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_A DATA FIRST_RESID 787 DATA SEQUENCE NLYFQGNQQV GDCCIIRVSL DVDNGNMYKS ILVTSQDKAP AVIRKAMDKH DATA SEQUENCE NLEEEEPEDY ELLQILSDDR KLKIPENANV FYAMNSTANY DFVLKKRTFX DATA SEQUENCE XXXKVK 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 0.000 175.179 175.510 -0.551 0.000 1.280 787 N CA 0.000 52.887 53.050 -0.272 0.000 0.885 787 N CB 0.000 38.353 38.487 -0.223 0.000 1.341 788 L N 1.216 122.143 121.223 -0.494 0.000 2.379 788 L HA 0.513 4.852 4.340 -0.002 0.000 0.269 788 L C -0.520 175.781 176.870 -0.949 0.000 1.084 788 L CA -0.659 53.751 54.840 -0.717 0.000 0.802 788 L CB 0.549 42.264 42.059 -0.574 0.000 1.175 788 L HN 0.488 nan 8.230 nan 0.000 0.448 789 Y N 0.904 120.867 120.300 -0.563 0.000 2.387 789 Y HA 0.571 5.120 4.550 -0.001 0.000 0.336 789 Y C -0.372 175.150 175.900 -0.630 0.000 1.067 789 Y CA -0.488 57.362 58.100 -0.416 0.000 1.114 789 Y CB 1.343 39.682 38.460 -0.201 0.000 1.208 789 Y HN 0.245 nan 8.280 nan 0.000 0.458 790 F N 0.230 120.261 119.950 0.134 0.000 2.650 790 F HA 0.541 5.068 4.527 0.000 0.000 0.320 790 F C -0.816 175.013 175.800 0.049 0.000 1.091 790 F CA -1.217 56.821 58.000 0.062 0.000 0.962 790 F CB 2.211 41.230 39.000 0.032 0.000 1.363 790 F HN 0.371 nan 8.300 nan 0.000 0.482 791 Q N 0.551 120.499 119.800 0.247 0.000 2.389 791 Q HA 0.865 5.204 4.340 -0.002 0.000 0.277 791 Q C -1.240 174.810 176.000 0.083 0.000 1.082 791 Q CA -1.294 54.584 55.803 0.125 0.000 0.810 791 Q CB 2.945 31.727 28.738 0.074 0.000 1.374 791 Q HN 0.909 nan 8.270 nan 0.000 0.422 792 G N 0.664 109.492 108.800 0.047 0.000 2.732 792 G HA2 0.241 4.200 3.960 -0.002 0.000 0.296 792 G HA3 0.241 4.200 3.960 -0.002 0.000 0.296 792 G C -1.561 173.341 174.900 0.004 0.000 1.448 792 G CA -0.862 44.246 45.100 0.014 0.000 0.911 792 G HN 0.731 nan 8.290 nan 0.000 0.528 793 N N 0.301 118.997 118.700 -0.007 0.000 2.546 793 N HA 0.164 4.903 4.740 -0.002 0.000 0.286 793 N C -0.146 175.354 175.510 -0.017 0.000 1.259 793 N CA -0.019 53.026 53.050 -0.008 0.000 0.939 793 N CB 0.294 38.778 38.487 -0.005 0.000 1.243 793 N HN 0.514 nan 8.380 nan 0.000 0.511 794 Q N 0.420 120.206 119.800 -0.023 0.000 2.305 794 Q HA 0.118 4.457 4.340 -0.002 0.000 0.271 794 Q C 0.050 176.034 176.000 -0.027 0.000 1.046 794 Q CA -0.496 55.287 55.803 -0.033 0.000 0.798 794 Q CB 2.088 30.791 28.738 -0.057 0.000 1.286 794 Q HN 0.244 nan 8.270 nan 0.000 0.435 795 Q N 1.720 121.506 119.800 -0.023 0.000 2.212 795 Q HA 0.174 4.513 4.340 -0.002 0.000 0.199 795 Q C -0.355 175.633 176.000 -0.020 0.000 0.950 795 Q CA 0.582 56.375 55.803 -0.017 0.000 0.863 795 Q CB 0.884 29.614 28.738 -0.013 0.000 0.944 795 Q HN 0.451 nan 8.270 nan 0.000 0.465 796 V N -1.719 118.177 119.914 -0.030 0.000 3.204 796 V HA 0.653 4.772 4.120 -0.002 0.000 0.298 796 V C -0.975 175.089 176.094 -0.050 0.000 1.328 796 V CA 0.228 62.509 62.300 -0.032 0.000 1.035 796 V CB 1.898 33.708 31.823 -0.021 0.000 1.095 796 V HN 0.498 nan 8.190 nan 0.000 0.442 797 G N 3.201 111.969 108.800 -0.053 0.000 2.462 797 G HA2 0.049 4.008 3.960 -0.002 0.000 0.685 797 G HA3 0.049 4.008 3.960 -0.002 0.000 0.685 797 G C -1.401 173.435 174.900 -0.107 0.000 1.295 797 G CA -0.285 44.770 45.100 -0.075 0.000 0.941 797 G HN 0.843 nan 8.290 nan 0.000 0.554 798 D N -0.042 120.268 120.400 -0.149 0.000 2.372 798 D HA 0.558 5.197 4.640 -0.002 0.000 0.243 798 D C 0.969 177.067 176.300 -0.337 0.000 1.121 798 D CA 1.143 55.036 54.000 -0.177 0.000 0.898 798 D CB 0.836 41.567 40.800 -0.116 0.000 1.202 798 D HN 1.156 nan 8.370 nan 0.000 0.428 799 C N -0.409 118.808 119.300 -0.138 0.000 3.314 799 C HA 0.822 5.281 4.460 -0.002 0.000 0.344 799 C C -0.656 174.449 174.990 0.191 0.000 1.461 799 C CA -1.250 57.734 59.018 -0.056 0.000 1.249 799 C CB 0.804 28.472 27.740 -0.120 0.000 1.632 799 C HN 0.858 nan 8.230 nan 0.000 0.452 800 C N -0.323 119.064 119.300 0.145 0.000 3.086 800 C HA 0.832 5.291 4.460 -0.002 0.000 0.311 800 C C -0.973 174.014 174.990 -0.006 0.000 1.260 800 C CA -0.640 58.444 59.018 0.109 0.000 1.426 800 C CB -0.064 27.739 27.740 0.105 0.000 1.826 800 C HN 0.947 nan 8.230 nan 0.000 0.474 801 I N 3.144 123.722 120.570 0.013 0.000 2.315 801 I HA 0.501 4.670 4.170 -0.002 0.000 0.291 801 I C 0.325 176.515 176.117 0.123 0.000 1.006 801 I CA -0.272 60.998 61.300 -0.050 0.000 1.265 801 I CB 1.015 38.925 38.000 -0.149 0.000 1.387 801 I HN 0.784 nan 8.210 nan 0.000 0.475 802 I N 3.560 124.180 120.570 0.085 0.000 2.863 802 I HA 0.655 4.825 4.170 -0.002 0.000 0.311 802 I C -0.588 175.659 176.117 0.217 0.000 1.026 802 I CA -1.008 60.398 61.300 0.177 0.000 1.077 802 I CB 1.669 39.638 38.000 -0.052 0.000 1.262 802 I HN 0.458 nan 8.210 nan 0.000 0.461 803 R N 2.850 123.553 120.500 0.338 0.000 2.343 803 R HA 0.657 4.996 4.340 -0.002 0.000 0.320 803 R C -1.418 175.184 176.300 0.504 0.000 0.956 803 R CA -0.723 55.611 56.100 0.389 0.000 0.836 803 R CB 2.128 32.627 30.300 0.332 0.000 1.151 803 R HN 0.523 nan 8.270 nan 0.000 0.450 804 V N 2.168 122.308 119.914 0.377 0.000 2.384 804 V HA 0.280 4.399 4.120 -0.002 0.000 0.287 804 V C 0.060 176.252 176.094 0.162 0.000 1.020 804 V CA -0.618 61.840 62.300 0.263 0.000 0.850 804 V CB 1.528 33.456 31.823 0.174 0.000 0.987 804 V HN 0.729 nan 8.190 nan 0.000 0.436 805 S N 4.615 120.175 115.700 -0.233 0.000 2.585 805 S HA 0.778 5.247 4.470 -0.002 0.000 0.277 805 S C -0.867 173.493 174.600 -0.400 0.000 1.241 805 S CA -0.436 57.399 58.200 -0.607 0.000 1.041 805 S CB 1.121 63.649 63.200 -1.120 0.000 0.987 805 S HN 0.610 nan 8.310 nan 0.000 0.512 806 L N 3.243 124.182 121.223 -0.472 0.000 2.410 806 L HA 0.581 4.920 4.340 -0.002 0.000 0.270 806 L C -0.372 176.361 176.870 -0.228 0.000 0.983 806 L CA 0.146 54.719 54.840 -0.446 0.000 0.822 806 L CB 1.498 43.053 42.059 -0.839 0.000 1.285 806 L HN 0.782 nan 8.230 nan 0.000 0.409 807 D N 4.563 124.883 120.400 -0.134 0.000 2.342 807 D HA 0.550 5.189 4.640 -0.002 0.000 0.260 807 D C -0.221 176.053 176.300 -0.042 0.000 1.278 807 D CA 0.798 54.758 54.000 -0.067 0.000 0.910 807 D CB 0.477 41.252 40.800 -0.041 0.000 1.079 807 D HN 1.103 nan 8.370 nan 0.000 0.496 808 V N 0.265 120.166 119.914 -0.022 0.000 3.048 808 V HA 0.552 4.671 4.120 -0.002 0.000 0.303 808 V C 0.132 176.236 176.094 0.017 0.000 1.214 808 V CA -0.937 61.364 62.300 0.002 0.000 0.984 808 V CB 2.185 34.015 31.823 0.012 0.000 1.054 808 V HN 0.643 nan 8.190 nan 0.000 0.430 809 D N 3.090 123.501 120.400 0.019 0.000 2.697 809 D HA -0.170 4.469 4.640 -0.002 0.000 0.235 809 D C 0.353 176.666 176.300 0.020 0.000 1.167 809 D CA 1.557 55.570 54.000 0.021 0.000 0.656 809 D CB -0.775 40.041 40.800 0.027 0.000 1.025 809 D HN 1.110 nan 8.370 nan 0.000 0.419 810 N N -0.562 118.148 118.700 0.016 0.000 2.667 810 N HA -0.107 4.632 4.740 -0.002 0.000 0.263 810 N C 0.572 176.095 175.510 0.021 0.000 1.038 810 N CA 1.799 54.858 53.050 0.016 0.000 0.749 810 N CB -0.858 37.638 38.487 0.015 0.000 0.892 810 N HN 0.887 nan 8.380 nan 0.000 0.546 811 G N -0.486 108.327 108.800 0.021 0.000 2.323 811 G HA2 0.319 4.278 3.960 -0.002 0.000 0.291 811 G HA3 0.319 4.278 3.960 -0.002 0.000 0.291 811 G C -1.825 173.088 174.900 0.022 0.000 1.278 811 G CA -0.869 44.249 45.100 0.030 0.000 0.860 811 G HN 0.180 nan 8.290 nan 0.000 0.504 812 N N 0.307 119.031 118.700 0.040 0.000 2.461 812 N HA 0.441 5.180 4.740 -0.002 0.000 0.284 812 N C -1.016 174.531 175.510 0.062 0.000 1.049 812 N CA -0.501 52.550 53.050 0.002 0.000 0.889 812 N CB 1.996 40.471 38.487 -0.019 0.000 1.365 812 N HN 0.530 nan 8.380 nan 0.000 0.499 813 M N 3.072 122.701 119.600 0.050 0.000 2.144 813 M HA 0.344 4.823 4.480 -0.002 0.000 0.356 813 M C -1.548 174.875 176.300 0.205 0.000 1.217 813 M CA -0.258 55.138 55.300 0.160 0.000 1.087 813 M CB 0.101 32.811 32.600 0.183 0.000 1.609 813 M HN 0.341 nan 8.290 nan 0.000 0.467 814 Y N 4.347 124.747 120.300 0.166 0.000 2.361 814 Y HA 0.586 5.135 4.550 -0.002 0.000 0.332 814 Y C -0.039 175.922 175.900 0.100 0.000 1.101 814 Y CA -0.272 57.932 58.100 0.173 0.000 1.137 814 Y CB 1.290 39.823 38.460 0.121 0.000 1.207 814 Y HN 0.425 nan 8.280 nan 0.000 0.463 815 K N 1.684 122.218 120.400 0.223 0.000 2.371 815 K HA 0.416 4.735 4.320 -0.002 0.000 0.251 815 K C -1.004 175.679 176.600 0.138 0.000 0.934 815 K CA -0.761 55.547 56.287 0.034 0.000 0.798 815 K CB 2.224 34.557 32.500 -0.278 0.000 1.204 815 K HN 0.531 nan 8.250 nan 0.000 0.427 816 S N 2.517 118.301 115.700 0.139 0.000 2.523 816 S HA 0.432 4.901 4.470 -0.002 0.000 0.275 816 S C 0.100 174.903 174.600 0.338 0.000 1.281 816 S CA -0.518 57.840 58.200 0.262 0.000 1.050 816 S CB 0.256 63.663 63.200 0.345 0.000 0.937 816 S HN 0.282 nan 8.310 nan 0.000 0.492 817 I N 3.382 124.114 120.570 0.270 0.000 2.498 817 I HA 0.321 4.490 4.170 -0.002 0.000 0.290 817 I C -0.467 175.694 176.117 0.072 0.000 1.032 817 I CA -0.907 60.517 61.300 0.205 0.000 1.073 817 I CB 1.653 39.694 38.000 0.069 0.000 1.251 817 I HN 0.455 nan 8.210 nan 0.000 0.426 818 L N 7.678 128.932 121.223 0.051 0.000 2.361 818 L HA 0.338 4.677 4.340 -0.002 0.000 0.278 818 L C -0.523 176.297 176.870 -0.084 0.000 1.113 818 L CA 0.232 54.983 54.840 -0.148 0.000 0.849 818 L CB 0.818 42.777 42.059 -0.167 0.000 1.155 818 L HN 0.314 nan 8.230 nan 0.000 0.452 819 V N 4.895 124.751 119.914 -0.096 0.000 2.334 819 V HA 0.379 4.498 4.120 -0.002 0.000 0.281 819 V C 0.454 176.516 176.094 -0.053 0.000 1.016 819 V CA -0.352 61.907 62.300 -0.068 0.000 0.832 819 V CB 1.286 33.056 31.823 -0.089 0.000 0.999 819 V HN 0.923 nan 8.190 nan 0.000 0.439 820 T N 1.239 115.736 114.554 -0.095 0.000 2.882 820 T HA 0.169 4.518 4.350 -0.002 0.000 0.287 820 T C 1.496 176.007 174.700 -0.316 0.000 1.014 820 T CA 0.160 62.150 62.100 -0.184 0.000 1.049 820 T CB 1.394 70.183 68.868 -0.132 0.000 1.001 820 T HN 0.765 nan 8.240 nan 0.000 0.525 821 S N 1.080 116.400 115.700 -0.633 0.000 2.440 821 S HA -0.178 4.291 4.470 -0.002 0.000 0.238 821 S C 1.603 176.081 174.600 -0.203 0.000 1.010 821 S CA 0.894 58.574 58.200 -0.868 0.000 0.972 821 S CB -0.622 62.045 63.200 -0.888 0.000 0.774 821 S HN 0.833 nan 8.310 nan 0.000 0.501 822 Q N 0.569 120.298 119.800 -0.119 0.000 2.356 822 Q HA 0.215 4.554 4.340 -0.002 0.000 0.205 822 Q C -0.634 175.368 176.000 0.004 0.000 0.901 822 Q CA -0.148 55.646 55.803 -0.015 0.000 0.938 822 Q CB 0.229 28.950 28.738 -0.028 0.000 1.081 822 Q HN 0.478 nan 8.270 nan 0.000 0.517 823 D N 2.120 122.511 120.400 -0.014 0.000 2.390 823 D HA 0.096 4.735 4.640 -0.002 0.000 0.249 823 D C -0.231 176.086 176.300 0.028 0.000 1.144 823 D CA 0.531 54.531 54.000 -0.001 0.000 0.880 823 D CB 0.847 41.634 40.800 -0.023 0.000 1.182 823 D HN -0.031 nan 8.370 nan 0.000 0.451 824 K N 0.890 121.306 120.400 0.027 0.000 2.106 824 K HA 0.485 4.804 4.320 -0.002 0.000 0.246 824 K C 1.056 177.670 176.600 0.023 0.000 0.987 824 K CA -0.821 55.489 56.287 0.037 0.000 0.904 824 K CB 1.416 33.940 32.500 0.039 0.000 1.071 824 K HN 0.288 nan 8.250 nan 0.000 0.453 825 A N 2.559 125.397 122.820 0.030 0.000 1.915 825 A HA -0.173 4.146 4.320 -0.002 0.000 0.220 825 A C -0.796 176.802 177.584 0.023 0.000 1.198 825 A CA 1.873 53.925 52.037 0.025 0.000 0.647 825 A CB -1.562 17.465 19.000 0.045 0.000 0.825 825 A HN 0.604 nan 8.150 nan 0.000 0.456 826 P HA -0.118 nan 4.420 nan 0.000 0.215 826 P C 1.772 179.083 177.300 0.019 0.000 1.153 826 P CA 1.972 65.092 63.100 0.033 0.000 0.853 826 P CB -0.177 31.546 31.700 0.037 0.000 0.788 827 A N -0.657 122.170 122.820 0.011 0.000 1.902 827 A HA -0.162 4.157 4.320 -0.002 0.000 0.217 827 A C 2.306 179.886 177.584 -0.006 0.000 1.181 827 A CA 1.927 53.966 52.037 0.003 0.000 0.623 827 A CB -1.728 17.273 19.000 0.001 0.000 0.818 827 A HN 0.039 nan 8.150 nan 0.000 0.443 828 V N 0.047 119.950 119.914 -0.018 0.000 2.307 828 V HA -0.242 3.877 4.120 -0.002 0.000 0.245 828 V C 2.400 178.474 176.094 -0.033 0.000 1.045 828 V CA 1.905 64.180 62.300 -0.042 0.000 1.024 828 V CB -0.746 31.023 31.823 -0.090 0.000 0.651 828 V HN 0.560 nan 8.190 nan 0.000 0.449 829 I N -0.297 120.263 120.570 -0.017 0.000 2.208 829 I HA -0.273 3.896 4.170 -0.002 0.000 0.245 829 I C 2.799 178.899 176.117 -0.028 0.000 1.097 829 I CA 1.673 62.966 61.300 -0.013 0.000 1.363 829 I CB -0.418 37.597 38.000 0.025 0.000 1.051 829 I HN 0.215 nan 8.210 nan 0.000 0.413 830 R N 0.720 121.212 120.500 -0.013 0.000 2.096 830 R HA -0.166 4.173 4.340 -0.002 0.000 0.235 830 R C 2.275 178.566 176.300 -0.014 0.000 1.127 830 R CA 1.280 57.371 56.100 -0.014 0.000 0.968 830 R CB -0.252 30.047 30.300 -0.001 0.000 0.861 830 R HN 0.409 nan 8.270 nan 0.000 0.440 831 K N 0.331 120.727 120.400 -0.006 0.000 2.057 831 K HA -0.045 4.275 4.320 -0.002 0.000 0.206 831 K C 2.209 178.811 176.600 0.003 0.000 1.050 831 K CA 1.276 57.566 56.287 0.006 0.000 0.935 831 K CB -0.150 32.363 32.500 0.022 0.000 0.715 831 K HN 0.108 nan 8.250 nan 0.000 0.439 832 A N 1.568 124.393 122.820 0.007 0.000 1.902 832 A HA -0.182 4.137 4.320 -0.002 0.000 0.217 832 A C 2.187 179.813 177.584 0.069 0.000 1.181 832 A CA 1.619 53.688 52.037 0.054 0.000 0.623 832 A CB -0.528 18.509 19.000 0.062 0.000 0.818 832 A HN 0.182 nan 8.150 nan 0.000 0.443 833 M N -0.669 118.915 119.600 -0.026 0.000 2.117 833 M HA -0.171 4.308 4.480 -0.002 0.000 0.262 833 M C 1.629 177.913 176.300 -0.026 0.000 1.065 833 M CA 1.727 56.982 55.300 -0.075 0.000 1.114 833 M CB -0.671 31.838 32.600 -0.152 0.000 1.361 833 M HN 0.309 nan 8.290 nan 0.000 0.408 834 D N 0.671 121.056 120.400 -0.025 0.000 2.104 834 D HA -0.135 4.504 4.640 -0.002 0.000 0.194 834 D C 1.959 178.237 176.300 -0.036 0.000 0.994 834 D CA 1.279 55.265 54.000 -0.023 0.000 0.830 834 D CB -0.230 40.559 40.800 -0.019 0.000 0.959 834 D HN 0.302 nan 8.370 nan 0.000 0.452 835 K N -0.268 120.093 120.400 -0.065 0.000 2.148 835 K HA -0.079 4.240 4.320 -0.002 0.000 0.204 835 K C 1.475 177.952 176.600 -0.205 0.000 1.050 835 K CA 0.718 56.917 56.287 -0.147 0.000 0.942 835 K CB -0.055 32.323 32.500 -0.204 0.000 0.724 835 K HN 0.367 nan 8.250 nan 0.000 0.446 836 H N 0.962 120.008 119.070 -0.039 0.000 2.526 836 H HA 0.107 4.662 4.556 -0.002 0.000 0.274 836 H C -0.120 175.184 175.328 -0.040 0.000 0.999 836 H CA 0.080 56.103 56.048 -0.042 0.000 1.157 836 H CB 0.118 29.841 29.762 -0.066 0.000 1.407 836 H HN 0.202 nan 8.280 nan 0.000 0.568 837 N N 0.624 119.347 118.700 0.039 0.000 2.740 837 N HA -0.191 4.548 4.740 -0.002 0.000 0.248 837 N C 0.006 175.527 175.510 0.018 0.000 1.062 837 N CA 0.351 53.412 53.050 0.019 0.000 0.704 837 N CB -1.736 36.763 38.487 0.018 0.000 0.968 837 N HN 0.424 nan 8.380 nan 0.000 0.547 838 L N -0.287 120.936 121.223 -0.000 0.000 3.034 838 L HA 0.167 4.506 4.340 -0.002 0.000 0.245 838 L C 2.034 178.895 176.870 -0.015 0.000 1.295 838 L CA 0.386 55.215 54.840 -0.018 0.000 1.068 838 L CB -0.157 41.842 42.059 -0.100 0.000 1.426 838 L HN 0.290 nan 8.230 nan 0.000 0.531 839 E N 0.736 120.933 120.200 -0.004 0.000 2.130 839 E HA -0.261 4.088 4.350 -0.002 0.000 0.196 839 E C 1.968 178.575 176.600 0.010 0.000 0.998 839 E CA 1.714 58.114 56.400 -0.001 0.000 0.806 839 E CB -0.497 29.202 29.700 -0.001 0.000 0.738 839 E HN 0.709 nan 8.360 nan 0.000 0.459 840 E N 0.821 121.032 120.200 0.019 0.000 2.511 840 E HA 0.117 4.466 4.350 -0.002 0.000 0.196 840 E C 0.859 177.486 176.600 0.045 0.000 1.066 840 E CA 0.544 56.961 56.400 0.028 0.000 0.871 840 E CB -0.268 29.448 29.700 0.027 0.000 0.863 840 E HN 0.790 nan 8.360 nan 0.000 0.520 841 E N 0.014 120.247 120.200 0.055 0.000 2.243 841 E HA 0.433 4.783 4.350 -0.002 0.000 0.260 841 E C -0.697 175.961 176.600 0.097 0.000 0.985 841 E CA -0.836 55.627 56.400 0.105 0.000 0.858 841 E CB 1.077 30.886 29.700 0.180 0.000 1.210 841 E HN 0.160 nan 8.360 nan 0.000 0.411 842 E N 1.341 121.633 120.200 0.153 0.000 2.207 842 E HA 0.187 4.536 4.350 -0.002 0.000 0.270 842 E C -1.888 174.827 176.600 0.192 0.000 0.927 842 E CA -2.233 54.245 56.400 0.129 0.000 0.799 842 E CB 1.326 31.084 29.700 0.097 0.000 1.172 842 E HN 0.232 nan 8.360 nan 0.000 0.404 843 P HA -0.087 nan 4.420 nan 0.000 0.223 843 P C 0.486 177.901 177.300 0.192 0.000 1.151 843 P CA 0.941 64.129 63.100 0.147 0.000 0.787 843 P CB 0.568 32.315 31.700 0.077 0.000 0.788 844 E N 0.062 120.360 120.200 0.162 0.000 2.265 844 E HA -0.127 4.222 4.350 -0.002 0.000 0.196 844 E C 1.305 178.050 176.600 0.241 0.000 0.996 844 E CA 0.941 57.442 56.400 0.168 0.000 0.832 844 E CB -0.672 29.098 29.700 0.117 0.000 0.756 844 E HN 0.290 nan 8.360 nan 0.000 0.491 845 D N -1.160 119.385 120.400 0.242 0.000 2.340 845 D HA 0.015 4.654 4.640 -0.002 0.000 0.220 845 D C -0.355 175.888 176.300 -0.095 0.000 1.039 845 D CA 0.422 54.529 54.000 0.177 0.000 0.866 845 D CB 0.240 41.101 40.800 0.102 0.000 0.913 845 D HN 0.187 nan 8.370 nan 0.000 0.523 846 Y N 0.396 120.742 120.300 0.076 0.000 2.598 846 Y HA 0.331 4.880 4.550 -0.001 0.000 0.340 846 Y C 0.409 176.318 175.900 0.014 0.000 1.038 846 Y CA -1.109 57.008 58.100 0.028 0.000 1.100 846 Y CB 1.662 40.136 38.460 0.024 0.000 1.281 846 Y HN -0.238 nan 8.280 nan 0.000 0.488 847 E N 0.885 121.184 120.200 0.164 0.000 2.408 847 E HA 0.589 4.938 4.350 -0.002 0.000 0.275 847 E C -2.089 174.581 176.600 0.117 0.000 0.935 847 E CA -0.947 55.512 56.400 0.099 0.000 0.775 847 E CB 2.355 32.069 29.700 0.024 0.000 1.277 847 E HN 0.519 nan 8.360 nan 0.000 0.455 848 L N 1.907 123.199 121.223 0.114 0.000 2.295 848 L HA 0.460 4.799 4.340 -0.002 0.000 0.285 848 L C -1.050 175.928 176.870 0.180 0.000 1.035 848 L CA -0.985 53.954 54.840 0.165 0.000 0.806 848 L CB 1.040 43.198 42.059 0.165 0.000 1.214 848 L HN 0.460 nan 8.230 nan 0.000 0.426 849 L N 3.589 124.927 121.223 0.193 0.000 2.406 849 L HA 0.374 4.713 4.340 -0.002 0.000 0.272 849 L C -0.226 176.658 176.870 0.023 0.000 0.980 849 L CA -0.112 54.785 54.840 0.095 0.000 0.831 849 L CB 1.815 43.895 42.059 0.035 0.000 1.253 849 L HN 0.504 nan 8.230 nan 0.000 0.406 850 Q N 3.128 122.815 119.800 -0.188 0.000 2.304 850 Q HA 0.406 4.745 4.340 -0.002 0.000 0.260 850 Q C -0.689 175.114 176.000 -0.327 0.000 0.965 850 Q CA -0.286 55.103 55.803 -0.689 0.000 0.898 850 Q CB 0.816 29.065 28.738 -0.814 0.000 1.196 850 Q HN 0.571 nan 8.270 nan 0.000 0.402 851 I N 6.337 126.746 120.570 -0.268 0.000 2.294 851 I HA -0.033 4.136 4.170 -0.002 0.000 0.295 851 I C 0.789 176.844 176.117 -0.104 0.000 1.098 851 I CA -0.043 61.195 61.300 -0.104 0.000 1.277 851 I CB 0.424 38.425 38.000 0.001 0.000 1.434 851 I HN 0.724 nan 8.210 nan 0.000 0.498 852 L N 4.342 125.512 121.223 -0.088 0.000 2.131 852 L HA -0.007 4.332 4.340 -0.002 0.000 0.206 852 L C 1.059 177.905 176.870 -0.039 0.000 1.087 852 L CA 0.684 55.484 54.840 -0.067 0.000 0.767 852 L CB -0.378 41.646 42.059 -0.058 0.000 0.917 852 L HN 0.795 nan 8.230 nan 0.000 0.441 853 S N -3.474 112.209 115.700 -0.028 0.000 2.703 853 S HA 0.205 4.674 4.470 -0.002 0.000 0.273 853 S C -0.083 174.514 174.600 -0.006 0.000 1.178 853 S CA -0.758 57.433 58.200 -0.015 0.000 0.838 853 S CB 1.035 64.226 63.200 -0.015 0.000 1.178 853 S HN -0.095 nan 8.310 nan 0.000 0.494 854 D N 1.289 121.689 120.400 0.000 0.000 2.221 854 D HA -0.003 4.636 4.640 -0.002 0.000 0.204 854 D C 0.762 177.063 176.300 0.002 0.000 0.982 854 D CA 1.992 55.996 54.000 0.007 0.000 0.857 854 D CB -0.214 40.590 40.800 0.008 0.000 0.934 854 D HN 0.758 nan 8.370 nan 0.000 0.475 855 D N -1.510 118.888 120.400 -0.004 0.000 2.513 855 D HA 0.069 4.708 4.640 -0.002 0.000 0.222 855 D C 0.098 176.392 176.300 -0.011 0.000 1.210 855 D CA -0.253 53.743 54.000 -0.006 0.000 0.825 855 D CB 0.239 41.036 40.800 -0.005 0.000 1.037 855 D HN -0.059 nan 8.370 nan 0.000 0.506 856 R N 0.276 120.767 120.500 -0.015 0.000 2.561 856 R HA 0.611 4.950 4.340 -0.002 0.000 0.297 856 R C -0.677 175.605 176.300 -0.030 0.000 0.969 856 R CA -0.667 55.420 56.100 -0.021 0.000 0.879 856 R CB 2.342 32.629 30.300 -0.022 0.000 1.178 856 R HN -0.123 nan 8.270 nan 0.000 0.445 857 K N 2.239 122.619 120.400 -0.032 0.000 2.464 857 K HA 0.402 4.721 4.320 -0.002 0.000 0.253 857 K C -1.473 175.101 176.600 -0.042 0.000 0.933 857 K CA -1.049 55.213 56.287 -0.043 0.000 0.801 857 K CB 2.451 34.933 32.500 -0.030 0.000 1.271 857 K HN 0.182 nan 8.250 nan 0.000 0.430 858 L N 2.516 123.703 121.223 -0.059 0.000 2.294 858 L HA 0.347 4.686 4.340 -0.002 0.000 0.283 858 L C -0.559 176.302 176.870 -0.014 0.000 1.015 858 L CA -0.217 54.598 54.840 -0.041 0.000 0.831 858 L CB 1.001 43.026 42.059 -0.057 0.000 1.217 858 L HN 0.436 nan 8.230 nan 0.000 0.420 859 K N 5.688 126.090 120.400 0.003 0.000 2.339 859 K HA 0.246 4.565 4.320 -0.002 0.000 0.286 859 K C -0.627 176.001 176.600 0.046 0.000 1.050 859 K CA -0.548 55.753 56.287 0.024 0.000 0.956 859 K CB 0.510 33.015 32.500 0.008 0.000 0.990 859 K HN 0.590 nan 8.250 nan 0.000 0.475 860 I N 7.454 128.073 120.570 0.081 0.000 2.337 860 I HA 0.165 4.334 4.170 -0.002 0.000 0.291 860 I C -1.962 174.195 176.117 0.066 0.000 1.046 860 I CA -2.754 58.603 61.300 0.094 0.000 1.324 860 I CB 0.432 38.520 38.000 0.146 0.000 1.409 860 I HN 0.408 nan 8.210 nan 0.000 0.494 861 P HA 0.093 nan 4.420 nan 0.000 0.265 861 P C 1.169 178.498 177.300 0.049 0.000 1.187 861 P CA 0.319 63.446 63.100 0.044 0.000 0.766 861 P CB 0.544 32.269 31.700 0.041 0.000 0.820 862 E N 2.121 122.348 120.200 0.044 0.000 2.136 862 E HA -0.298 4.051 4.350 -0.002 0.000 0.202 862 E C 1.330 177.960 176.600 0.051 0.000 1.019 862 E CA 2.244 58.675 56.400 0.051 0.000 0.819 862 E CB -1.028 28.704 29.700 0.053 0.000 0.739 862 E HN 0.552 nan 8.360 nan 0.000 0.458 863 N N -1.032 117.696 118.700 0.047 0.000 2.497 863 N HA 0.449 5.188 4.740 -0.002 0.000 0.284 863 N C -0.760 174.779 175.510 0.048 0.000 1.459 863 N CA 0.548 53.625 53.050 0.045 0.000 0.899 863 N CB 0.819 39.329 38.487 0.039 0.000 1.316 863 N HN 0.557 nan 8.380 nan 0.000 0.500 864 A N 0.311 123.164 122.820 0.055 0.000 2.304 864 A HA 0.347 4.667 4.320 -0.002 0.000 0.301 864 A C 0.241 177.873 177.584 0.080 0.000 1.132 864 A CA -0.689 51.389 52.037 0.067 0.000 0.819 864 A CB 0.349 19.391 19.000 0.070 0.000 1.094 864 A HN 0.418 nan 8.150 nan 0.000 0.492 865 N N 2.225 120.989 118.700 0.108 0.000 2.438 865 N HA 0.016 4.755 4.740 -0.002 0.000 0.267 865 N C 1.062 176.660 175.510 0.147 0.000 1.222 865 N CA 0.056 53.194 53.050 0.147 0.000 0.930 865 N CB 0.972 39.602 38.487 0.238 0.000 1.083 865 N HN 0.292 nan 8.380 nan 0.000 0.476 866 V N 5.302 125.273 119.914 0.095 0.000 2.307 866 V HA -0.223 3.896 4.120 -0.002 0.000 0.245 866 V C 1.913 178.030 176.094 0.038 0.000 1.045 866 V CA 1.335 63.667 62.300 0.053 0.000 1.024 866 V CB -0.936 30.868 31.823 -0.031 0.000 0.651 866 V HN 0.658 nan 8.190 nan 0.000 0.449 867 F N 0.018 119.871 119.950 -0.162 0.000 2.154 867 F HA -0.259 4.267 4.527 -0.002 0.000 0.301 867 F C 2.101 177.641 175.800 -0.433 0.000 1.087 867 F CA 1.928 59.719 58.000 -0.348 0.000 1.274 867 F CB -0.200 38.514 39.000 -0.477 0.000 1.009 867 F HN 0.201 nan 8.300 nan 0.000 0.485 868 Y N -1.360 119.026 120.300 0.142 0.000 2.476 868 Y HA 0.278 4.827 4.550 -0.001 0.000 0.283 868 Y C 2.232 178.146 175.900 0.023 0.000 1.109 868 Y CA 0.535 58.675 58.100 0.066 0.000 1.246 868 Y CB -0.947 37.579 38.460 0.110 0.000 1.068 868 Y HN 0.042 nan 8.280 nan 0.000 0.552 869 A N 0.905 123.811 122.820 0.143 0.000 2.016 869 A HA 0.048 4.367 4.320 -0.002 0.000 0.217 869 A C 1.421 179.041 177.584 0.060 0.000 1.162 869 A CA 0.227 52.323 52.037 0.099 0.000 0.662 869 A CB -0.796 18.263 19.000 0.099 0.000 0.812 869 A HN 0.409 nan 8.150 nan 0.000 0.450 870 M N -0.603 119.020 119.600 0.039 0.000 2.232 870 M HA 0.209 4.688 4.480 -0.002 0.000 0.321 870 M C -0.203 176.074 176.300 -0.038 0.000 1.101 870 M CA -0.196 55.120 55.300 0.026 0.000 1.181 870 M CB 0.101 32.746 32.600 0.076 0.000 1.432 870 M HN 0.179 nan 8.290 nan 0.000 0.457 871 N N 1.775 120.448 118.700 -0.044 0.000 2.401 871 N HA 0.045 4.784 4.740 -0.002 0.000 0.255 871 N C 0.684 176.185 175.510 -0.015 0.000 1.110 871 N CA 0.365 53.397 53.050 -0.030 0.000 0.949 871 N CB 0.949 39.418 38.487 -0.029 0.000 1.110 871 N HN 0.843 nan 8.380 nan 0.000 0.490 872 S N 1.658 117.340 115.700 -0.029 0.000 2.447 872 S HA -0.145 4.324 4.470 -0.002 0.000 0.233 872 S C 1.470 176.161 174.600 0.153 0.000 1.006 872 S CA 1.590 59.790 58.200 -0.000 0.000 0.957 872 S CB -0.415 62.736 63.200 -0.081 0.000 0.773 872 S HN 0.655 nan 8.310 nan 0.000 0.507 873 T N -1.513 113.089 114.554 0.080 0.000 3.040 873 T HA 0.651 5.000 4.350 -0.002 0.000 0.250 873 T C 0.673 175.394 174.700 0.036 0.000 1.058 873 T CA 0.121 62.249 62.100 0.047 0.000 0.988 873 T CB -0.004 68.871 68.868 0.012 0.000 0.993 873 T HN 0.555 nan 8.240 nan 0.000 0.519 874 A N 2.062 124.923 122.820 0.067 0.000 2.246 874 A HA 0.577 4.896 4.320 -0.002 0.000 0.291 874 A C 0.180 177.808 177.584 0.074 0.000 1.103 874 A CA -0.838 51.219 52.037 0.033 0.000 0.844 874 A CB 0.110 19.108 19.000 -0.004 0.000 1.136 874 A HN 0.382 nan 8.150 nan 0.000 0.500 875 N N 0.371 119.083 118.700 0.020 0.000 2.454 875 N HA 0.015 4.754 4.740 -0.002 0.000 0.260 875 N C -0.630 174.990 175.510 0.184 0.000 1.218 875 N CA 0.757 53.826 53.050 0.031 0.000 0.904 875 N CB 0.000 38.482 38.487 -0.009 0.000 1.065 875 N HN 0.597 nan 8.380 nan 0.000 0.462 876 Y N 0.409 120.724 120.300 0.025 0.000 3.007 876 Y HA 0.050 4.599 4.550 -0.002 0.000 0.390 876 Y C -0.202 175.868 175.900 0.284 0.000 1.065 876 Y CA -0.653 57.553 58.100 0.177 0.000 1.845 876 Y CB -0.009 38.552 38.460 0.169 0.000 1.828 876 Y HN 0.255 nan 8.280 nan 0.000 0.458 877 D N 0.328 120.885 120.400 0.261 0.000 2.391 877 D HA 0.402 5.041 4.640 -0.002 0.000 0.245 877 D C -0.809 175.594 176.300 0.172 0.000 1.069 877 D CA -0.056 54.138 54.000 0.324 0.000 0.831 877 D CB 1.217 42.137 40.800 0.200 0.000 1.204 877 D HN -0.013 nan 8.370 nan 0.000 0.503 878 F N 0.525 120.609 119.950 0.224 0.000 2.603 878 F HA 0.560 5.086 4.527 -0.001 0.000 0.317 878 F C -0.342 175.489 175.800 0.051 0.000 1.066 878 F CA -1.227 56.841 58.000 0.114 0.000 0.941 878 F CB 1.645 40.694 39.000 0.081 0.000 1.291 878 F HN 0.019 nan 8.300 nan 0.000 0.472 879 V N 3.674 123.702 119.914 0.190 0.000 2.495 879 V HA 0.620 4.739 4.120 -0.002 0.000 0.298 879 V C -1.528 174.613 176.094 0.077 0.000 1.031 879 V CA -0.793 61.536 62.300 0.049 0.000 0.871 879 V CB 1.689 33.509 31.823 -0.005 0.000 0.988 879 V HN 0.632 nan 8.190 nan 0.000 0.432 880 L N 7.245 128.480 121.223 0.020 0.000 2.268 880 L HA 0.555 4.894 4.340 -0.002 0.000 0.289 880 L C -0.203 176.739 176.870 0.120 0.000 1.064 880 L CA 0.448 55.325 54.840 0.061 0.000 0.824 880 L CB 0.573 42.605 42.059 -0.045 0.000 1.202 880 L HN 0.764 nan 8.230 nan 0.000 0.433 881 K N 3.470 123.969 120.400 0.166 0.000 2.324 881 K HA 0.384 4.703 4.320 -0.002 0.000 0.253 881 K C -0.758 175.839 176.600 -0.006 0.000 0.932 881 K CA -0.820 55.517 56.287 0.084 0.000 0.799 881 K CB 1.614 34.121 32.500 0.012 0.000 1.154 881 K HN 0.270 nan 8.250 nan 0.000 0.425 882 K N 2.605 122.881 120.400 -0.207 0.000 2.447 882 K HA 0.107 4.426 4.320 -0.002 0.000 0.281 882 K C 0.092 176.508 176.600 -0.305 0.000 1.031 882 K CA -0.006 55.976 56.287 -0.509 0.000 1.019 882 K CB 0.328 32.591 32.500 -0.395 0.000 0.918 882 K HN 0.582 nan 8.250 nan 0.000 0.476 883 R N 0.946 121.245 120.500 -0.336 0.000 2.738 883 R HA 0.237 4.576 4.340 -0.002 0.000 0.268 883 R C 0.882 176.890 176.300 -0.486 0.000 1.062 883 R CA 0.574 56.425 56.100 -0.415 0.000 1.158 883 R CB 0.336 30.286 30.300 -0.583 0.000 1.046 883 R HN 0.840 nan 8.270 nan 0.000 0.493 884 T N 2.204 116.450 114.554 -0.514 0.000 2.758 884 T HA 0.500 4.849 4.350 -0.002 0.000 0.285 884 T C -0.463 173.943 174.700 -0.489 0.000 0.981 884 T CA -0.426 61.458 62.100 -0.360 0.000 0.965 884 T CB 0.262 69.015 68.868 -0.193 0.000 0.927 884 T HN 0.263 nan 8.240 nan 0.000 0.448 891 V N 2.453 122.381 119.914 0.023 0.000 2.407 891 V HA 0.805 4.924 4.120 -0.002 0.000 0.278 891 V C 0.890 176.991 176.094 0.012 0.000 1.037 891 V CA -0.211 62.099 62.300 0.017 0.000 0.900 891 V CB 0.971 32.806 31.823 0.020 0.000 0.983 891 V HN 1.025 nan 8.190 nan 0.000 0.459 892 K N 0.000 120.405 120.400 0.009 0.000 2.780 892 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 892 K CA 0.000 56.291 56.287 0.007 0.000 0.838 892 K CB 0.000 32.503 32.500 0.005 0.000 1.064 892 K HN 0.000 nan 8.250 nan 0.000 0.543