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 3kh0_1_B DATA FIRST_RESID 787 DATA SEQUENCE NLYFQGNQQV GDCCIIRVSL DVDNGNMYKS ILVTSQDKAP AVIRKAMDKH DATA SEQUENCE NLEEEEPEDY ELLQILSDDR KLKIPENANV FYAMNSTANY DFVLKKRTFX DATA SEQUENCE XGVKVKH 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 787 N HA 0.000 nan 4.740 nan 0.000 0.220 787 N C 0.000 175.184 175.510 -0.544 0.000 1.280 787 N CA 0.000 52.871 53.050 -0.299 0.000 0.885 787 N CB 0.000 38.312 38.487 -0.291 0.000 1.341 788 L N 1.185 122.124 121.223 -0.473 0.000 2.379 788 L HA 0.479 4.820 4.340 0.001 0.000 0.269 788 L C -0.518 175.790 176.870 -0.936 0.000 1.084 788 L CA -0.583 53.853 54.840 -0.674 0.000 0.802 788 L CB 0.445 42.156 42.059 -0.580 0.000 1.175 788 L HN 0.485 nan 8.230 nan 0.000 0.448 789 Y N 1.164 121.132 120.300 -0.552 0.000 2.361 789 Y HA 0.559 5.109 4.550 0.001 0.000 0.332 789 Y C -0.306 175.225 175.900 -0.616 0.000 1.101 789 Y CA -0.380 57.481 58.100 -0.398 0.000 1.137 789 Y CB 1.395 39.736 38.460 -0.198 0.000 1.207 789 Y HN 0.255 nan 8.280 nan 0.000 0.463 790 F N 0.152 120.179 119.950 0.127 0.000 2.650 790 F HA 0.545 5.074 4.527 0.002 0.000 0.320 790 F C -0.885 174.943 175.800 0.046 0.000 1.091 790 F CA -1.198 56.836 58.000 0.056 0.000 0.962 790 F CB 2.258 41.273 39.000 0.024 0.000 1.363 790 F HN 0.370 nan 8.300 nan 0.000 0.482 791 Q N 0.538 120.481 119.800 0.238 0.000 2.389 791 Q HA 0.860 5.201 4.340 0.001 0.000 0.277 791 Q C -1.262 174.784 176.000 0.076 0.000 1.082 791 Q CA -1.328 54.546 55.803 0.118 0.000 0.810 791 Q CB 2.985 31.764 28.738 0.068 0.000 1.374 791 Q HN 0.909 nan 8.270 nan 0.000 0.422 792 G N 0.725 109.548 108.800 0.038 0.000 2.732 792 G HA2 0.256 4.216 3.960 0.001 0.000 0.296 792 G HA3 0.256 4.216 3.960 0.001 0.000 0.296 792 G C -1.701 173.194 174.900 -0.007 0.000 1.448 792 G CA -0.867 44.233 45.100 0.002 0.000 0.911 792 G HN 0.695 nan 8.290 nan 0.000 0.528 793 N N 0.528 119.215 118.700 -0.020 0.000 3.025 793 N HA 0.235 4.976 4.740 0.001 0.000 0.315 793 N C -0.397 175.095 175.510 -0.030 0.000 1.511 793 N CA -0.011 53.028 53.050 -0.020 0.000 1.097 793 N CB 0.342 38.819 38.487 -0.017 0.000 1.395 793 N HN 0.508 nan 8.380 nan 0.000 0.511 794 Q N 0.501 120.280 119.800 -0.035 0.000 2.284 794 Q HA 0.148 4.489 4.340 0.001 0.000 0.269 794 Q C -0.002 175.977 176.000 -0.036 0.000 1.026 794 Q CA -0.506 55.270 55.803 -0.045 0.000 0.831 794 Q CB 1.732 30.425 28.738 -0.075 0.000 1.322 794 Q HN 0.321 nan 8.270 nan 0.000 0.419 795 Q N 0.811 120.593 119.800 -0.030 0.000 2.212 795 Q HA 0.148 4.489 4.340 0.001 0.000 0.199 795 Q C 0.024 176.010 176.000 -0.024 0.000 0.950 795 Q CA 0.700 56.490 55.803 -0.021 0.000 0.863 795 Q CB 1.109 29.837 28.738 -0.016 0.000 0.944 795 Q HN 0.392 nan 8.270 nan 0.000 0.465 796 V N -1.657 118.237 119.914 -0.034 0.000 3.167 796 V HA 0.643 4.764 4.120 0.001 0.000 0.293 796 V C -1.052 175.010 176.094 -0.054 0.000 1.379 796 V CA 0.284 62.563 62.300 -0.035 0.000 1.019 796 V CB 1.829 33.638 31.823 -0.023 0.000 1.115 796 V HN 0.479 nan 8.190 nan 0.000 0.442 797 G N 3.514 112.281 108.800 -0.055 0.000 2.373 797 G HA2 0.053 4.014 3.960 0.001 0.000 0.634 797 G HA3 0.053 4.014 3.960 0.001 0.000 0.634 797 G C -1.386 173.453 174.900 -0.103 0.000 1.267 797 G CA -0.219 44.837 45.100 -0.074 0.000 1.008 797 G HN 0.866 nan 8.290 nan 0.000 0.497 798 D N 0.099 120.411 120.400 -0.147 0.000 2.341 798 D HA 0.551 5.192 4.640 0.001 0.000 0.245 798 D C 0.854 176.922 176.300 -0.386 0.000 1.106 798 D CA 1.165 55.060 54.000 -0.175 0.000 0.905 798 D CB 1.143 41.900 40.800 -0.071 0.000 1.202 798 D HN 1.324 nan 8.370 nan 0.000 0.426 799 C N -0.586 118.602 119.300 -0.186 0.000 3.295 799 C HA 0.803 5.264 4.460 0.001 0.000 0.341 799 C C -0.627 174.465 174.990 0.170 0.000 1.418 799 C CA -1.212 57.725 59.018 -0.134 0.000 1.240 799 C CB 0.870 28.512 27.740 -0.163 0.000 1.562 799 C HN 0.901 nan 8.230 nan 0.000 0.457 800 C N 0.062 119.442 119.300 0.134 0.000 3.173 800 C HA 0.858 5.319 4.460 0.001 0.000 0.310 800 C C -0.981 173.985 174.990 -0.039 0.000 1.306 800 C CA -0.682 58.388 59.018 0.087 0.000 1.426 800 C CB 0.210 27.986 27.740 0.061 0.000 1.800 800 C HN 1.012 nan 8.230 nan 0.000 0.470 801 I N 2.725 123.295 120.570 -0.000 0.000 2.354 801 I HA 0.568 4.739 4.170 0.001 0.000 0.292 801 I C 0.258 176.453 176.117 0.130 0.000 0.989 801 I CA -0.378 60.891 61.300 -0.051 0.000 1.188 801 I CB 1.229 39.145 38.000 -0.141 0.000 1.342 801 I HN 0.804 nan 8.210 nan 0.000 0.457 802 I N 3.051 123.674 120.570 0.089 0.000 3.133 802 I HA 0.681 4.852 4.170 0.001 0.000 0.311 802 I C -0.630 175.631 176.117 0.240 0.000 1.072 802 I CA -1.083 60.334 61.300 0.196 0.000 1.015 802 I CB 1.800 39.799 38.000 -0.001 0.000 1.233 802 I HN 0.452 nan 8.210 nan 0.000 0.473 803 R N 1.868 122.582 120.500 0.357 0.000 2.393 803 R HA 0.674 5.015 4.340 0.001 0.000 0.315 803 R C -1.550 175.044 176.300 0.490 0.000 0.952 803 R CA -0.726 55.616 56.100 0.403 0.000 0.842 803 R CB 2.259 32.788 30.300 0.381 0.000 1.163 803 R HN 0.524 nan 8.270 nan 0.000 0.450 804 V N 2.294 122.420 119.914 0.353 0.000 2.357 804 V HA 0.281 4.402 4.120 0.001 0.000 0.284 804 V C 0.103 176.281 176.094 0.139 0.000 1.018 804 V CA -0.618 61.829 62.300 0.244 0.000 0.841 804 V CB 1.471 33.392 31.823 0.162 0.000 0.991 804 V HN 0.755 nan 8.190 nan 0.000 0.437 805 S N 4.899 120.462 115.700 -0.229 0.000 2.616 805 S HA 0.819 5.290 4.470 0.001 0.000 0.277 805 S C -0.923 173.447 174.600 -0.383 0.000 1.234 805 S CA -0.420 57.425 58.200 -0.591 0.000 1.028 805 S CB 1.278 63.809 63.200 -1.114 0.000 0.988 805 S HN 0.629 nan 8.310 nan 0.000 0.522 806 L N 3.041 124.005 121.223 -0.433 0.000 2.493 806 L HA 0.506 4.847 4.340 0.001 0.000 0.265 806 L C -1.258 175.485 176.870 -0.213 0.000 0.954 806 L CA -0.289 54.312 54.840 -0.398 0.000 0.844 806 L CB 2.198 43.793 42.059 -0.773 0.000 1.302 806 L HN 0.786 nan 8.230 nan 0.000 0.405 807 D N 3.695 124.022 120.400 -0.122 0.000 2.344 807 D HA 0.543 5.184 4.640 0.001 0.000 0.253 807 D C -0.671 175.604 176.300 -0.041 0.000 1.255 807 D CA 0.620 54.584 54.000 -0.060 0.000 0.894 807 D CB 0.838 41.619 40.800 -0.033 0.000 1.067 807 D HN 0.715 nan 8.370 nan 0.000 0.492 808 V N 1.022 120.922 119.914 -0.023 0.000 2.891 808 V HA 0.579 4.699 4.120 0.001 0.000 0.304 808 V C 0.386 176.489 176.094 0.014 0.000 1.171 808 V CA -0.338 61.961 62.300 -0.002 0.000 0.943 808 V CB 1.743 33.568 31.823 0.003 0.000 1.037 808 V HN 0.683 nan 8.190 nan 0.000 0.427 809 D N 2.104 122.514 120.400 0.017 0.000 2.705 809 D HA 0.320 4.961 4.640 0.001 0.000 0.240 809 D C 1.189 177.501 176.300 0.020 0.000 1.137 809 D CA 2.073 56.085 54.000 0.020 0.000 0.677 809 D CB -1.984 38.831 40.800 0.025 0.000 1.049 809 D HN 2.944 nan 8.370 nan 0.000 0.427 810 N N -2.578 116.131 118.700 0.015 0.000 2.725 810 N HA 0.394 5.135 4.740 0.001 0.000 0.251 810 N C 1.736 177.258 175.510 0.021 0.000 1.031 810 N CA 2.016 55.076 53.050 0.015 0.000 0.720 810 N CB -1.443 37.053 38.487 0.015 0.000 0.930 810 N HN 2.665 nan 8.380 nan 0.000 0.543 811 G N -1.156 107.657 108.800 0.022 0.000 2.435 811 G HA2 0.603 4.563 3.960 0.001 0.000 0.296 811 G HA3 0.603 4.563 3.960 0.001 0.000 0.296 811 G C -1.851 173.066 174.900 0.028 0.000 1.240 811 G CA 0.082 45.202 45.100 0.033 0.000 0.872 811 G HN 0.648 nan 8.290 nan 0.000 0.480 812 N N 0.400 119.131 118.700 0.051 0.000 2.519 812 N HA 0.384 5.125 4.740 0.001 0.000 0.286 812 N C -1.245 174.316 175.510 0.086 0.000 1.079 812 N CA -0.487 52.577 53.050 0.024 0.000 0.878 812 N CB 2.103 40.600 38.487 0.017 0.000 1.375 812 N HN 0.455 nan 8.380 nan 0.000 0.514 813 M N 3.209 122.842 119.600 0.056 0.000 2.108 813 M HA 0.347 4.828 4.480 0.001 0.000 0.354 813 M C -1.606 174.807 176.300 0.189 0.000 1.229 813 M CA -0.294 55.101 55.300 0.157 0.000 1.081 813 M CB -0.015 32.686 32.600 0.168 0.000 1.606 813 M HN 0.332 nan 8.290 nan 0.000 0.467 814 Y N 4.457 124.852 120.300 0.158 0.000 2.342 814 Y HA 0.556 5.106 4.550 0.001 0.000 0.334 814 Y C 0.050 176.010 175.900 0.100 0.000 1.067 814 Y CA -0.300 57.899 58.100 0.165 0.000 1.128 814 Y CB 1.232 39.763 38.460 0.120 0.000 1.200 814 Y HN 0.423 nan 8.280 nan 0.000 0.464 815 K N 1.818 122.342 120.400 0.206 0.000 2.316 815 K HA 0.436 4.757 4.320 0.001 0.000 0.251 815 K C -0.878 175.803 176.600 0.135 0.000 0.934 815 K CA -0.734 55.572 56.287 0.032 0.000 0.802 815 K CB 2.211 34.546 32.500 -0.275 0.000 1.171 815 K HN 0.537 nan 8.250 nan 0.000 0.426 816 S N 2.508 118.291 115.700 0.140 0.000 2.523 816 S HA 0.451 4.922 4.470 0.001 0.000 0.275 816 S C 0.048 174.851 174.600 0.338 0.000 1.281 816 S CA -0.540 57.819 58.200 0.265 0.000 1.050 816 S CB 0.302 63.711 63.200 0.349 0.000 0.937 816 S HN 0.281 nan 8.310 nan 0.000 0.492 817 I N 3.332 124.070 120.570 0.280 0.000 2.582 817 I HA 0.332 4.503 4.170 0.001 0.000 0.292 817 I C -0.510 175.651 176.117 0.073 0.000 1.066 817 I CA -0.894 60.535 61.300 0.216 0.000 1.053 817 I CB 1.645 39.688 38.000 0.071 0.000 1.241 817 I HN 0.445 nan 8.210 nan 0.000 0.421 818 L N 7.451 128.704 121.223 0.049 0.000 2.360 818 L HA 0.373 4.714 4.340 0.001 0.000 0.276 818 L C -0.511 176.302 176.870 -0.096 0.000 1.121 818 L CA 0.203 54.951 54.840 -0.153 0.000 0.845 818 L CB 0.901 42.862 42.059 -0.164 0.000 1.143 818 L HN 0.315 nan 8.230 nan 0.000 0.452 819 V N 4.662 124.506 119.914 -0.116 0.000 2.350 819 V HA 0.399 4.520 4.120 0.001 0.000 0.285 819 V C 0.388 176.421 176.094 -0.102 0.000 1.014 819 V CA -0.401 61.841 62.300 -0.097 0.000 0.831 819 V CB 1.337 33.096 31.823 -0.107 0.000 1.000 819 V HN 0.919 nan 8.190 nan 0.000 0.433 820 T N 1.145 115.611 114.554 -0.146 0.000 2.882 820 T HA 0.191 4.542 4.350 0.001 0.000 0.287 820 T C 1.497 175.952 174.700 -0.410 0.000 1.014 820 T CA 0.166 62.116 62.100 -0.250 0.000 1.049 820 T CB 1.420 70.184 68.868 -0.174 0.000 1.001 820 T HN 0.760 nan 8.240 nan 0.000 0.525 821 S N 1.142 116.407 115.700 -0.725 0.000 2.419 821 S HA -0.203 4.268 4.470 0.001 0.000 0.235 821 S C 1.789 176.211 174.600 -0.296 0.000 1.019 821 S CA 1.005 58.635 58.200 -0.951 0.000 0.982 821 S CB -0.660 62.022 63.200 -0.864 0.000 0.789 821 S HN 0.826 nan 8.310 nan 0.000 0.490 822 Q N 0.782 120.480 119.800 -0.171 0.000 2.354 822 Q HA 0.145 4.486 4.340 0.001 0.000 0.203 822 Q C -0.373 175.611 176.000 -0.028 0.000 0.933 822 Q CA 0.120 55.895 55.803 -0.046 0.000 0.901 822 Q CB -0.002 28.709 28.738 -0.045 0.000 1.007 822 Q HN 0.473 nan 8.270 nan 0.000 0.495 823 D N 2.451 122.813 120.400 -0.063 0.000 2.472 823 D HA 0.008 4.648 4.640 0.001 0.000 0.248 823 D C -0.312 175.981 176.300 -0.011 0.000 1.174 823 D CA 0.840 54.815 54.000 -0.041 0.000 0.883 823 D CB 0.563 41.325 40.800 -0.064 0.000 1.149 823 D HN 0.014 nan 8.370 nan 0.000 0.488 824 K N 1.074 121.473 120.400 -0.001 0.000 2.106 824 K HA 0.467 4.788 4.320 0.001 0.000 0.246 824 K C 1.149 177.748 176.600 -0.002 0.000 0.987 824 K CA -0.805 55.490 56.287 0.013 0.000 0.904 824 K CB 1.238 33.751 32.500 0.022 0.000 1.071 824 K HN 0.278 nan 8.250 nan 0.000 0.453 825 A N 2.570 125.394 122.820 0.007 0.000 1.915 825 A HA -0.169 4.152 4.320 0.001 0.000 0.220 825 A C -0.772 176.812 177.584 0.001 0.000 1.198 825 A CA 1.849 53.887 52.037 0.002 0.000 0.647 825 A CB -1.554 17.462 19.000 0.027 0.000 0.825 825 A HN 0.609 nan 8.150 nan 0.000 0.456 826 P HA -0.058 nan 4.420 nan 0.000 0.217 826 P C 1.652 178.952 177.300 -0.001 0.000 1.150 826 P CA 1.758 64.865 63.100 0.012 0.000 0.832 826 P CB -0.139 31.571 31.700 0.017 0.000 0.787 827 A N -0.599 122.216 122.820 -0.008 0.000 1.930 827 A HA -0.125 4.196 4.320 0.001 0.000 0.217 827 A C 2.269 179.838 177.584 -0.026 0.000 1.175 827 A CA 1.646 53.674 52.037 -0.015 0.000 0.627 827 A CB -1.627 17.363 19.000 -0.017 0.000 0.815 827 A HN 0.042 nan 8.150 nan 0.000 0.443 828 V N 0.028 119.918 119.914 -0.040 0.000 2.379 828 V HA -0.214 3.907 4.120 0.001 0.000 0.245 828 V C 2.377 178.439 176.094 -0.053 0.000 1.044 828 V CA 1.779 64.040 62.300 -0.065 0.000 1.036 828 V CB -0.684 31.068 31.823 -0.117 0.000 0.664 828 V HN 0.555 nan 8.190 nan 0.000 0.453 829 I N -0.221 120.326 120.570 -0.037 0.000 2.208 829 I HA -0.261 3.910 4.170 0.001 0.000 0.245 829 I C 2.788 178.876 176.117 -0.047 0.000 1.097 829 I CA 1.652 62.931 61.300 -0.033 0.000 1.363 829 I CB -0.414 37.588 38.000 0.003 0.000 1.051 829 I HN 0.221 nan 8.210 nan 0.000 0.413 830 R N 0.760 121.242 120.500 -0.030 0.000 2.081 830 R HA -0.165 4.176 4.340 0.001 0.000 0.235 830 R C 2.299 178.583 176.300 -0.027 0.000 1.131 830 R CA 1.285 57.368 56.100 -0.028 0.000 0.960 830 R CB -0.321 29.970 30.300 -0.014 0.000 0.856 830 R HN 0.386 nan 8.270 nan 0.000 0.436 831 K N 0.470 120.858 120.400 -0.019 0.000 2.026 831 K HA -0.090 4.231 4.320 0.001 0.000 0.208 831 K C 2.228 178.822 176.600 -0.010 0.000 1.048 831 K CA 1.407 57.690 56.287 -0.007 0.000 0.929 831 K CB -0.183 32.322 32.500 0.008 0.000 0.713 831 K HN 0.136 nan 8.250 nan 0.000 0.439 832 A N 1.368 124.182 122.820 -0.009 0.000 1.902 832 A HA -0.177 4.144 4.320 0.001 0.000 0.217 832 A C 2.160 179.773 177.584 0.048 0.000 1.181 832 A CA 1.580 53.636 52.037 0.032 0.000 0.623 832 A CB -0.487 18.538 19.000 0.042 0.000 0.818 832 A HN 0.190 nan 8.150 nan 0.000 0.443 833 M N -0.578 118.997 119.600 -0.041 0.000 2.117 833 M HA -0.165 4.316 4.480 0.001 0.000 0.262 833 M C 1.575 177.855 176.300 -0.034 0.000 1.065 833 M CA 1.642 56.891 55.300 -0.085 0.000 1.114 833 M CB -0.557 31.951 32.600 -0.155 0.000 1.361 833 M HN 0.318 nan 8.290 nan 0.000 0.408 834 D N 0.561 120.941 120.400 -0.034 0.000 2.104 834 D HA -0.140 4.501 4.640 0.001 0.000 0.194 834 D C 1.951 178.224 176.300 -0.045 0.000 0.994 834 D CA 1.272 55.253 54.000 -0.032 0.000 0.830 834 D CB -0.237 40.547 40.800 -0.027 0.000 0.959 834 D HN 0.324 nan 8.370 nan 0.000 0.452 835 K N -0.188 120.167 120.400 -0.075 0.000 2.148 835 K HA -0.076 4.245 4.320 0.001 0.000 0.204 835 K C 1.542 178.017 176.600 -0.208 0.000 1.050 835 K CA 0.693 56.888 56.287 -0.154 0.000 0.942 835 K CB -0.055 32.318 32.500 -0.211 0.000 0.724 835 K HN 0.353 nan 8.250 nan 0.000 0.446 836 H N 1.043 120.084 119.070 -0.049 0.000 2.533 836 H HA 0.100 4.656 4.556 0.001 0.000 0.271 836 H C -0.080 175.220 175.328 -0.046 0.000 1.000 836 H CA 0.131 56.149 56.048 -0.051 0.000 1.149 836 H CB 0.064 29.779 29.762 -0.077 0.000 1.375 836 H HN 0.220 nan 8.280 nan 0.000 0.582 837 N N 0.518 119.239 118.700 0.034 0.000 2.735 837 N HA -0.193 4.547 4.740 0.001 0.000 0.248 837 N C 0.040 175.559 175.510 0.014 0.000 1.083 837 N CA 0.335 53.394 53.050 0.015 0.000 0.703 837 N CB -1.715 36.781 38.487 0.014 0.000 1.005 837 N HN 0.425 nan 8.380 nan 0.000 0.550 838 L N 0.263 121.486 121.223 -0.000 0.000 2.978 838 L HA 0.076 4.417 4.340 0.001 0.000 0.239 838 L C 1.590 178.452 176.870 -0.013 0.000 1.293 838 L CA -0.228 54.603 54.840 -0.016 0.000 1.085 838 L CB 0.110 42.117 42.059 -0.087 0.000 1.432 838 L HN -0.019 nan 8.230 nan 0.000 0.512 839 E N -0.745 119.452 120.200 -0.005 0.000 2.118 839 E HA -0.196 4.155 4.350 0.001 0.000 0.195 839 E C 1.823 178.427 176.600 0.007 0.000 0.992 839 E CA 1.434 57.832 56.400 -0.003 0.000 0.804 839 E CB -0.076 29.621 29.700 -0.004 0.000 0.741 839 E HN 0.580 nan 8.360 nan 0.000 0.458 840 E N -0.200 120.009 120.200 0.016 0.000 2.502 840 E HA 0.039 4.390 4.350 0.001 0.000 0.194 840 E C 0.397 177.020 176.600 0.038 0.000 1.062 840 E CA 0.056 56.469 56.400 0.023 0.000 0.867 840 E CB -0.087 29.625 29.700 0.021 0.000 0.888 840 E HN 0.532 nan 8.360 nan 0.000 0.510 841 E N 0.257 120.486 120.200 0.049 0.000 2.243 841 E HA 0.350 4.701 4.350 0.001 0.000 0.260 841 E C -0.347 176.305 176.600 0.086 0.000 0.985 841 E CA -0.687 55.769 56.400 0.093 0.000 0.858 841 E CB 1.057 30.855 29.700 0.163 0.000 1.210 841 E HN 0.081 nan 8.360 nan 0.000 0.411 842 E N 1.353 121.632 120.200 0.132 0.000 2.195 842 E HA 0.194 4.544 4.350 0.001 0.000 0.271 842 E C -1.894 174.802 176.600 0.159 0.000 0.923 842 E CA -2.185 54.279 56.400 0.107 0.000 0.790 842 E CB 1.412 31.157 29.700 0.076 0.000 1.155 842 E HN 0.221 nan 8.360 nan 0.000 0.402 843 P HA -0.105 nan 4.420 nan 0.000 0.220 843 P C 0.494 177.876 177.300 0.137 0.000 1.148 843 P CA 0.997 64.163 63.100 0.110 0.000 0.803 843 P CB 0.572 32.301 31.700 0.049 0.000 0.782 844 E N 0.078 120.336 120.200 0.097 0.000 2.265 844 E HA -0.127 4.223 4.350 0.001 0.000 0.196 844 E C 1.278 177.913 176.600 0.058 0.000 0.996 844 E CA 0.947 57.386 56.400 0.066 0.000 0.832 844 E CB -0.680 29.045 29.700 0.041 0.000 0.756 844 E HN 0.276 nan 8.360 nan 0.000 0.491 845 D N -1.051 119.398 120.400 0.082 0.000 2.340 845 D HA 0.023 4.664 4.640 0.001 0.000 0.220 845 D C -0.515 175.654 176.300 -0.218 0.000 1.039 845 D CA 0.400 54.371 54.000 -0.047 0.000 0.866 845 D CB 0.189 40.949 40.800 -0.067 0.000 0.913 845 D HN 0.180 nan 8.370 nan 0.000 0.523 846 Y N 0.333 120.633 120.300 0.001 0.000 2.570 846 Y HA 0.283 4.834 4.550 0.001 0.000 0.345 846 Y C 0.271 176.175 175.900 0.007 0.000 1.014 846 Y CA -1.167 56.933 58.100 0.000 0.000 1.063 846 Y CB 1.709 40.168 38.460 -0.002 0.000 1.272 846 Y HN -0.227 nan 8.280 nan 0.000 0.477 847 E N 1.306 121.609 120.200 0.172 0.000 2.343 847 E HA 0.595 4.946 4.350 0.001 0.000 0.270 847 E C -2.130 174.549 176.600 0.132 0.000 0.895 847 E CA -1.157 55.313 56.400 0.116 0.000 0.767 847 E CB 2.698 32.438 29.700 0.066 0.000 1.248 847 E HN 0.419 nan 8.360 nan 0.000 0.440 848 L N 2.538 123.835 121.223 0.122 0.000 2.287 848 L HA 0.424 4.765 4.340 0.001 0.000 0.287 848 L C -1.696 175.292 176.870 0.198 0.000 1.022 848 L CA -0.552 54.384 54.840 0.159 0.000 0.814 848 L CB 1.063 43.193 42.059 0.117 0.000 1.217 848 L HN 0.583 nan 8.230 nan 0.000 0.420 849 L N 4.433 125.786 121.223 0.216 0.000 2.376 849 L HA 0.493 4.834 4.340 0.001 0.000 0.275 849 L C -0.192 176.720 176.870 0.069 0.000 0.987 849 L CA -0.284 54.637 54.840 0.135 0.000 0.828 849 L CB 1.754 43.852 42.059 0.065 0.000 1.249 849 L HN 0.554 nan 8.230 nan 0.000 0.409 850 Q N 3.052 122.772 119.800 -0.133 0.000 2.296 850 Q HA 0.407 4.748 4.340 0.001 0.000 0.262 850 Q C -0.661 175.159 176.000 -0.300 0.000 0.981 850 Q CA -0.323 55.102 55.803 -0.629 0.000 0.905 850 Q CB 0.835 29.110 28.738 -0.771 0.000 1.186 850 Q HN 0.567 nan 8.270 nan 0.000 0.399 851 I N 6.274 126.691 120.570 -0.255 0.000 2.347 851 I HA -0.057 4.113 4.170 0.001 0.000 0.294 851 I C 0.755 176.810 176.117 -0.103 0.000 1.090 851 I CA 0.002 61.243 61.300 -0.098 0.000 1.314 851 I CB 0.445 38.447 38.000 0.003 0.000 1.423 851 I HN 0.731 nan 8.210 nan 0.000 0.503 852 L N 4.660 125.836 121.223 -0.079 0.000 2.127 852 L HA 0.015 4.356 4.340 0.001 0.000 0.203 852 L C 1.125 177.974 176.870 -0.035 0.000 1.080 852 L CA 0.694 55.498 54.840 -0.059 0.000 0.768 852 L CB -0.275 41.755 42.059 -0.047 0.000 0.924 852 L HN 0.789 nan 8.230 nan 0.000 0.444 853 S N -3.279 112.407 115.700 -0.023 0.000 2.752 853 S HA 0.226 4.696 4.470 0.001 0.000 0.284 853 S C -0.042 174.558 174.600 -0.001 0.000 1.189 853 S CA -0.729 57.464 58.200 -0.012 0.000 0.835 853 S CB 0.932 64.125 63.200 -0.011 0.000 1.192 853 S HN -0.063 nan 8.310 nan 0.000 0.506 854 D N 0.559 120.961 120.400 0.003 0.000 2.263 854 D HA 0.057 4.698 4.640 0.001 0.000 0.208 854 D C 0.287 176.592 176.300 0.008 0.000 0.971 854 D CA 1.172 55.178 54.000 0.010 0.000 0.867 854 D CB -0.100 40.706 40.800 0.009 0.000 0.929 854 D HN 0.526 nan 8.370 nan 0.000 0.492 855 D N -0.624 119.777 120.400 0.002 0.000 2.469 855 D HA 0.125 4.766 4.640 0.001 0.000 0.213 855 D C 0.133 176.432 176.300 -0.002 0.000 1.135 855 D CA -0.037 53.963 54.000 0.001 0.000 0.834 855 D CB 1.266 42.066 40.800 0.000 0.000 1.009 855 D HN 0.076 nan 8.370 nan 0.000 0.507 856 R N 0.666 121.163 120.500 -0.005 0.000 2.534 856 R HA 0.547 4.888 4.340 0.001 0.000 0.301 856 R C -0.333 175.957 176.300 -0.016 0.000 0.961 856 R CA -0.489 55.605 56.100 -0.010 0.000 0.871 856 R CB 2.411 32.704 30.300 -0.013 0.000 1.170 856 R HN -0.265 nan 8.270 nan 0.000 0.446 857 K N 2.189 122.580 120.400 -0.015 0.000 2.422 857 K HA 0.412 4.733 4.320 0.001 0.000 0.251 857 K C -1.499 175.089 176.600 -0.020 0.000 0.933 857 K CA -0.969 55.305 56.287 -0.022 0.000 0.798 857 K CB 2.275 34.770 32.500 -0.008 0.000 1.238 857 K HN 0.187 nan 8.250 nan 0.000 0.428 858 L N 3.093 124.295 121.223 -0.034 0.000 2.294 858 L HA 0.373 4.714 4.340 0.001 0.000 0.283 858 L C -0.813 176.065 176.870 0.013 0.000 1.015 858 L CA -0.499 54.331 54.840 -0.016 0.000 0.831 858 L CB 0.917 42.956 42.059 -0.032 0.000 1.217 858 L HN 0.399 nan 8.230 nan 0.000 0.420 859 K N 5.722 126.139 120.400 0.028 0.000 2.379 859 K HA 0.308 4.628 4.320 0.001 0.000 0.284 859 K C -0.760 175.881 176.600 0.067 0.000 1.044 859 K CA -0.044 56.272 56.287 0.050 0.000 0.974 859 K CB 0.306 32.829 32.500 0.037 0.000 0.962 859 K HN 0.568 nan 8.250 nan 0.000 0.474 860 I N 7.575 128.205 120.570 0.099 0.000 2.312 860 I HA 0.227 4.398 4.170 0.001 0.000 0.291 860 I C -1.980 174.183 176.117 0.075 0.000 1.031 860 I CA -2.690 58.673 61.300 0.105 0.000 1.293 860 I CB 0.584 38.674 38.000 0.150 0.000 1.403 860 I HN 0.596 nan 8.210 nan 0.000 0.484 861 P HA 0.072 nan 4.420 nan 0.000 0.266 861 P C 1.150 178.478 177.300 0.047 0.000 1.193 861 P CA 0.345 63.474 63.100 0.049 0.000 0.770 861 P CB 0.524 32.251 31.700 0.044 0.000 0.836 862 E N 1.934 122.158 120.200 0.040 0.000 2.208 862 E HA -0.278 4.072 4.350 0.001 0.000 0.202 862 E C 1.184 177.806 176.600 0.035 0.000 1.014 862 E CA 2.140 58.563 56.400 0.038 0.000 0.819 862 E CB -0.934 28.785 29.700 0.032 0.000 0.735 862 E HN 0.580 nan 8.360 nan 0.000 0.469 863 N N -1.337 117.384 118.700 0.034 0.000 2.622 863 N HA 0.462 5.202 4.740 0.001 0.000 0.304 863 N C -0.891 174.642 175.510 0.039 0.000 1.844 863 N CA 0.534 53.604 53.050 0.032 0.000 0.886 863 N CB 0.902 39.405 38.487 0.027 0.000 1.366 863 N HN 0.521 nan 8.380 nan 0.000 0.491 864 A N 0.313 123.161 122.820 0.046 0.000 2.306 864 A HA 0.441 4.761 4.320 0.001 0.000 0.330 864 A C -0.022 177.602 177.584 0.067 0.000 1.146 864 A CA -0.758 51.315 52.037 0.060 0.000 0.827 864 A CB 0.556 19.596 19.000 0.066 0.000 1.178 864 A HN 0.432 nan 8.150 nan 0.000 0.490 865 N N 1.776 120.533 118.700 0.097 0.000 2.431 865 N HA 0.070 4.811 4.740 0.001 0.000 0.265 865 N C 1.099 176.671 175.510 0.104 0.000 1.184 865 N CA -0.026 53.095 53.050 0.118 0.000 0.943 865 N CB 1.069 39.688 38.487 0.220 0.000 1.080 865 N HN 0.295 nan 8.380 nan 0.000 0.477 866 V N 5.223 125.164 119.914 0.045 0.000 2.261 866 V HA -0.242 3.879 4.120 0.001 0.000 0.246 866 V C 1.940 178.029 176.094 -0.010 0.000 1.047 866 V CA 1.393 63.698 62.300 0.008 0.000 1.015 866 V CB -0.957 30.819 31.823 -0.079 0.000 0.642 866 V HN 0.651 nan 8.190 nan 0.000 0.446 867 F N 0.010 119.810 119.950 -0.250 0.000 2.147 867 F HA -0.268 4.259 4.527 0.001 0.000 0.301 867 F C 2.057 177.560 175.800 -0.494 0.000 1.084 867 F CA 1.946 59.678 58.000 -0.448 0.000 1.268 867 F CB -0.168 38.443 39.000 -0.649 0.000 1.009 867 F HN 0.223 nan 8.300 nan 0.000 0.486 868 Y N -1.704 118.666 120.300 0.118 0.000 2.522 868 Y HA 0.349 4.900 4.550 0.002 0.000 0.277 868 Y C 2.190 178.101 175.900 0.018 0.000 1.104 868 Y CA 0.378 58.505 58.100 0.046 0.000 1.260 868 Y CB -1.149 37.368 38.460 0.096 0.000 1.151 868 Y HN -0.003 nan 8.280 nan 0.000 0.539 869 A N 1.169 124.077 122.820 0.147 0.000 2.014 869 A HA 0.008 4.329 4.320 0.001 0.000 0.218 869 A C 1.405 179.035 177.584 0.076 0.000 1.163 869 A CA 0.460 52.560 52.037 0.105 0.000 0.652 869 A CB -0.989 18.071 19.000 0.100 0.000 0.808 869 A HN 0.462 nan 8.150 nan 0.000 0.449 870 M N -1.143 118.494 119.600 0.060 0.000 2.226 870 M HA 0.255 4.736 4.480 0.001 0.000 0.324 870 M C -0.139 176.165 176.300 0.007 0.000 1.112 870 M CA -0.245 55.094 55.300 0.065 0.000 1.176 870 M CB 0.133 32.809 32.600 0.128 0.000 1.430 870 M HN 0.106 nan 8.290 nan 0.000 0.462 871 N N 1.359 120.059 118.700 0.000 0.000 2.448 871 N HA 0.144 4.885 4.740 0.001 0.000 0.250 871 N C -0.178 175.354 175.510 0.037 0.000 1.136 871 N CA 0.090 53.144 53.050 0.006 0.000 0.953 871 N CB 0.591 39.074 38.487 -0.007 0.000 1.251 871 N HN 0.770 nan 8.380 nan 0.000 0.502 872 S N 1.088 116.799 115.700 0.019 0.000 2.474 872 S HA -0.107 4.364 4.470 0.001 0.000 0.235 872 S C 1.628 176.336 174.600 0.180 0.000 0.997 872 S CA 1.499 59.742 58.200 0.073 0.000 0.949 872 S CB 0.041 63.202 63.200 -0.065 0.000 0.766 872 S HN 0.816 nan 8.310 nan 0.000 0.517 873 T N -1.028 113.577 114.554 0.085 0.000 3.060 873 T HA 0.574 4.924 4.350 0.001 0.000 0.249 873 T C 0.566 175.280 174.700 0.023 0.000 1.079 873 T CA 0.251 62.375 62.100 0.041 0.000 1.013 873 T CB 0.100 68.976 68.868 0.014 0.000 0.975 873 T HN 0.251 nan 8.240 nan 0.000 0.518 874 A N 1.810 124.661 122.820 0.052 0.000 2.242 874 A HA 0.626 4.947 4.320 0.001 0.000 0.304 874 A C 0.045 177.659 177.584 0.050 0.000 1.100 874 A CA -0.856 51.194 52.037 0.021 0.000 0.860 874 A CB 0.112 19.112 19.000 -0.001 0.000 1.168 874 A HN 0.308 nan 8.150 nan 0.000 0.503 875 N N 0.552 119.255 118.700 0.004 0.000 2.411 875 N HA 0.015 4.756 4.740 0.001 0.000 0.261 875 N C -0.461 175.129 175.510 0.133 0.000 1.248 875 N CA 0.759 53.816 53.050 0.011 0.000 0.885 875 N CB -0.165 38.308 38.487 -0.023 0.000 1.062 875 N HN 0.583 nan 8.380 nan 0.000 0.471 876 Y N 0.388 120.696 120.300 0.013 0.000 2.885 876 Y HA 0.001 4.552 4.550 0.001 0.000 0.380 876 Y C -0.136 175.914 175.900 0.250 0.000 1.064 876 Y CA -0.572 57.620 58.100 0.152 0.000 1.676 876 Y CB 0.009 38.568 38.460 0.166 0.000 1.633 876 Y HN 0.270 nan 8.280 nan 0.000 0.473 877 D N 0.337 120.857 120.400 0.200 0.000 2.256 877 D HA 0.335 4.975 4.640 0.001 0.000 0.240 877 D C -0.714 175.650 176.300 0.107 0.000 1.062 877 D CA 0.006 54.175 54.000 0.282 0.000 0.832 877 D CB 1.055 41.970 40.800 0.192 0.000 1.135 877 D HN -0.017 nan 8.370 nan 0.000 0.484 878 F N 0.443 120.531 119.950 0.230 0.000 2.593 878 F HA 0.504 5.031 4.527 0.001 0.000 0.320 878 F C -0.103 175.727 175.800 0.050 0.000 1.060 878 F CA -1.228 56.844 58.000 0.119 0.000 0.940 878 F CB 1.722 40.772 39.000 0.083 0.000 1.268 878 F HN -0.014 nan 8.300 nan 0.000 0.475 879 V N 3.835 123.866 119.914 0.195 0.000 2.495 879 V HA 0.579 4.699 4.120 0.001 0.000 0.298 879 V C -1.402 174.744 176.094 0.087 0.000 1.031 879 V CA -0.788 61.548 62.300 0.059 0.000 0.871 879 V CB 1.659 33.490 31.823 0.014 0.000 0.988 879 V HN 0.623 nan 8.190 nan 0.000 0.432 880 L N 7.411 128.649 121.223 0.025 0.000 2.259 880 L HA 0.528 4.869 4.340 0.001 0.000 0.288 880 L C -0.147 176.804 176.870 0.135 0.000 1.051 880 L CA 0.431 55.308 54.840 0.063 0.000 0.824 880 L CB 0.618 42.642 42.059 -0.057 0.000 1.206 880 L HN 0.725 nan 8.230 nan 0.000 0.429 881 K N 4.824 125.335 120.400 0.185 0.000 2.270 881 K HA 0.350 4.671 4.320 0.001 0.000 0.255 881 K C -0.703 175.921 176.600 0.040 0.000 0.936 881 K CA -0.823 55.532 56.287 0.113 0.000 0.809 881 K CB 1.284 33.811 32.500 0.045 0.000 1.131 881 K HN 0.491 nan 8.250 nan 0.000 0.427 882 K N 3.890 124.183 120.400 -0.178 0.000 2.339 882 K HA 0.115 4.436 4.320 0.001 0.000 0.286 882 K C -0.313 176.118 176.600 -0.282 0.000 1.050 882 K CA -0.204 55.741 56.287 -0.570 0.000 0.956 882 K CB 0.637 32.803 32.500 -0.556 0.000 0.990 882 K HN 0.546 nan 8.250 nan 0.000 0.475 883 R N 1.793 122.137 120.500 -0.260 0.000 2.694 883 R HA 0.017 4.357 4.340 0.001 0.000 0.268 883 R C 0.651 176.879 176.300 -0.119 0.000 1.061 883 R CA 0.592 56.610 56.100 -0.135 0.000 1.133 883 R CB 0.313 30.554 30.300 -0.098 0.000 1.020 883 R HN 0.713 nan 8.270 nan 0.000 0.475 884 T N 1.350 115.859 114.554 -0.075 0.000 3.218 884 T HA 0.374 4.725 4.350 0.001 0.000 0.236 884 T C 0.357 175.030 174.700 -0.045 0.000 1.005 884 T CA -0.416 61.649 62.100 -0.059 0.000 1.055 884 T CB -0.560 68.281 68.868 -0.045 0.000 1.136 884 T HN 0.479 nan 8.240 nan 0.000 0.577 889 V N -1.996 117.914 119.914 -0.006 0.000 2.540 889 V HA 0.774 4.895 4.120 0.001 0.000 0.302 889 V C -0.169 175.921 176.094 -0.006 0.000 1.035 889 V CA -1.579 60.718 62.300 -0.006 0.000 0.873 889 V CB 1.967 33.786 31.823 -0.008 0.000 0.992 889 V HN 0.346 nan 8.190 nan 0.000 0.428 890 K N 3.509 123.906 120.400 -0.005 0.000 2.267 890 K HA 0.622 4.943 4.320 0.001 0.000 0.282 890 K C -1.124 175.473 176.600 -0.005 0.000 1.078 890 K CA -0.447 55.838 56.287 -0.004 0.000 0.903 890 K CB 1.357 33.855 32.500 -0.003 0.000 1.111 890 K HN 0.718 nan 8.250 nan 0.000 0.475 891 V N 5.686 125.597 119.914 -0.005 0.000 2.350 891 V HA 0.167 4.288 4.120 0.001 0.000 0.276 891 V C 0.028 176.119 176.094 -0.004 0.000 1.028 891 V CA -0.729 61.568 62.300 -0.005 0.000 0.860 891 V CB 1.147 32.966 31.823 -0.007 0.000 0.990 891 V HN 0.705 nan 8.190 nan 0.000 0.453 892 K N 4.195 124.593 120.400 -0.004 0.000 2.262 892 K HA 0.405 4.726 4.320 0.001 0.000 0.288 892 K C 0.511 177.109 176.600 -0.003 0.000 1.090 892 K CA -0.096 56.189 56.287 -0.003 0.000 0.918 892 K CB -0.080 32.418 32.500 -0.003 0.000 1.139 892 K HN 1.029 nan 8.250 nan 0.000 0.462 893 H N 0.000 119.068 119.070 -0.003 0.000 2.539 893 H HA 0.000 4.557 4.556 0.001 0.000 0.296 893 H CA 0.000 56.046 56.048 -0.003 0.000 1.023 893 H CB 0.000 29.760 29.762 -0.003 0.000 1.292 893 H HN 0.000 nan 8.280 nan 0.000 0.496