.450 118.775 121.223 0.002 0.000 2.332 788 L HA 0.617 4.950 4.340 -0.012 0.000 0.242 788 L C 1.116 177.974 176.870 -0.020 0.000 1.127 788 L CA -0.817 54.016 54.840 -0.012 0.000 0.948 788 L CB 1.987 44.041 42.059 -0.007 0.000 1.553 788 L HN 1.024 nan 8.230 nan 0.000 0.419 789 G N 1.228 110.014 108.800 -0.024 0.000 2.393 789 G HA2 -0.301 3.652 3.960 -0.012 0.000 0.299 789 G HA3 -0.301 3.652 3.960 -0.012 0.000 0.299 789 G C 0.402 175.273 174.900 -0.048 0.000 0.990 789 G CA 1.263 46.344 45.100 -0.032 0.000 1.118 789 G HN 0.752 nan 8.290 nan 0.000 0.513 790 K N -1.754 118.616 120.400 -0.049 0.000 3.733 790 K HA -0.265 4.048 4.320 -0.012 0.000 0.163 790 K C 0.739 177.288 176.600 -0.086 0.000 1.148 790 K CA 2.109 58.354 56.287 -0.070 0.000 0.476 790 K CB -1.016 31.443 32.500 -0.069 0.000 0.693 790 K HN 1.376 nan 8.250 nan 0.000 0.685 791 E N -0.624 119.505 120.200 -0.118 0.000 2.271 791 E HA 0.210 4.553 4.350 -0.012 0.000 0.262 791 E C -1.230 175.268 176.600 -0.169 0.000 1.352 791 E CA -0.935 55.407 56.400 -0.097 0.000 0.906 791 E CB 0.674 30.296 29.700 -0.131 0.000 1.492 791 E HN 0.579 nan 8.360 nan 0.000 0.429 792 H N -0.893 118.072 119.070 -0.174 0.000 2.495 792 H HA 0.322 4.870 4.556 -0.012 0.000 0.350 792 H C -0.872 174.305 175.328 -0.252 0.000 1.202 792 H CA -0.437 55.535 56.048 -0.127 0.000 1.322 792 H CB 1.108 30.819 29.762 -0.086 0.000 1.544 792 H HN 0.335 nan 8.280 nan 0.000 0.565 793 W N 1.905 123.219 121.300 0.024 0.000 2.296 793 W HA 0.301 4.956 4.660 -0.008 0.000 0.316 793 W C 0.209 176.715 176.519 -0.021 0.000 1.022 793 W CA -0.481 56.848 57.345 -0.026 0.000 1.324 793 W CB 0.913 30.387 29.460 0.024 0.000 1.227 793 W HN 0.257 nan 8.180 nan 0.000 0.409 794 K N 1.637 122.013 120.400 -0.040 0.000 2.118 794 K HA 0.428 4.741 4.320 -0.012 0.000 0.254 794 K C 0.349 176.924 176.600 -0.043 0.000 0.961 794 K CA -0.498 55.730 56.287 -0.098 0.000 0.876 794 K CB 1.211 33.536 32.500 -0.291 0.000 1.077 794 K HN 0.383 nan 8.250 nan 0.000 0.440 795 T N -0.371 114.158 114.554 -0.042 0.000 2.869 795 T HA 0.366 4.709 4.350 -0.012 0.000 0.295 795 T C 0.403 175.205 174.700 0.170 0.000 0.987 795 T CA -0.817 61.192 62.100 -0.151 0.000 1.109 795 T CB -0.051 68.674 68.868 -0.237 0.000 0.932 795 T HN 0.704 nan 8.240 nan 0.000 0.518 796 C N 2.802 122.238 119.300 0.227 0.000 3.213 796 C HA 0.886 5.339 4.460 -0.012 0.000 0.319 796 C C -0.820 174.297 174.990 0.210 0.000 1.386 796 C CA -1.598 57.547 59.018 0.210 0.000 1.494 796 C CB 0.630 28.367 27.740 -0.005 0.000 1.905 796 C HN 0.981 nan 8.230 nan 0.000 0.456 797 F N 1.210 121.206 119.950 0.077 0.000 2.458 797 F HA 0.771 5.292 4.527 -0.011 0.000 0.336 797 F C -0.671 175.218 175.800 0.148 0.000 1.114 797 F CA -0.494 57.586 58.000 0.134 0.000 0.987 797 F CB 1.576 40.677 39.000 0.168 0.000 1.130 797 F HN 0.650 nan 8.300 nan 0.000 0.458 798 V N 6.382 125.945 119.914 -0.584 0.000 2.656 798 V HA 0.577 4.690 4.120 -0.012 0.000 0.307 798 V C -1.049 174.820 176.094 -0.374 0.000 1.051 798 V CA -0.783 61.278 62.300 -0.398 0.000 0.893 798 V CB 1.989 33.593 31.823 -0.365 0.000 0.999 798 V HN 0.602 nan 8.190 nan 0.000 0.426 799 V N 5.379 125.256 119.914 -0.063 0.000 2.531 799 V HA 0.449 4.563 4.120 -0.012 0.000 0.301 799 V C -0.751 175.508 176.094 0.274 0.000 1.034 799 V CA -0.598 61.788 62.300 0.143 0.000 0.865 799 V CB 1.859 33.838 31.823 0.260 0.000 0.995 799 V HN 0.644 nan 8.190 nan 0.000 0.424 800 L N 4.925 126.312 121.223 0.273 0.000 2.287 800 L HA 0.623 4.957 4.340 -0.012 0.000 0.280 800 L C 0.097 177.064 176.870 0.161 0.000 1.055 800 L CA 0.601 55.570 54.840 0.214 0.000 0.863 800 L CB 1.042 43.242 42.059 0.235 0.000 1.245 800 L HN 0.654 nan 8.230 nan 0.000 0.432 801 S N 4.193 120.044 115.700 0.251 0.000 2.449 801 S HA 0.567 5.031 4.470 -0.012 0.000 0.310 801 S C 0.429 175.133 174.600 0.174 0.000 1.096 801 S CA 0.180 58.508 58.200 0.213 0.000 1.095 801 S CB 0.507 63.861 63.200 0.258 0.000 1.007 801 S HN 0.941 nan 8.310 nan 0.000 0.474 802 N N 3.312 122.067 118.700 0.091 0.000 1.504 802 N HA -0.247 4.486 4.740 -0.012 0.000 0.155 802 N C 0.930 176.464 175.510 0.041 0.000 0.736 802 N CA 2.124 55.211 53.050 0.062 0.000 1.095 802 N CB -1.613 36.922 38.487 0.079 0.000 1.315 802 N HN 0.745 nan 8.380 nan 0.000 0.467 803 G N -0.491 108.326 108.800 0.029 0.000 3.020 803 G HA2 0.403 4.356 3.960 -0.012 0.000 0.217 803 G HA3 0.403 4.356 3.960 -0.012 0.000 0.217 803 G C 0.208 175.086 174.900 -0.036 0.000 1.144 803 G CA 0.082 45.184 45.100 0.003 0.000 0.760 803 G HN 0.467 nan 8.290 nan 0.000 0.548 804 I N 1.028 121.556 120.570 -0.071 0.000 2.437 804 I HA 0.374 4.537 4.170 -0.012 0.000 0.298 804 I C -0.898 175.021 176.117 -0.330 0.000 0.984 804 I CA -0.911 60.225 61.300 -0.273 0.000 1.214 804 I CB 2.235 39.939 38.000 -0.493 0.000 1.365 804 I HN -0.121 nan 8.210 nan 0.000 0.469 805 L N 7.611 128.626 121.223 -0.347 0.000 2.262 805 L HA 0.399 4.732 4.340 -0.012 0.000 0.288 805 L C -1.254 175.376 176.870 -0.399 0.000 1.035 805 L CA 0.033 54.730 54.840 -0.237 0.000 0.820 805 L CB 0.171 42.156 42.059 -0.123 0.000 1.204 805 L HN 0.276 nan 8.230 nan 0.000 0.424 806 Y N 3.410 123.622 120.300 -0.146 0.000 2.342 806 Y HA 0.509 5.055 4.550 -0.008 0.000 0.334 806 Y C 0.093 175.702 175.900 -0.485 0.000 1.067 806 Y CA -0.515 57.378 58.100 -0.345 0.000 1.128 806 Y CB 1.224 39.468 38.460 -0.361 0.000 1.200 806 Y HN 0.522 nan 8.280 nan 0.000 0.464 807 Q N 3.622 123.156 119.800 -0.444 0.000 2.341 807 Q HA 0.390 4.723 4.340 -0.012 0.000 0.268 807 Q C -2.036 173.700 176.000 -0.440 0.000 1.013 807 Q CA -0.742 54.815 55.803 -0.411 0.000 0.798 807 Q CB 0.903 29.419 28.738 -0.371 0.000 1.253 807 Q HN 0.773 nan 8.270 nan 0.000 0.457 808 Y N 4.405 124.731 120.300 0.043 0.000 2.387 808 Y HA 0.332 4.878 4.550 -0.007 0.000 0.336 808 Y C -1.555 174.396 175.900 0.085 0.000 1.067 808 Y CA -2.269 55.889 58.100 0.098 0.000 1.114 808 Y CB 1.066 39.651 38.460 0.208 0.000 1.208 808 Y HN 0.595 nan 8.280 nan 0.000 0.458 809 P HA -0.221 nan 4.420 nan 0.000 0.219 809 P C -0.407 176.998 177.300 0.175 0.000 1.161 809 P CA 2.078 65.274 63.100 0.161 0.000 0.909 809 P CB 0.206 31.984 31.700 0.130 0.000 0.793 810 D N -5.052 115.449 120.400 0.169 0.000 2.759 810 D HA 0.207 4.840 4.640 -0.012 0.000 0.321 810 D C 0.609 176.909 176.300 -0.000 0.000 1.267 810 D CA -0.898 53.169 54.000 0.111 0.000 0.933 810 D CB -0.013 40.811 40.800 0.040 0.000 1.431 810 D HN -0.278 nan 8.370 nan 0.000 0.504 811 R N -1.148 119.222 120.500 -0.216 0.000 2.316 811 R HA 0.004 4.337 4.340 -0.012 0.000 0.232 811 R C 0.642 176.692 176.300 -0.416 0.000 1.137 811 R CA 1.927 57.676 56.100 -0.585 0.000 1.012 811 R CB -0.436 29.563 30.300 -0.501 0.000 0.859 811 R HN 0.715 nan 8.270 nan 0.000 0.474 812 T N -4.870 109.546 114.554 -0.231 0.000 3.131 812 T HA 0.009 4.352 4.350 -0.012 0.000 0.283 812 T C 0.057 174.676 174.700 -0.135 0.000 0.906 812 T CA -0.549 61.434 62.100 -0.195 0.000 0.882 812 T CB 0.296 69.077 68.868 -0.144 0.000 1.208 812 T HN -0.132 nan 8.240 nan 0.000 0.561 813 D N 2.444 122.803 120.400 -0.070 0.000 2.398 813 D HA 0.156 4.789 4.640 -0.012 0.000 0.250 813 D C 1.319 177.627 176.300 0.013 0.000 1.287 813 D CA -0.120 53.878 54.000 -0.002 0.000 0.992 813 D CB 0.775 41.608 40.800 0.056 0.000 1.071 813 D HN 0.008 nan 8.370 nan 0.000 0.514 814 V N 4.759 124.654 119.914 -0.031 0.000 2.867 814 V HA -0.150 3.963 4.120 -0.012 0.000 0.260 814 V C 1.331 177.507 176.094 0.137 0.000 1.099 814 V CA 0.892 63.165 62.300 -0.045 0.000 1.122 814 V CB -0.764 31.020 31.823 -0.066 0.000 0.708 814 V HN 0.584 nan 8.190 nan 0.000 0.490 815 I N 0.519 121.181 120.570 0.153 0.000 2.363 815 I HA 0.353 4.516 4.170 -0.012 0.000 0.292 815 I C -2.245 174.008 176.117 0.227 0.000 1.075 815 I CA -2.168 59.233 61.300 0.168 0.000 1.333 815 I CB 0.615 38.670 38.000 0.092 0.000 1.415 815 I HN -0.001 nan 8.210 nan 0.000 0.502 816 P HA 0.029 nan 4.420 nan 0.000 0.276 816 P C 0.628 177.902 177.300 -0.043 0.000 1.264 816 P CA -0.442 62.658 63.100 -0.000 0.000 0.769 816 P CB 1.624 33.245 31.700 -0.133 0.000 0.840 817 L N 4.611 125.798 121.223 -0.061 0.000 2.197 817 L HA -0.051 4.282 4.340 -0.012 0.000 0.215 817 L C 0.435 177.240 176.870 -0.108 0.000 1.095 817 L CA 1.906 56.702 54.840 -0.074 0.000 0.764 817 L CB -0.599 41.395 42.059 -0.108 0.000 0.897 817 L HN 0.494 nan 8.230 nan 0.000 0.436 818 L N -1.542 119.587 121.223 -0.155 0.000 2.789 818 L HA 0.535 4.868 4.340 -0.012 0.000 0.254 818 L C -1.337 175.424 176.870 -0.181 0.000 0.952 818 L CA 0.246 54.999 54.840 -0.145 0.000 0.942 818 L CB 1.257 43.224 42.059 -0.154 0.000 1.502 818 L HN 0.036 nan 8.230 nan 0.000 0.425 819 S N 2.383 117.990 115.700 -0.154 0.000 2.549 819 S HA 0.965 5.428 4.470 -0.012 0.000 0.280 819 S C -0.799 173.682 174.600 -0.198 0.000 1.109 819 S CA -0.122 57.946 58.200 -0.220 0.000 0.905 819 S CB 1.719 64.799 63.200 -0.200 0.000 1.081 819 S HN 1.859 nan 8.310 nan 0.000 0.477 820 V N -0.585 119.183 119.914 -0.243 0.000 2.971 820 V HA 0.720 4.833 4.120 -0.012 0.000 0.309 820 V C -1.163 174.824 176.094 -0.179 0.000 1.130 820 V CA -0.952 61.246 62.300 -0.170 0.000 0.964 820 V CB 1.908 33.656 31.823 -0.125 0.000 1.029 820 V HN 0.921 nan 8.190 nan 0.000 0.427 821 N N 4.700 123.328 118.700 -0.120 0.000 2.469 821 N HA 0.328 5.061 4.740 -0.012 0.000 0.239 821 N C 0.937 176.410 175.510 -0.062 0.000 1.053 821 N CA -0.546 52.448 53.050 -0.094 0.000 0.937 821 N CB 1.011 39.460 38.487 -0.064 0.000 1.163 821 N HN 0.758 nan 8.380 nan 0.000 0.509 822 M N 1.604 121.171 119.600 -0.055 0.000 2.106 822 M HA -0.062 4.411 4.480 -0.012 0.000 0.259 822 M C 1.954 178.248 176.300 -0.010 0.000 1.068 822 M CA 1.282 56.569 55.300 -0.021 0.000 1.100 822 M CB -1.563 31.038 32.600 0.001 0.000 1.351 822 M HN 0.602 nan 8.290 nan 0.000 0.404 823 G N -0.576 108.217 108.800 -0.012 0.000 2.450 823 G HA2 0.071 4.025 3.960 -0.012 0.000 0.220 823 G HA3 0.071 4.025 3.960 -0.012 0.000 0.220 823 G C 0.929 175.826 174.900 -0.006 0.000 1.130 823 G CA 1.109 46.206 45.100 -0.005 0.000 0.760 823 G HN 0.603 nan 8.290 nan 0.000 0.557 824 G N -0.775 108.017 108.800 -0.013 0.000 3.209 824 G HA2 0.444 4.397 3.960 -0.012 0.000 0.236 824 G HA3 0.444 4.397 3.960 -0.012 0.000 0.236 824 G C 0.721 175.613 174.900 -0.013 0.000 1.329 824 G CA 0.410 45.503 45.100 -0.012 0.000 1.015 824 G HN 0.238 nan 8.290 nan 0.000 0.571 825 E N -0.594 119.599 120.200 -0.012 0.000 2.219 825 E HA -0.228 4.115 4.350 -0.012 0.000 0.198 825 E C 1.710 178.301 176.600 -0.016 0.000 0.998 825 E CA 1.387 57.780 56.400 -0.012 0.000 0.818 825 E CB -0.044 29.650 29.700 -0.010 0.000 0.741 825 E HN 0.266 nan 8.360 nan 0.000 0.477 826 Q N 0.095 119.882 119.800 -0.022 0.000 2.297 826 Q HA 0.025 4.358 4.340 -0.012 0.000 0.204 826 Q C 0.717 176.700 176.000 -0.028 0.000 0.962 826 Q CA 0.802 56.589 55.803 -0.028 0.000 0.879 826 Q CB -0.010 28.706 28.738 -0.038 0.000 0.947 826 Q HN 0.404 nan 8.270 nan 0.000 0.462 827 C N -1.022 118.264 119.300 -0.023 0.000 2.493 827 C HA 0.800 5.253 4.460 -0.012 0.000 0.326 827 C C 1.234 176.220 174.990 -0.006 0.000 1.200 827 C CA -0.282 58.725 59.018 -0.017 0.000 1.739 827 C CB 1.438 29.167 27.740 -0.018 0.000 2.300 827 C HN 0.470 nan 8.230 nan 0.000 0.500 828 G N 2.165 110.965 108.800 -0.000 0.000 3.863 828 G HA2 0.580 4.533 3.960 -0.012 0.000 0.290 828 G HA3 0.580 4.533 3.960 -0.012 0.000 0.290 828 G C 0.573 175.482 174.900 0.015 0.000 1.018 828 G CA 0.579 45.682 45.100 0.006 0.000 0.824 828 G HN 2.004 nan 8.290 nan 0.000 0.507 829 G N -1.166 107.647 108.800 0.021 0.000 2.409 829 G HA2 0.086 4.039 3.960 -0.012 0.000 0.421 829 G HA3 0.086 4.039 3.960 -0.012 0.000 0.421 829 G C -0.690 174.242 174.900 0.053 0.000 1.259 829 G CA -0.387 44.734 45.100 0.035 0.000 1.011 829 G HN 0.784 nan 8.290 nan 0.000 0.497 830 C N -0.005 119.336 119.300 0.068 0.000 2.802 830 C HA 1.000 5.453 4.460 -0.012 0.000 0.307 830 C C 0.249 175.296 174.990 0.096 0.000 1.222 830 C CA -0.681 58.400 59.018 0.106 0.000 1.580 830 C CB 1.556 29.381 27.740 0.141 0.000 2.119 830 C HN 1.136 nan 8.230 nan 0.000 0.479 831 R N 0.547 121.122 120.500 0.126 0.000 2.771 831 R HA 0.723 5.056 4.340 -0.012 0.000 0.274 831 R C -1.286 175.114 176.300 0.167 0.000 0.987 831 R CA -0.795 55.371 56.100 0.110 0.000 0.908 831 R CB 1.179 31.527 30.300 0.081 0.000 1.213 831 R HN 0.663 nan 8.270 nan 0.000 0.468 832 R N 1.099 121.681 120.500 0.136 0.000 2.401 832 R HA 0.281 4.614 4.340 -0.012 0.000 0.299 832 R C 0.013 176.403 176.300 0.151 0.000 1.064 832 R CA 0.152 56.355 56.100 0.170 0.000 1.000 832 R CB 1.091 31.457 30.300 0.111 0.000 0.973 832 R HN 0.710 nan 8.270 nan 0.000 0.438 833 A N 3.197 126.126 122.820 0.183 0.000 2.332 833 A HA 0.089 4.402 4.320 -0.012 0.000 0.258 833 A C 0.035 177.682 177.584 0.104 0.000 1.087 833 A CA -0.765 51.352 52.037 0.132 0.000 0.802 833 A CB 0.296 19.381 19.000 0.141 0.000 1.042 833 A HN 0.907 nan 8.150 nan 0.000 0.489 834 N N 2.288 121.036 118.700 0.080 0.000 2.598 834 N HA 0.001 4.734 4.740 -0.012 0.000 0.300 834 N C -0.471 175.079 175.510 0.066 0.000 1.224 834 N CA 0.440 53.527 53.050 0.062 0.000 1.125 834 N CB -0.629 37.887 38.487 0.047 0.000 1.468 834 N HN 0.616 nan 8.380 nan 0.000 0.504 835 T N -0.005 114.586 114.554 0.060 0.000 2.466 835 T HA -0.119 4.224 4.350 -0.012 0.000 0.234 835 T C 1.114 175.835 174.700 0.035 0.000 1.069 835 T CA 0.381 62.505 62.100 0.040 0.000 1.271 835 T CB 0.493 69.364 68.868 0.005 0.000 1.048 835 T HN 0.426 nan 8.240 nan 0.000 0.487 836 T N 1.515 116.106 114.554 0.062 0.000 3.507 836 T HA 0.096 4.439 4.350 -0.012 0.000 0.197 836 T C 1.340 176.065 174.700 0.041 0.000 0.847 836 T CA 0.507 62.645 62.100 0.063 0.000 1.531 836 T CB -0.001 68.927 68.868 0.099 0.000 1.834 836 T HN 0.700 nan 8.240 nan 0.000 0.433 837 D N -0.444 120.005 120.400 0.082 0.000 2.389 837 D HA 0.158 4.791 4.640 -0.012 0.000 0.206 837 D C 0.599 176.855 176.300 -0.074 0.000 1.055 837 D CA 0.064 54.087 54.000 0.038 0.000 0.856 837 D CB 0.434 41.307 40.800 0.122 0.000 0.957 837 D HN 0.031 nan 8.370 nan 0.000 0.509 838 R N 0.012 120.433 120.500 -0.131 0.000 2.451 838 R HA 0.342 4.675 4.340 -0.012 0.000 0.307 838 R C -1.872 174.226 176.300 -0.336 0.000 0.965 838 R CA -1.598 54.265 56.100 -0.396 0.000 0.865 838 R CB 1.570 31.314 30.300 -0.927 0.000 1.174 838 R HN -0.156 nan 8.270 nan 0.000 0.455 839 P HA -0.144 nan 4.420 nan 0.000 0.215 839 P C -0.398 176.522 177.300 -0.633 0.000 1.157 839 P CA 1.423 64.187 63.100 -0.560 0.000 0.868 839 P CB 0.190 31.426 31.700 -0.773 0.000 0.788 840 H N -0.589 118.454 119.070 -0.046 0.000 2.355 840 H HA 0.596 5.145 4.556 -0.012 0.000 0.232 840 H C -0.018 175.397 175.328 0.145 0.000 1.422 840 H CA -0.791 55.289 56.048 0.054 0.000 1.261 840 H CB 0.235 30.038 29.762 0.068 0.000 1.595 840 H HN 0.096 nan 8.280 nan 0.000 0.529 841 A N 2.015 124.936 122.820 0.168 0.000 2.304 841 A HA 0.698 5.011 4.320 -0.012 0.000 0.301 841 A C -0.434 177.355 177.584 0.342 0.000 1.132 841 A CA -0.430 51.721 52.037 0.191 0.000 0.819 841 A CB 0.509 19.596 19.000 0.146 0.000 1.094 841 A HN 0.508 nan 8.150 nan 0.000 0.492 842 F N -0.759 119.261 119.950 0.116 0.000 2.741 842 F HA 0.716 5.236 4.527 -0.012 0.000 0.313 842 F C -0.874 174.973 175.800 0.079 0.000 1.153 842 F CA -1.035 57.017 58.000 0.087 0.000 0.931 842 F CB 1.278 40.322 39.000 0.074 0.000 1.335 842 F HN 0.698 nan 8.300 nan 0.000 0.460 843 Q N 0.855 120.740 119.800 0.141 0.000 2.416 843 Q HA 0.735 5.068 4.340 -0.012 0.000 0.281 843 Q C -2.126 173.926 176.000 0.087 0.000 1.067 843 Q CA -1.307 54.499 55.803 0.004 0.000 0.809 843 Q CB 2.931 31.675 28.738 0.010 0.000 1.418 843 Q HN 0.634 nan 8.270 nan 0.000 0.411 844 V N 2.682 122.604 119.914 0.013 0.000 2.350 844 V HA 0.283 4.396 4.120 -0.012 0.000 0.276 844 V C -0.291 175.806 176.094 0.005 0.000 1.028 844 V CA -0.605 61.713 62.300 0.030 0.000 0.860 844 V CB 0.933 32.750 31.823 -0.010 0.000 0.990 844 V HN 0.648 nan 8.190 nan 0.000 0.453 845 I N 6.785 127.367 120.570 0.019 0.000 2.436 845 I HA 0.233 4.396 4.170 -0.012 0.000 0.289 845 I C -0.100 176.013 176.117 -0.007 0.000 1.083 845 I CA 0.733 62.038 61.300 0.007 0.000 1.372 845 I CB 0.395 38.405 38.000 0.017 0.000 1.408 845 I HN 0.399 nan 8.210 nan 0.000 0.516 846 L N 6.065 127.278 121.223 -0.017 0.000 2.349 846 L HA 0.358 4.692 4.340 -0.012 0.000 0.278 846 L C 1.161 178.019 176.870 -0.020 0.000 0.996 846 L CA -0.379 54.446 54.840 -0.024 0.000 0.825 846 L CB 1.800 43.837 42.059 -0.037 0.000 1.243 846 L HN 0.675 nan 8.230 nan 0.000 0.412 847 S N -0.187 115.502 115.700 -0.017 0.000 2.402 847 S HA -0.126 4.337 4.470 -0.012 0.000 0.229 847 S C 0.660 175.251 174.600 -0.015 0.000 1.021 847 S CA 0.904 59.096 58.200 -0.014 0.000 0.974 847 S CB -0.275 62.919 63.200 -0.011 0.000 0.800 847 S HN 0.722 nan 8.310 nan 0.000 0.484 848 D N 1.271 121.660 120.400 -0.019 0.000 2.413 848 D HA 0.323 4.956 4.640 -0.012 0.000 0.237 848 D C 0.033 176.321 176.300 -0.021 0.000 1.171 848 D CA -0.117 53.872 54.000 -0.019 0.000 0.839 848 D CB -0.217 40.571 40.800 -0.019 0.000 0.950 848 D HN 0.212 nan 8.370 nan 0.000 0.499 849 R N -0.946 119.541 120.500 -0.022 0.000 3.527 849 R HA -0.102 4.231 4.340 -0.012 0.000 0.288 849 R C -2.220 174.065 176.300 -0.026 0.000 1.146 849 R CA -0.049 56.038 56.100 -0.022 0.000 0.778 849 R CB -1.885 28.404 30.300 -0.018 0.000 1.289 849 R HN 0.308 nan 8.270 nan 0.000 0.454 850 P HA 0.292 nan 4.420 nan 0.000 0.278 850 P C -0.134 177.147 177.300 -0.033 0.000 1.266 850 P CA -0.694 62.386 63.100 -0.034 0.000 0.807 850 P CB 0.609 32.284 31.700 -0.041 0.000 1.094 851 C N 0.334 119.613 119.300 -0.035 0.000 2.351 851 C HA 0.667 5.120 4.460 -0.012 0.000 0.326 851 C C -0.020 174.941 174.990 -0.048 0.000 1.272 851 C CA -1.246 57.751 59.018 -0.036 0.000 1.650 851 C CB -0.471 27.255 27.740 -0.024 0.000 2.257 851 C HN 0.553 nan 8.230 nan 0.000 0.505 852 L N 3.833 125.021 121.223 -0.059 0.000 2.485 852 L HA 0.320 4.654 4.340 -0.012 0.000 0.279 852 L C 0.364 177.176 176.870 -0.096 0.000 1.124 852 L CA 1.074 55.866 54.840 -0.080 0.000 0.888 852 L CB -0.230 41.760 42.059 -0.115 0.000 1.217 852 L HN 0.722 nan 8.230 nan 0.000 0.464 853 E N 5.820 125.975 120.200 -0.075 0.000 2.283 853 E HA 0.473 4.816 4.350 -0.012 0.000 0.278 853 E C -1.037 175.537 176.600 -0.043 0.000 1.027 853 E CA -0.329 56.019 56.400 -0.087 0.000 0.843 853 E CB 1.766 31.376 29.700 -0.150 0.000 1.062 853 E HN 0.590 nan 8.360 nan 0.000 0.401 854 L N 1.298 122.445 121.223 -0.126 0.000 2.472 854 L HA 0.320 4.653 4.340 -0.012 0.000 0.260 854 L C -0.583 176.174 176.870 -0.188 0.000 0.963 854 L CA -0.611 54.085 54.840 -0.240 0.000 0.829 854 L CB 2.311 43.828 42.059 -0.903 0.000 1.348 854 L HN 0.369 nan 8.230 nan 0.000 0.408 855 S N 1.664 117.349 115.700 -0.025 0.000 2.733 855 S HA 0.816 5.279 4.470 -0.012 0.000 0.294 855 S C -0.311 174.327 174.600 0.063 0.000 1.149 855 S CA -0.218 57.932 58.200 -0.085 0.000 1.034 855 S CB 1.448 64.313 63.200 -0.557 0.000 1.015 855 S HN 0.764 nan 8.310 nan 0.000 0.486 856 A N 3.391 126.355 122.820 0.240 0.000 2.256 856 A HA 0.541 4.854 4.320 -0.012 0.000 0.276 856 A C 1.000 178.702 177.584 0.197 0.000 1.259 856 A CA 0.136 52.342 52.037 0.283 0.000 0.813 856 A CB -0.160 19.073 19.000 0.389 0.000 1.200 856 A HN 0.912 nan 8.150 nan 0.000 0.506 857 E N -1.273 119.030 120.200 0.172 0.000 2.201 857 E HA 0.101 4.444 4.350 -0.012 0.000 0.193 857 E C 0.427 177.069 176.600 0.069 0.000 0.957 857 E CA 0.965 57.435 56.400 0.117 0.000 0.858 857 E CB 0.157 29.918 29.700 0.101 0.000 0.816 857 E HN 0.709 nan 8.360 nan 0.000 0.475 858 S N -1.026 114.576 115.700 -0.164 0.000 2.570 858 S HA 0.354 4.817 4.470 -0.012 0.000 0.286 858 S C 0.659 174.712 174.600 -0.911 0.000 1.099 858 S CA -0.663 57.198 58.200 -0.565 0.000 0.913 858 S CB 1.695 64.765 63.200 -0.217 0.000 1.085 858 S HN -0.011 nan 8.310 nan 0.000 0.480 859 E N 2.088 121.610 120.200 -1.129 0.000 2.070 859 E HA -0.147 4.196 4.350 -0.012 0.000 0.197 859 E C 2.067 178.550 176.600 -0.195 0.000 1.004 859 E CA 2.316 58.459 56.400 -0.428 0.000 0.805 859 E CB -0.848 28.790 29.700 -0.103 0.000 0.744 859 E HN 0.831 nan 8.360 nan 0.000 0.451 860 A N 0.802 123.519 122.820 -0.171 0.000 1.892 860 A HA -0.296 4.017 4.320 -0.012 0.000 0.218 860 A C 2.274 179.809 177.584 -0.082 0.000 1.188 860 A CA 1.992 53.968 52.037 -0.102 0.000 0.631 860 A CB -0.842 18.108 19.000 -0.082 0.000 0.822 860 A HN 0.448 nan 8.150 nan 0.000 0.447 861 E N -1.133 119.027 120.200 -0.066 0.000 2.110 861 E HA -0.206 4.138 4.350 -0.012 0.000 0.193 861 E C 2.014 178.677 176.600 0.105 0.000 0.988 861 E CA 1.369 57.785 56.400 0.026 0.000 0.804 861 E CB -0.153 29.608 29.700 0.101 0.000 0.745 861 E HN 0.730 nan 8.360 nan 0.000 0.458 862 M N -0.152 119.484 119.600 0.060 0.000 2.193 862 M HA -0.080 4.393 4.480 -0.012 0.000 0.265 862 M C 2.242 178.474 176.300 -0.114 0.000 1.071 862 M CA 1.364 56.680 55.300 0.028 0.000 1.140 862 M CB -0.023 32.627 32.600 0.083 0.000 1.369 862 M HN 0.104 nan 8.290 nan 0.000 0.423 863 A N 0.429 123.195 122.820 -0.089 0.000 1.927 863 A HA -0.272 4.041 4.320 -0.012 0.000 0.220 863 A C 1.983 179.478 177.584 -0.148 0.000 1.185 863 A CA 2.283 54.252 52.037 -0.112 0.000 0.639 863 A CB -1.021 17.925 19.000 -0.090 0.000 0.820 863 A HN 0.706 nan 8.150 nan 0.000 0.451 864 E N -1.560 118.554 120.200 -0.144 0.000 2.047 864 E HA -0.212 4.131 4.350 -0.012 0.000 0.191 864 E C 1.866 178.327 176.600 -0.231 0.000 0.987 864 E CA 1.122 57.385 56.400 -0.229 0.000 0.799 864 E CB -0.177 29.392 29.700 -0.220 0.000 0.752 864 E HN 0.818 nan 8.360 nan 0.000 0.449 865 W N 0.344 121.556 121.300 -0.147 0.000 2.329 865 W HA -0.236 4.419 4.660 -0.009 0.000 0.324 865 W C 2.537 178.917 176.519 -0.233 0.000 1.222 865 W CA 0.899 58.167 57.345 -0.127 0.000 1.270 865 W CB -0.422 28.939 29.460 -0.165 0.000 1.167 865 W HN 0.162 nan 8.180 nan 0.000 0.467 866 M N 0.397 119.884 119.600 -0.187 0.000 2.146 866 M HA -0.333 4.140 4.480 -0.012 0.000 0.256 866 M C 2.059 178.311 176.300 -0.079 0.000 1.075 866 M CA 1.948 57.109 55.300 -0.231 0.000 1.082 866 M CB -0.799 31.635 32.600 -0.276 0.000 1.355 866 M HN 0.126 nan 8.290 nan 0.000 0.402 867 Q N -2.004 117.727 119.800 -0.115 0.000 2.163 867 Q HA -0.143 4.190 4.340 -0.012 0.000 0.198 867 Q C 1.960 177.909 176.000 -0.084 0.000 0.954 867 Q CA 0.865 56.591 55.803 -0.129 0.000 0.851 867 Q CB 0.022 28.631 28.738 -0.216 0.000 0.928 867 Q HN 0.612 nan 8.270 nan 0.000 0.459 868 H N 0.331 119.394 119.070 -0.012 0.000 2.326 868 H HA -0.073 4.475 4.556 -0.012 0.000 0.301 868 H C 2.193 177.558 175.328 0.062 0.000 1.081 868 H CA 1.043 57.094 56.048 0.005 0.000 1.334 868 H CB -0.176 29.564 29.762 -0.037 0.000 1.385 868 H HN 0.221 nan 8.280 nan 0.000 0.504 869 L N -0.303 121.068 121.223 0.248 0.000 2.017 869 L HA -0.202 4.131 4.340 -0.012 0.000 0.208 869 L C 2.647 179.589 176.870 0.121 0.000 1.073 869 L CA 1.173 56.138 54.840 0.208 0.000 0.745 869 L CB -0.299 41.909 42.059 0.248 0.000 0.894 869 L HN 0.266 nan 8.230 nan 0.000 0.432 870 C N -1.145 118.206 119.300 0.084 0.000 2.456 870 C HA -0.118 4.336 4.460 -0.012 0.000 0.279 870 C C 2.719 177.736 174.990 0.046 0.000 1.427 870 C CA 0.330 59.380 59.018 0.053 0.000 1.778 870 C CB -0.707 27.050 27.740 0.028 0.000 1.842 870 C HN 0.532 nan 8.230 nan 0.000 0.531 871 Q N 1.127 120.963 119.800 0.059 0.000 2.049 871 Q HA -0.055 4.278 4.340 -0.012 0.000 0.198 871 Q C 2.256 178.288 176.000 0.052 0.000 0.971 871 Q CA 1.770 57.607 55.803 0.056 0.000 0.833 871 Q CB -0.205 28.584 28.738 0.084 0.000 0.896 871 Q HN 0.617 nan 8.270 nan 0.000 0.434 872 A N -0.629 122.230 122.820 0.063 0.000 2.119 872 A HA -0.014 4.300 4.320 -0.012 0.000 0.216 872 A C 2.034 179.637 177.584 0.032 0.000 1.152 872 A CA 0.833 52.898 52.037 0.046 0.000 0.708 872 A CB -0.190 18.840 19.000 0.050 0.000 0.805 872 A HN 0.281 nan 8.150 nan 0.000 0.460 873 V N -0.638 119.297 119.914 0.035 0.000 2.427 873 V HA -0.129 3.984 4.120 -0.012 0.000 0.248 873 V C 2.279 178.384 176.094 0.019 0.000 1.051 873 V CA 2.035 64.350 62.300 0.025 0.000 1.048 873 V CB -0.585 31.255 31.823 0.028 0.000 0.666 873 V HN 0.531 nan 8.190 nan 0.000 0.456 874 S N -1.334 114.379 115.700 0.021 0.000 2.803 874 S HA 0.075 4.538 4.470 -0.012 0.000 0.228 874 S C 1.483 176.092 174.600 0.015 0.000 0.953 874 S CA 0.312 58.522 58.200 0.016 0.000 0.983 874 S CB -0.322 62.888 63.200 0.016 0.000 0.784 874 S HN 0.515 nan 8.310 nan 0.000 0.498 875 K N -0.239 120.169 120.400 0.015 0.000 2.431 875 K HA 0.405 4.718 4.320 -0.012 0.000 0.213 875 K C 0.918 177.524 176.600 0.009 0.000 1.258 875 K CA 0.612 56.907 56.287 0.013 0.000 0.845 875 K CB 0.531 33.041 32.500 0.017 0.000 1.498 875 K HN 0.344 nan 8.250 nan 0.000 0.451 876 G N 0.000 108.804 108.800 0.007 0.000 5.446 876 G HA2 0.000 3.953 3.960 -0.012 0.000 0.244 876 G HA3 0.000 3.953 3.960 -0.012 0.000 0.244 876 G CA 0.000 45.102 45.100 0.004 0.000 0.502 876 G HN 0.000 nan 8.290 nan 0.000 0.925