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 2d5g_1_F DATA FIRST_RESID 750 DATA SEQUENCE CDSIVVAYYF CGEPIPYETL VRGRAVTLGQ FKELLTKKGS YRYYFKKVSD DATA SEQUENCE EFDCGVVFEE VREDEAILPV FEEKIIGKVE KVD 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 750 C HA 0.000 nan 4.460 nan 0.000 0.325 750 C C 0.000 174.985 174.990 -0.009 0.000 1.270 750 C CA 0.000 59.012 59.018 -0.010 0.000 1.963 750 C CB 0.000 27.735 27.740 -0.009 0.000 2.134 751 D N 0.641 121.035 120.400 -0.010 0.000 2.583 751 D HA 0.715 5.355 4.640 -0.000 0.000 0.248 751 D C -0.476 175.818 176.300 -0.010 0.000 1.209 751 D CA 0.645 54.640 54.000 -0.009 0.000 0.848 751 D CB 2.519 43.314 40.800 -0.008 0.000 1.431 751 D HN 0.427 nan 8.370 nan 0.000 0.436 752 S N -0.172 115.523 115.700 -0.008 0.000 2.806 752 S HA 0.855 5.325 4.470 -0.000 0.000 0.306 752 S C -0.684 173.913 174.600 -0.006 0.000 1.167 752 S CA -0.733 57.462 58.200 -0.008 0.000 0.847 752 S CB 1.170 64.366 63.200 -0.006 0.000 1.216 752 S HN 0.427 nan 8.310 nan 0.000 0.532 753 I N 0.485 121.052 120.570 -0.004 0.000 2.769 753 I HA 0.394 4.564 4.170 -0.000 0.000 0.298 753 I C -1.200 174.924 176.117 0.013 0.000 1.128 753 I CA -1.251 60.050 61.300 0.002 0.000 1.031 753 I CB 2.432 40.428 38.000 -0.007 0.000 1.235 753 I HN 0.428 nan 8.210 nan 0.000 0.423 754 V N 5.773 125.701 119.914 0.024 0.000 2.389 754 V HA 0.182 4.302 4.120 -0.000 0.000 0.264 754 V C 0.062 176.189 176.094 0.056 0.000 1.049 754 V CA -0.318 62.006 62.300 0.039 0.000 0.932 754 V CB 1.153 33.003 31.823 0.045 0.000 1.011 754 V HN 0.347 nan 8.190 nan 0.000 0.475 755 V N 4.988 124.941 119.914 0.065 0.000 2.427 755 V HA 0.837 4.957 4.120 -0.000 0.000 0.286 755 V C 0.350 176.531 176.094 0.145 0.000 1.034 755 V CA -0.255 62.108 62.300 0.104 0.000 0.893 755 V CB 1.555 33.445 31.823 0.111 0.000 0.982 755 V HN 0.960 nan 8.190 nan 0.000 0.452 756 A N 4.996 127.934 122.820 0.197 0.000 2.455 756 A HA 0.899 5.219 4.320 -0.000 0.000 0.300 756 A C -1.434 176.373 177.584 0.371 0.000 1.040 756 A CA -0.551 51.640 52.037 0.257 0.000 0.697 756 A CB 1.620 20.682 19.000 0.103 0.000 1.265 756 A HN 1.010 nan 8.150 nan 0.000 0.407 757 Y N -0.713 119.664 120.300 0.128 0.000 2.512 757 Y HA 0.736 5.286 4.550 -0.000 0.000 0.348 757 Y C -1.417 174.465 175.900 -0.030 0.000 0.990 757 Y CA -2.956 55.240 58.100 0.159 0.000 1.033 757 Y CB 0.145 38.894 38.460 0.483 0.000 1.259 757 Y HN 0.523 nan 8.280 nan 0.000 0.461 758 Y N 3.490 123.887 120.300 0.162 0.000 2.404 758 Y HA 0.359 4.908 4.550 -0.000 0.000 0.344 758 Y C -0.455 175.408 175.900 -0.062 0.000 0.995 758 Y CA -0.492 57.580 58.100 -0.046 0.000 1.201 758 Y CB 0.793 39.241 38.460 -0.019 0.000 1.151 758 Y HN 0.706 nan 8.280 nan 0.000 0.517 759 F N 2.356 122.129 119.950 -0.295 0.000 2.420 759 F HA 0.297 4.823 4.527 -0.000 0.000 0.342 759 F C 0.767 176.480 175.800 -0.144 0.000 1.113 759 F CA -0.796 57.031 58.000 -0.289 0.000 1.059 759 F CB 0.680 39.364 39.000 -0.527 0.000 1.128 759 F HN 0.742 nan 8.300 nan 0.000 0.475 760 C N 4.615 123.368 119.300 -0.911 0.000 4.085 760 C HA -0.223 4.237 4.460 -0.000 0.000 0.292 760 C C 1.472 176.255 174.990 -0.345 0.000 1.517 760 C CA 1.292 59.890 59.018 -0.701 0.000 2.072 760 C CB -2.340 24.797 27.740 -1.006 0.000 1.308 760 C HN 1.598 nan 8.230 nan 0.000 0.788 761 G N -0.903 107.750 108.800 -0.244 0.000 2.159 761 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.227 761 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.227 761 G C -0.283 174.532 174.900 -0.142 0.000 0.986 761 G CA 0.240 45.232 45.100 -0.179 0.000 0.651 761 G HN 0.758 nan 8.290 nan 0.000 0.523 762 E N 1.116 121.238 120.200 -0.130 0.000 2.392 762 E HA 0.242 4.592 4.350 -0.000 0.000 0.264 762 E C -0.703 175.867 176.600 -0.050 0.000 1.024 762 E CA -1.053 55.296 56.400 -0.085 0.000 0.903 762 E CB 1.243 30.888 29.700 -0.091 0.000 0.963 762 E HN 0.229 nan 8.360 nan 0.000 0.432 763 P HA -0.151 nan 4.420 nan 0.000 0.213 763 P C 0.406 177.756 177.300 0.084 0.000 1.170 763 P CA 1.293 64.391 63.100 -0.004 0.000 0.898 763 P CB 0.167 31.862 31.700 -0.009 0.000 0.787 764 I N 2.438 123.039 120.570 0.052 0.000 2.416 764 I HA 0.188 4.358 4.170 -0.000 0.000 0.288 764 I C -1.811 174.299 176.117 -0.012 0.000 1.051 764 I CA -2.302 59.038 61.300 0.067 0.000 1.375 764 I CB 0.731 38.766 38.000 0.058 0.000 1.407 764 I HN 0.009 nan 8.210 nan 0.000 0.516 765 P HA 0.226 nan 4.420 nan 0.000 0.278 765 P C -1.500 175.760 177.300 -0.067 0.000 1.266 765 P CA -0.363 62.599 63.100 -0.230 0.000 0.807 765 P CB 0.630 32.008 31.700 -0.537 0.000 1.094 766 Y N -0.465 119.791 120.300 -0.073 0.000 2.331 766 Y HA 0.336 4.886 4.550 -0.000 0.000 0.338 766 Y C 1.057 177.095 175.900 0.230 0.000 0.992 766 Y CA -0.802 57.343 58.100 0.075 0.000 1.121 766 Y CB 1.761 40.278 38.460 0.095 0.000 1.184 766 Y HN 0.400 nan 8.280 nan 0.000 0.469 767 E N 1.518 121.893 120.200 0.291 0.000 2.256 767 E HA 0.725 5.075 4.350 -0.000 0.000 0.267 767 E C -1.164 175.516 176.600 0.133 0.000 0.892 767 E CA -0.872 55.644 56.400 0.193 0.000 0.775 767 E CB 2.614 32.384 29.700 0.118 0.000 1.207 767 E HN 0.488 nan 8.360 nan 0.000 0.420 768 T N 1.971 116.581 114.554 0.093 0.000 2.886 768 T HA 0.362 4.712 4.350 -0.000 0.000 0.330 768 T C -1.628 173.089 174.700 0.028 0.000 1.488 768 T CA -0.801 61.325 62.100 0.044 0.000 1.054 768 T CB 0.816 69.694 68.868 0.017 0.000 1.348 768 T HN 0.385 nan 8.240 nan 0.000 0.489 769 L N 3.111 124.342 121.223 0.014 0.000 2.349 769 L HA 0.701 5.041 4.340 -0.000 0.000 0.275 769 L C -0.136 176.732 176.870 -0.003 0.000 1.115 769 L CA -0.152 54.693 54.840 0.008 0.000 0.820 769 L CB 1.339 43.401 42.059 0.005 0.000 1.135 769 L HN 0.491 nan 8.230 nan 0.000 0.445 770 V N 3.300 123.212 119.914 -0.003 0.000 2.577 770 V HA 0.464 4.584 4.120 -0.000 0.000 0.303 770 V C -0.185 175.901 176.094 -0.013 0.000 1.042 770 V CA -0.864 61.428 62.300 -0.012 0.000 0.872 770 V CB 1.967 33.783 31.823 -0.011 0.000 0.998 770 V HN 0.616 nan 8.190 nan 0.000 0.423 771 R N 2.816 123.306 120.500 -0.016 0.000 2.202 771 R HA 0.640 4.980 4.340 -0.000 0.000 0.334 771 R C 0.951 177.239 176.300 -0.019 0.000 1.036 771 R CA 0.430 56.521 56.100 -0.016 0.000 0.878 771 R CB 1.146 31.437 30.300 -0.015 0.000 1.067 771 R HN 1.029 nan 8.270 nan 0.000 0.457 772 G N 1.512 110.300 108.800 -0.020 0.000 4.378 772 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.191 772 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.191 772 G C 0.425 175.311 174.900 -0.024 0.000 0.748 772 G CA -0.400 44.687 45.100 -0.023 0.000 0.826 772 G HN 0.442 nan 8.290 nan 0.000 0.464 773 R N 0.099 120.586 120.500 -0.022 0.000 3.826 773 R HA -0.116 4.224 4.340 -0.000 0.000 0.295 773 R C -0.018 176.265 176.300 -0.029 0.000 1.200 773 R CA 1.678 57.765 56.100 -0.022 0.000 0.818 773 R CB -2.007 28.282 30.300 -0.019 0.000 1.216 773 R HN 1.944 nan 8.270 nan 0.000 0.513 774 A N -1.377 121.421 122.820 -0.037 0.000 2.364 774 A HA 0.464 4.783 4.320 -0.000 0.000 0.303 774 A C -0.910 176.639 177.584 -0.059 0.000 1.078 774 A CA -0.149 51.860 52.037 -0.048 0.000 0.970 774 A CB 0.742 19.718 19.000 -0.041 0.000 1.497 774 A HN 0.134 nan 8.150 nan 0.000 0.376 775 V N 2.140 122.007 119.914 -0.079 0.000 2.539 775 V HA 0.781 4.901 4.120 -0.000 0.000 0.292 775 V C 0.969 176.987 176.094 -0.128 0.000 1.045 775 V CA 0.272 62.519 62.300 -0.088 0.000 0.945 775 V CB 1.843 33.616 31.823 -0.084 0.000 0.993 775 V HN 1.098 nan 8.190 nan 0.000 0.464 776 T N 1.418 115.911 114.554 -0.102 0.000 2.952 776 T HA 0.425 4.775 4.350 -0.000 0.000 0.286 776 T C 0.820 175.451 174.700 -0.114 0.000 1.024 776 T CA -0.535 61.496 62.100 -0.115 0.000 1.029 776 T CB 1.422 70.247 68.868 -0.071 0.000 1.094 776 T HN 0.407 nan 8.240 nan 0.000 0.515 777 L N 2.253 123.394 121.223 -0.138 0.000 2.079 777 L HA 0.158 4.498 4.340 -0.000 0.000 0.210 777 L C 2.371 179.234 176.870 -0.011 0.000 1.081 777 L CA 2.625 57.414 54.840 -0.086 0.000 0.752 777 L CB -1.313 40.692 42.059 -0.091 0.000 0.896 777 L HN 0.955 nan 8.230 nan 0.000 0.433 778 G N -1.433 107.343 108.800 -0.040 0.000 2.402 778 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.216 778 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.216 778 G C 1.436 176.319 174.900 -0.029 0.000 1.162 778 G CA 0.697 45.775 45.100 -0.037 0.000 0.777 778 G HN 0.571 nan 8.290 nan 0.000 0.539 779 Q N -0.812 118.975 119.800 -0.022 0.000 2.124 779 Q HA -0.056 4.284 4.340 -0.000 0.000 0.202 779 Q C 2.176 178.171 176.000 -0.009 0.000 0.977 779 Q CA 1.136 56.924 55.803 -0.024 0.000 0.850 779 Q CB -0.259 28.463 28.738 -0.026 0.000 0.901 779 Q HN 0.582 nan 8.270 nan 0.000 0.429 780 F N 1.809 121.677 119.950 -0.136 0.000 2.084 780 F HA -0.174 4.353 4.527 -0.000 0.000 0.296 780 F C 1.936 177.670 175.800 -0.110 0.000 1.111 780 F CA 1.357 59.280 58.000 -0.128 0.000 1.224 780 F CB 0.085 39.027 39.000 -0.096 0.000 0.991 780 F HN -0.178 nan 8.300 nan 0.000 0.471 781 K N 0.298 120.624 120.400 -0.122 0.000 2.160 781 K HA -0.240 4.080 4.320 -0.000 0.000 0.206 781 K C 1.773 178.239 176.600 -0.223 0.000 1.047 781 K CA 1.958 58.117 56.287 -0.215 0.000 0.930 781 K CB -0.373 32.060 32.500 -0.112 0.000 0.720 781 K HN 0.496 nan 8.250 nan 0.000 0.450 782 E N 0.639 120.734 120.200 -0.176 0.000 2.265 782 E HA -0.129 4.221 4.350 -0.000 0.000 0.196 782 E C 1.798 178.282 176.600 -0.192 0.000 0.996 782 E CA 0.550 56.865 56.400 -0.141 0.000 0.832 782 E CB 0.012 29.652 29.700 -0.099 0.000 0.756 782 E HN 0.297 nan 8.360 nan 0.000 0.491 783 L N 0.528 121.560 121.223 -0.317 0.000 2.240 783 L HA -0.027 4.312 4.340 -0.000 0.000 0.211 783 L C 0.427 177.110 176.870 -0.311 0.000 1.106 783 L CA -0.097 54.536 54.840 -0.344 0.000 0.793 783 L CB 0.065 41.812 42.059 -0.519 0.000 0.927 783 L HN 0.093 nan 8.230 nan 0.000 0.446 784 L N -0.129 120.889 121.223 -0.342 0.000 2.453 784 L HA -0.025 4.315 4.340 -0.000 0.000 0.272 784 L C 1.659 178.427 176.870 -0.170 0.000 1.182 784 L CA 0.766 55.461 54.840 -0.242 0.000 0.858 784 L CB 0.936 42.865 42.059 -0.217 0.000 1.120 784 L HN 0.115 nan 8.230 nan 0.000 0.474 785 T N -1.292 113.147 114.554 -0.192 0.000 3.035 785 T HA 0.131 4.481 4.350 -0.000 0.000 0.259 785 T C 0.707 175.370 174.700 -0.061 0.000 1.078 785 T CA 0.236 62.259 62.100 -0.129 0.000 1.132 785 T CB 0.072 68.852 68.868 -0.147 0.000 0.900 785 T HN 0.243 nan 8.240 nan 0.000 0.480 786 K N 1.845 122.218 120.400 -0.045 0.000 2.203 786 K HA 0.533 4.853 4.320 -0.000 0.000 0.251 786 K C -0.301 176.419 176.600 0.201 0.000 0.944 786 K CA -0.879 55.471 56.287 0.105 0.000 0.829 786 K CB 1.824 34.457 32.500 0.222 0.000 1.125 786 K HN 0.430 nan 8.250 nan 0.000 0.430 787 K N 0.087 120.608 120.400 0.202 0.000 2.090 787 K HA 0.818 5.138 4.320 -0.000 0.000 0.249 787 K C 0.116 176.877 176.600 0.269 0.000 0.995 787 K CA -0.543 55.871 56.287 0.211 0.000 0.914 787 K CB 1.196 33.770 32.500 0.124 0.000 1.057 787 K HN 0.589 nan 8.250 nan 0.000 0.462 788 G N -0.026 108.907 108.800 0.221 0.000 2.315 788 G HA2 0.014 3.974 3.960 -0.000 0.000 0.296 788 G HA3 0.014 3.974 3.960 -0.000 0.000 0.296 788 G C -1.482 173.449 174.900 0.051 0.000 1.289 788 G CA -0.824 44.325 45.100 0.082 0.000 0.996 788 G HN 0.535 nan 8.290 nan 0.000 0.487 789 S N 0.214 115.812 115.700 -0.169 0.000 2.429 789 S HA 0.765 5.234 4.470 -0.000 0.000 0.302 789 S C -1.069 173.289 174.600 -0.405 0.000 1.115 789 S CA -0.208 57.911 58.200 -0.135 0.000 1.095 789 S CB 0.706 63.848 63.200 -0.098 0.000 0.987 789 S HN 0.485 nan 8.310 nan 0.000 0.474 790 Y N 1.007 121.254 120.300 -0.089 0.000 2.633 790 Y HA 0.577 5.127 4.550 -0.000 0.000 0.339 790 Y C 0.650 176.222 175.900 -0.547 0.000 1.045 790 Y CA -1.227 56.684 58.100 -0.314 0.000 1.098 790 Y CB 1.380 39.606 38.460 -0.390 0.000 1.296 790 Y HN 0.381 nan 8.280 nan 0.000 0.494 791 R N 0.484 120.743 120.500 -0.401 0.000 2.732 791 R HA 0.505 4.845 4.340 -0.000 0.000 0.278 791 R C -1.926 173.864 176.300 -0.849 0.000 0.976 791 R CA -1.070 54.693 56.100 -0.563 0.000 0.963 791 R CB 1.589 31.665 30.300 -0.373 0.000 1.150 791 R HN 0.601 nan 8.270 nan 0.000 0.478 792 Y N 1.403 121.430 120.300 -0.455 0.000 2.331 792 Y HA 0.379 4.929 4.550 -0.000 0.000 0.334 792 Y C -0.817 174.646 175.900 -0.728 0.000 0.960 792 Y CA -0.823 57.022 58.100 -0.424 0.000 1.130 792 Y CB 1.238 39.689 38.460 -0.014 0.000 1.164 792 Y HN 0.408 nan 8.280 nan 0.000 0.458 793 Y N 2.682 122.777 120.300 -0.341 0.000 2.462 793 Y HA 0.693 5.243 4.550 -0.000 0.000 0.346 793 Y C -1.120 174.473 175.900 -0.511 0.000 0.976 793 Y CA -1.732 56.253 58.100 -0.192 0.000 1.044 793 Y CB 1.599 40.088 38.460 0.048 0.000 1.230 793 Y HN 0.398 nan 8.280 nan 0.000 0.455 794 F N 1.056 121.188 119.950 0.303 0.000 2.547 794 F HA 0.459 4.986 4.527 -0.000 0.000 0.316 794 F C 0.028 175.752 175.800 -0.126 0.000 1.121 794 F CA -1.451 56.591 58.000 0.069 0.000 0.911 794 F CB 1.802 40.773 39.000 -0.049 0.000 1.179 794 F HN 0.247 nan 8.300 nan 0.000 0.443 795 K N 2.370 122.596 120.400 -0.289 0.000 2.440 795 K HA 0.251 4.571 4.320 -0.000 0.000 0.270 795 K C -0.404 176.127 176.600 -0.116 0.000 0.980 795 K CA 0.164 56.072 56.287 -0.632 0.000 0.953 795 K CB 0.728 32.699 32.500 -0.881 0.000 0.925 795 K HN 0.653 nan 8.250 nan 0.000 0.497 796 K N 1.012 121.412 120.400 -0.001 0.000 2.569 796 K HA 0.120 4.440 4.320 -0.000 0.000 0.259 796 K C -1.220 175.579 176.600 0.332 0.000 0.932 796 K CA -0.735 55.692 56.287 0.233 0.000 0.833 796 K CB 1.415 33.998 32.500 0.139 0.000 1.340 796 K HN 0.377 nan 8.250 nan 0.000 0.429 797 V N 0.611 120.704 119.914 0.298 0.000 2.555 797 V HA 0.539 4.659 4.120 -0.000 0.000 0.286 797 V C -0.267 175.906 176.094 0.131 0.000 1.044 797 V CA -0.157 62.256 62.300 0.189 0.000 1.026 797 V CB 1.103 32.933 31.823 0.011 0.000 0.981 797 V HN 0.647 nan 8.190 nan 0.000 0.480 798 S N 2.511 118.298 115.700 0.144 0.000 2.672 798 S HA 0.359 4.829 4.470 -0.000 0.000 0.291 798 S C 0.312 174.943 174.600 0.051 0.000 1.145 798 S CA -0.270 57.987 58.200 0.094 0.000 1.013 798 S CB 1.500 64.793 63.200 0.155 0.000 1.017 798 S HN 1.042 nan 8.310 nan 0.000 0.487 799 D N 3.294 123.690 120.400 -0.007 0.000 2.338 799 D HA -0.006 4.634 4.640 -0.000 0.000 0.239 799 D C 0.426 176.673 176.300 -0.089 0.000 1.095 799 D CA 0.172 54.158 54.000 -0.024 0.000 0.888 799 D CB 0.115 40.899 40.800 -0.026 0.000 0.899 799 D HN 0.750 nan 8.370 nan 0.000 0.525 800 E N -0.537 119.540 120.200 -0.205 0.000 2.501 800 E HA 0.166 4.516 4.350 -0.000 0.000 0.200 800 E C -0.704 175.463 176.600 -0.721 0.000 1.016 800 E CA -0.200 55.932 56.400 -0.446 0.000 0.921 800 E CB 0.356 29.704 29.700 -0.587 0.000 1.034 800 E HN 0.135 nan 8.360 nan 0.000 0.468 801 F N -0.357 119.612 119.950 0.032 0.000 2.596 801 F HA 0.193 4.720 4.527 -0.000 0.000 0.311 801 F C 0.426 176.244 175.800 0.031 0.000 1.116 801 F CA -1.398 56.621 58.000 0.032 0.000 0.957 801 F CB 1.746 40.769 39.000 0.038 0.000 1.250 801 F HN -0.233 nan 8.300 nan 0.000 0.444 802 D N 0.308 120.853 120.400 0.241 0.000 2.264 802 D HA -0.089 4.551 4.640 -0.000 0.000 0.208 802 D C 1.628 177.994 176.300 0.111 0.000 0.966 802 D CA 1.198 55.277 54.000 0.132 0.000 0.864 802 D CB 0.080 40.939 40.800 0.099 0.000 0.933 802 D HN 0.460 nan 8.370 nan 0.000 0.499 803 C N -0.746 118.628 119.300 0.123 0.000 2.495 803 C HA 0.353 4.813 4.460 -0.000 0.000 0.275 803 C C 2.075 177.135 174.990 0.118 0.000 1.392 803 C CA 0.752 59.825 59.018 0.091 0.000 1.766 803 C CB -0.816 26.957 27.740 0.055 0.000 1.933 803 C HN 0.607 nan 8.230 nan 0.000 0.519 804 G N -0.372 108.526 108.800 0.163 0.000 2.179 804 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.220 804 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.220 804 G C -0.099 174.925 174.900 0.206 0.000 0.990 804 G CA 0.278 45.477 45.100 0.165 0.000 0.646 804 G HN 0.398 nan 8.290 nan 0.000 0.517 805 V N -0.198 119.843 119.914 0.213 0.000 3.114 805 V HA 0.881 5.001 4.120 -0.000 0.000 0.308 805 V C 0.155 176.350 176.094 0.169 0.000 1.168 805 V CA -0.234 62.176 62.300 0.183 0.000 1.015 805 V CB 2.263 34.132 31.823 0.077 0.000 1.050 805 V HN 1.390 nan 8.190 nan 0.000 0.433 806 V N -0.826 119.157 119.914 0.115 0.000 3.181 806 V HA 0.746 4.866 4.120 -0.000 0.000 0.308 806 V C -1.681 174.401 176.094 -0.020 0.000 1.214 806 V CA -0.867 61.498 62.300 0.107 0.000 1.053 806 V CB 2.375 34.331 31.823 0.223 0.000 1.069 806 V HN 0.555 nan 8.190 nan 0.000 0.441 807 F N 1.213 121.166 119.950 0.004 0.000 2.361 807 F HA 0.570 5.097 4.527 -0.000 0.000 0.364 807 F C 0.446 176.328 175.800 0.136 0.000 1.117 807 F CA -0.190 57.835 58.000 0.043 0.000 1.071 807 F CB 1.405 40.370 39.000 -0.059 0.000 1.188 807 F HN 0.769 nan 8.300 nan 0.000 0.464 808 E N 3.274 123.663 120.200 0.314 0.000 2.259 808 E HA 0.104 4.454 4.350 -0.000 0.000 0.281 808 E C -0.441 176.397 176.600 0.397 0.000 1.027 808 E CA -0.463 56.126 56.400 0.315 0.000 0.838 808 E CB 0.816 30.662 29.700 0.242 0.000 1.066 808 E HN 0.653 nan 8.360 nan 0.000 0.401 809 E N 3.066 123.495 120.200 0.382 0.000 2.338 809 E HA 0.220 4.570 4.350 -0.000 0.000 0.272 809 E C -1.292 175.431 176.600 0.205 0.000 1.029 809 E CA -0.540 56.004 56.400 0.240 0.000 0.872 809 E CB 1.009 30.834 29.700 0.207 0.000 1.015 809 E HN 0.235 nan 8.360 nan 0.000 0.417 810 V N 5.192 125.235 119.914 0.215 0.000 2.588 810 V HA 0.339 4.459 4.120 -0.000 0.000 0.304 810 V C 0.319 176.532 176.094 0.198 0.000 1.042 810 V CA -0.709 61.725 62.300 0.223 0.000 0.877 810 V CB 1.587 33.590 31.823 0.300 0.000 0.996 810 V HN 0.758 nan 8.190 nan 0.000 0.425 811 R N 1.287 121.866 120.500 0.132 0.000 2.207 811 R HA 0.314 4.654 4.340 -0.000 0.000 0.184 811 R C 0.334 176.678 176.300 0.073 0.000 1.280 811 R CA 0.105 56.279 56.100 0.124 0.000 1.166 811 R CB 0.043 30.405 30.300 0.104 0.000 1.116 811 R HN 0.807 nan 8.270 nan 0.000 0.494 812 E N 1.803 122.034 120.200 0.052 0.000 2.653 812 E HA -0.139 4.211 4.350 -0.000 0.000 0.264 812 E C -0.087 176.516 176.600 0.005 0.000 0.949 812 E CA 0.317 56.733 56.400 0.028 0.000 0.953 812 E CB 0.407 30.120 29.700 0.022 0.000 0.925 812 E HN 0.261 nan 8.360 nan 0.000 0.475 813 D N 2.423 122.821 120.400 -0.003 0.000 2.149 813 D HA -0.122 4.518 4.640 -0.000 0.000 0.201 813 D C 1.081 177.363 176.300 -0.030 0.000 0.972 813 D CA 0.933 54.919 54.000 -0.023 0.000 0.835 813 D CB 0.342 41.132 40.800 -0.016 0.000 0.966 813 D HN 0.414 nan 8.370 nan 0.000 0.476 814 E N 0.588 120.776 120.200 -0.020 0.000 2.482 814 E HA 0.067 4.417 4.350 -0.000 0.000 0.196 814 E C 0.701 177.281 176.600 -0.033 0.000 1.047 814 E CA -0.080 56.305 56.400 -0.024 0.000 0.869 814 E CB 0.155 29.846 29.700 -0.015 0.000 0.836 814 E HN 0.122 nan 8.360 nan 0.000 0.520 815 A N 1.671 124.470 122.820 -0.034 0.000 2.425 815 A HA 0.230 4.550 4.320 -0.000 0.000 0.242 815 A C 0.304 177.843 177.584 -0.075 0.000 1.077 815 A CA -0.266 51.747 52.037 -0.039 0.000 0.781 815 A CB 0.256 19.243 19.000 -0.022 0.000 1.020 815 A HN -0.002 nan 8.150 nan 0.000 0.494 816 I N 2.146 122.672 120.570 -0.074 0.000 2.365 816 I HA 0.191 4.361 4.170 -0.000 0.000 0.291 816 I C 0.302 176.330 176.117 -0.148 0.000 1.004 816 I CA -0.197 61.042 61.300 -0.101 0.000 1.311 816 I CB 0.559 38.518 38.000 -0.069 0.000 1.401 816 I HN 0.467 nan 8.210 nan 0.000 0.491 817 L N 7.830 128.906 121.223 -0.245 0.000 2.380 817 L HA 0.290 4.630 4.340 -0.000 0.000 0.273 817 L C -1.717 175.022 176.870 -0.218 0.000 1.138 817 L CA -1.579 53.031 54.840 -0.382 0.000 0.832 817 L CB 0.370 41.982 42.059 -0.744 0.000 1.124 817 L HN 0.381 nan 8.230 nan 0.000 0.454 818 P HA 0.103 nan 4.420 nan 0.000 0.270 818 P C -0.750 176.540 177.300 -0.017 0.000 1.223 818 P CA -0.215 62.868 63.100 -0.029 0.000 0.785 818 P CB 1.155 32.883 31.700 0.048 0.000 0.923 819 V N 1.998 121.922 119.914 0.017 0.000 2.715 819 V HA 0.508 4.628 4.120 -0.000 0.000 0.310 819 V C -0.479 175.678 176.094 0.105 0.000 1.054 819 V CA -0.477 61.850 62.300 0.044 0.000 0.928 819 V CB 1.571 33.395 31.823 0.002 0.000 1.007 819 V HN 0.525 nan 8.190 nan 0.000 0.437 820 F N 2.294 122.232 119.950 -0.019 0.000 2.562 820 F HA 0.458 4.985 4.527 -0.000 0.000 0.319 820 F C 0.630 176.425 175.800 -0.007 0.000 1.154 820 F CA -0.349 57.640 58.000 -0.017 0.000 0.931 820 F CB 1.314 40.294 39.000 -0.033 0.000 1.198 820 F HN 0.759 nan 8.300 nan 0.000 0.444 821 E N 5.086 125.055 120.200 -0.384 0.000 2.328 821 E HA -0.319 4.031 4.350 -0.000 0.000 0.233 821 E C 0.275 176.867 176.600 -0.012 0.000 1.219 821 E CA 1.285 57.582 56.400 -0.172 0.000 0.717 821 E CB -0.905 28.780 29.700 -0.025 0.000 1.210 821 E HN 0.973 nan 8.360 nan 0.000 0.381 822 E N -2.956 117.230 120.200 -0.023 0.000 4.071 822 E HA -0.246 4.103 4.350 -0.000 0.000 0.355 822 E C 0.146 176.765 176.600 0.033 0.000 0.653 822 E CA 1.708 58.109 56.400 0.000 0.000 1.298 822 E CB -0.646 29.052 29.700 -0.004 0.000 1.712 822 E HN 0.366 nan 8.360 nan 0.000 0.416 823 K N 0.279 120.724 120.400 0.075 0.000 2.245 823 K HA 0.680 5.000 4.320 -0.000 0.000 0.234 823 K C -0.113 176.545 176.600 0.097 0.000 1.021 823 K CA -0.684 55.655 56.287 0.087 0.000 0.898 823 K CB 1.395 33.960 32.500 0.109 0.000 1.163 823 K HN -0.070 nan 8.250 nan 0.000 0.459 824 I N 2.436 123.054 120.570 0.080 0.000 2.355 824 I HA 0.342 4.512 4.170 -0.000 0.000 0.288 824 I C -0.738 175.460 176.117 0.135 0.000 0.999 824 I CA -0.489 60.857 61.300 0.077 0.000 1.163 824 I CB 0.984 38.985 38.000 0.000 0.000 1.316 824 I HN 0.314 nan 8.210 nan 0.000 0.454 825 I N 5.587 126.254 120.570 0.162 0.000 2.410 825 I HA 0.519 4.689 4.170 -0.000 0.000 0.286 825 I C 0.288 176.551 176.117 0.242 0.000 1.009 825 I CA -0.330 61.062 61.300 0.154 0.000 1.111 825 I CB 1.924 39.946 38.000 0.036 0.000 1.262 825 I HN 0.610 nan 8.210 nan 0.000 0.443 826 G N 5.171 114.138 108.800 0.279 0.000 2.481 826 G HA2 0.589 4.549 3.960 -0.000 0.000 0.315 826 G HA3 0.589 4.549 3.960 -0.000 0.000 0.315 826 G C -1.157 173.914 174.900 0.285 0.000 1.231 826 G CA -0.628 44.510 45.100 0.063 0.000 0.968 826 G HN 0.433 nan 8.290 nan 0.000 0.482 827 K N 0.820 121.354 120.400 0.224 0.000 2.274 827 K HA 0.509 4.829 4.320 -0.000 0.000 0.262 827 K C -0.800 175.917 176.600 0.194 0.000 0.961 827 K CA -0.568 55.873 56.287 0.256 0.000 0.833 827 K CB 2.398 34.941 32.500 0.072 0.000 1.102 827 K HN 0.241 nan 8.250 nan 0.000 0.436 828 V N 3.392 123.463 119.914 0.262 0.000 2.427 828 V HA 0.322 4.442 4.120 -0.000 0.000 0.286 828 V C -0.201 175.935 176.094 0.071 0.000 1.034 828 V CA -0.665 61.763 62.300 0.213 0.000 0.893 828 V CB 1.460 33.554 31.823 0.451 0.000 0.982 828 V HN 0.696 nan 8.190 nan 0.000 0.452 829 E N 3.119 123.372 120.200 0.088 0.000 2.263 829 E HA 0.320 4.670 4.350 -0.000 0.000 0.268 829 E C -0.921 175.777 176.600 0.164 0.000 0.884 829 E CA -0.822 55.632 56.400 0.090 0.000 0.766 829 E CB 2.930 32.685 29.700 0.091 0.000 1.196 829 E HN 0.573 nan 8.360 nan 0.000 0.416 830 K N 1.975 122.415 120.400 0.066 0.000 2.326 830 K HA 0.224 4.544 4.320 -0.000 0.000 0.275 830 K C -0.306 176.173 176.600 -0.201 0.000 1.018 830 K CA -0.340 55.784 56.287 -0.271 0.000 0.962 830 K CB 0.794 33.100 32.500 -0.322 0.000 0.953 830 K HN 0.220 nan 8.250 nan 0.000 0.475 831 V N 3.839 123.604 119.914 -0.248 0.000 2.530 831 V HA 0.061 4.181 4.120 -0.000 0.000 0.282 831 V C 0.036 176.048 176.094 -0.137 0.000 1.048 831 V CA -0.455 61.757 62.300 -0.147 0.000 0.997 831 V CB 1.135 32.883 31.823 -0.126 0.000 0.987 831 V HN 0.805 nan 8.190 nan 0.000 0.477 832 D N 0.000 120.343 120.400 -0.095 0.000 6.856 832 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 832 D CA 0.000 53.951 54.000 -0.081 0.000 0.868 832 D CB 0.000 40.759 40.800 -0.068 0.000 0.688 832 D HN 0.000 nan 8.370 nan 0.000 0.683