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 1r0d_1_A DATA FIRST_RESID 773 DATA SEQUENCE DVRQEELGAV VDKEXAATSA AIEDAVRRIE DXXNQARHAS SGVKLEVNER DATA SEQUENCE ILNSCTDLXK AIRLLVTTST SLQKEIVESG RGAATQQEFY AKNSRWTEGL DATA SEQUENCE ISASKAVGWG ATQLVEAADK VVLHTGKYEE LIVCSHEIAA STAQLVAASK DATA SEQUENCE VKANKHSPHL SRLQECSRTV NERAANVVAS TKSGQEQIED RDT 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 773 D HA 0.000 nan 4.640 nan 0.000 0.175 773 D C 0.000 176.294 176.300 -0.009 0.000 2.045 773 D CA 0.000 53.997 54.000 -0.004 0.000 0.868 773 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 774 V N 4.469 124.373 119.914 -0.018 0.000 2.599 774 V HA 0.150 4.271 4.120 0.001 0.000 0.300 774 V C 1.042 177.126 176.094 -0.016 0.000 1.034 774 V CA 0.008 62.294 62.300 -0.023 0.000 1.115 774 V CB 0.409 32.207 31.823 -0.040 0.000 0.934 774 V HN 0.444 nan 8.190 nan 0.000 0.485 775 R N 3.724 124.216 120.500 -0.012 0.000 2.538 775 R HA -0.018 4.322 4.340 0.001 0.000 0.282 775 R C 1.420 177.718 176.300 -0.004 0.000 1.009 775 R CA 0.303 56.400 56.100 -0.005 0.000 1.063 775 R CB 0.189 30.488 30.300 -0.002 0.000 0.945 775 R HN 0.864 nan 8.270 nan 0.000 0.414 776 Q N 2.002 121.804 119.800 0.003 0.000 2.135 776 Q HA -0.237 4.104 4.340 0.001 0.000 0.204 776 Q C 1.051 177.064 176.000 0.021 0.000 0.981 776 Q CA 1.904 57.714 55.803 0.011 0.000 0.856 776 Q CB 0.117 28.863 28.738 0.013 0.000 0.902 776 Q HN 0.547 nan 8.270 nan 0.000 0.425 777 E N 0.172 120.384 120.200 0.020 0.000 2.418 777 E HA -0.142 4.209 4.350 0.001 0.000 0.197 777 E C 0.348 176.966 176.600 0.029 0.000 1.026 777 E CA 0.907 57.325 56.400 0.029 0.000 0.862 777 E CB 0.280 29.994 29.700 0.024 0.000 0.799 777 E HN 0.360 nan 8.360 nan 0.000 0.518 778 E N -1.072 119.134 120.200 0.011 0.000 2.548 778 E HA 0.205 4.555 4.350 0.001 0.000 0.206 778 E C 1.100 177.680 176.600 -0.033 0.000 1.005 778 E CA -0.127 56.271 56.400 -0.003 0.000 0.951 778 E CB 0.209 29.902 29.700 -0.010 0.000 1.035 778 E HN 0.213 nan 8.360 nan 0.000 0.470 779 L N -0.136 121.070 121.223 -0.029 0.000 2.079 779 L HA -0.142 4.198 4.340 0.001 0.000 0.210 779 L C 2.247 178.984 176.870 -0.220 0.000 1.081 779 L CA 1.573 56.360 54.840 -0.088 0.000 0.752 779 L CB -0.493 41.546 42.059 -0.034 0.000 0.896 779 L HN 0.372 nan 8.230 nan 0.000 0.433 780 G N -0.520 108.181 108.800 -0.164 0.000 2.459 780 G HA2 -0.291 3.669 3.960 0.001 0.000 0.217 780 G HA3 -0.291 3.669 3.960 0.001 0.000 0.217 780 G C 1.762 176.494 174.900 -0.280 0.000 1.183 780 G CA 0.862 45.738 45.100 -0.373 0.000 0.776 780 G HN 0.480 nan 8.290 nan 0.000 0.552 781 A N 0.005 122.758 122.820 -0.112 0.000 1.883 781 A HA 0.010 4.331 4.320 0.001 0.000 0.217 781 A C 2.623 180.135 177.584 -0.120 0.000 1.186 781 A CA 2.065 54.052 52.037 -0.083 0.000 0.624 781 A CB -0.752 18.225 19.000 -0.039 0.000 0.822 781 A HN 0.301 nan 8.150 nan 0.000 0.444 782 V N -0.905 118.927 119.914 -0.137 0.000 2.427 782 V HA -0.192 3.929 4.120 0.001 0.000 0.248 782 V C 2.483 178.466 176.094 -0.184 0.000 1.051 782 V CA 1.856 64.073 62.300 -0.137 0.000 1.048 782 V CB -0.479 31.273 31.823 -0.119 0.000 0.666 782 V HN 0.418 nan 8.190 nan 0.000 0.456 783 V N -0.038 119.710 119.914 -0.277 0.000 2.453 783 V HA -0.202 3.918 4.120 0.001 0.000 0.247 783 V C 2.216 178.166 176.094 -0.241 0.000 1.048 783 V CA 2.274 64.387 62.300 -0.312 0.000 1.049 783 V CB -0.341 31.186 31.823 -0.493 0.000 0.672 783 V HN 0.558 nan 8.190 nan 0.000 0.457 784 D N 0.005 120.268 120.400 -0.229 0.000 2.097 784 D HA -0.191 4.450 4.640 0.001 0.000 0.195 784 D C 2.141 178.387 176.300 -0.090 0.000 0.989 784 D CA 1.582 55.510 54.000 -0.120 0.000 0.827 784 D CB -0.199 40.558 40.800 -0.072 0.000 0.966 784 D HN 0.349 nan 8.370 nan 0.000 0.456 785 K N 0.816 121.160 120.400 -0.094 0.000 2.097 785 K HA -0.081 4.240 4.320 0.001 0.000 0.205 785 K C 0.895 177.445 176.600 -0.084 0.000 1.050 785 K CA 0.629 56.872 56.287 -0.073 0.000 0.938 785 K CB -0.076 32.384 32.500 -0.066 0.000 0.718 785 K HN -0.041 nan 8.250 nan 0.000 0.442 789 A N 0.011 122.802 122.820 -0.047 0.000 1.930 789 A HA 0.067 4.387 4.320 0.001 0.000 0.217 789 A C 2.092 179.650 177.584 -0.042 0.000 1.175 789 A CA 2.672 54.684 52.037 -0.041 0.000 0.627 789 A CB -1.086 17.883 19.000 -0.052 0.000 0.815 789 A HN 0.506 nan 8.150 nan 0.000 0.443 790 T N 0.041 114.558 114.554 -0.062 0.000 2.746 790 T HA -0.105 4.245 4.350 0.001 0.000 0.267 790 T C 2.250 176.931 174.700 -0.031 0.000 1.039 790 T CA 1.731 63.796 62.100 -0.058 0.000 1.142 790 T CB -0.272 68.548 68.868 -0.080 0.000 0.866 790 T HN 0.468 nan 8.240 nan 0.000 0.444 791 S N 1.183 116.866 115.700 -0.028 0.000 2.368 791 S HA 0.002 4.473 4.470 0.001 0.000 0.224 791 S C 2.554 177.149 174.600 -0.008 0.000 1.029 791 S CA 0.908 59.099 58.200 -0.015 0.000 0.988 791 S CB -0.467 62.725 63.200 -0.013 0.000 0.838 791 S HN 0.586 nan 8.310 nan 0.000 0.462 792 A N 1.465 124.280 122.820 -0.009 0.000 1.930 792 A HA 0.148 4.469 4.320 0.001 0.000 0.217 792 A C 2.323 179.909 177.584 0.004 0.000 1.175 792 A CA 1.602 53.638 52.037 -0.002 0.000 0.627 792 A CB -0.964 18.034 19.000 -0.003 0.000 0.815 792 A HN 0.505 nan 8.150 nan 0.000 0.443 793 A N -0.152 122.671 122.820 0.004 0.000 1.930 793 A HA -0.045 4.276 4.320 0.001 0.000 0.217 793 A C 2.082 179.676 177.584 0.017 0.000 1.175 793 A CA 1.459 53.506 52.037 0.016 0.000 0.627 793 A CB -0.543 18.469 19.000 0.021 0.000 0.815 793 A HN 0.495 nan 8.150 nan 0.000 0.443 794 I N -0.533 120.042 120.570 0.009 0.000 2.315 794 I HA -0.169 4.001 4.170 0.001 0.000 0.248 794 I C 2.362 178.485 176.117 0.010 0.000 1.117 794 I CA 1.000 62.306 61.300 0.010 0.000 1.404 794 I CB -0.233 37.770 38.000 0.004 0.000 1.071 794 I HN 0.229 nan 8.210 nan 0.000 0.419 795 E N 0.478 120.682 120.200 0.008 0.000 2.106 795 E HA -0.257 4.094 4.350 0.001 0.000 0.192 795 E C 1.658 178.264 176.600 0.011 0.000 0.984 795 E CA 1.326 57.731 56.400 0.008 0.000 0.806 795 E CB -0.398 29.305 29.700 0.006 0.000 0.750 795 E HN 0.438 nan 8.360 nan 0.000 0.458 796 D N 0.264 120.672 120.400 0.013 0.000 2.144 796 D HA -0.082 4.558 4.640 0.001 0.000 0.199 796 D C 1.786 178.097 176.300 0.018 0.000 0.984 796 D CA 1.394 55.404 54.000 0.016 0.000 0.834 796 D CB 0.035 40.847 40.800 0.019 0.000 0.955 796 D HN 0.130 nan 8.370 nan 0.000 0.465 797 A N -0.294 122.538 122.820 0.020 0.000 1.898 797 A HA -0.087 4.233 4.320 0.001 0.000 0.216 797 A C 2.467 180.061 177.584 0.017 0.000 1.181 797 A CA 1.377 53.426 52.037 0.021 0.000 0.620 797 A CB -0.776 18.237 19.000 0.023 0.000 0.819 797 A HN 0.191 nan 8.150 nan 0.000 0.442 798 V N 0.215 120.137 119.914 0.014 0.000 2.287 798 V HA -0.304 3.816 4.120 0.001 0.000 0.248 798 V C 2.647 178.748 176.094 0.012 0.000 1.053 798 V CA 2.374 64.680 62.300 0.011 0.000 1.027 798 V CB -0.858 30.970 31.823 0.009 0.000 0.646 798 V HN 0.544 nan 8.190 nan 0.000 0.447 799 R N -0.308 120.200 120.500 0.012 0.000 2.096 799 R HA -0.179 4.161 4.340 0.001 0.000 0.235 799 R C 2.477 178.786 176.300 0.015 0.000 1.127 799 R CA 1.623 57.731 56.100 0.013 0.000 0.968 799 R CB -0.356 29.952 30.300 0.013 0.000 0.861 799 R HN 0.358 nan 8.270 nan 0.000 0.440 800 R N 1.241 121.751 120.500 0.017 0.000 2.073 800 R HA -0.001 4.340 4.340 0.001 0.000 0.229 800 R C 1.945 178.257 176.300 0.020 0.000 1.120 800 R CA 1.280 57.392 56.100 0.020 0.000 0.967 800 R CB -0.330 29.983 30.300 0.023 0.000 0.862 800 R HN 0.147 nan 8.270 nan 0.000 0.436 801 I N 0.618 121.199 120.570 0.018 0.000 2.179 801 I HA -0.238 3.933 4.170 0.001 0.000 0.242 801 I C 1.980 178.105 176.117 0.013 0.000 1.088 801 I CA 1.665 62.975 61.300 0.017 0.000 1.357 801 I CB -0.333 37.677 38.000 0.016 0.000 1.051 801 I HN 0.308 nan 8.210 nan 0.000 0.409 802 E N 0.378 120.584 120.200 0.011 0.000 2.110 802 E HA -0.199 4.152 4.350 0.001 0.000 0.193 802 E C 0.831 177.437 176.600 0.009 0.000 0.988 802 E CA 0.702 57.107 56.400 0.008 0.000 0.804 802 E CB -0.142 29.563 29.700 0.008 0.000 0.745 802 E HN 0.433 nan 8.360 nan 0.000 0.458 807 Q N 0.975 120.788 119.800 0.022 0.000 2.172 807 Q HA 0.199 4.540 4.340 0.001 0.000 0.200 807 Q C 2.117 178.119 176.000 0.002 0.000 0.964 807 Q CA 1.528 57.377 55.803 0.076 0.000 0.855 807 Q CB 0.048 28.818 28.738 0.054 0.000 0.918 807 Q HN 0.422 nan 8.270 nan 0.000 0.444 808 A N 1.579 124.372 122.820 -0.046 0.000 1.908 808 A HA -0.219 4.102 4.320 0.001 0.000 0.218 808 A C 1.991 179.517 177.584 -0.096 0.000 1.181 808 A CA 1.477 53.480 52.037 -0.056 0.000 0.627 808 A CB -0.534 18.441 19.000 -0.043 0.000 0.818 808 A HN 0.221 nan 8.150 nan 0.000 0.445 809 R N -1.379 119.006 120.500 -0.192 0.000 2.397 809 R HA -0.147 4.194 4.340 0.001 0.000 0.213 809 R C 0.856 176.932 176.300 -0.373 0.000 1.102 809 R CA 1.241 57.168 56.100 -0.288 0.000 1.040 809 R CB -0.222 29.855 30.300 -0.372 0.000 0.844 809 R HN 0.691 nan 8.270 nan 0.000 0.478 810 H N -2.727 116.331 119.070 -0.020 0.000 3.241 810 H HA 0.264 4.820 4.556 0.001 0.000 0.260 810 H C 1.031 176.340 175.328 -0.032 0.000 1.084 810 H CA 0.612 56.647 56.048 -0.022 0.000 1.203 810 H CB 1.003 30.753 29.762 -0.021 0.000 1.524 810 H HN 0.279 nan 8.280 nan 0.000 0.521 811 A N 0.876 123.723 122.820 0.045 0.000 2.063 811 A HA 0.203 4.524 4.320 0.001 0.000 0.211 811 A C 1.266 178.843 177.584 -0.013 0.000 1.177 811 A CA 0.812 52.847 52.037 -0.005 0.000 0.759 811 A CB 0.329 19.293 19.000 -0.059 0.000 0.857 811 A HN 0.322 nan 8.150 nan 0.000 0.468 812 S N -1.604 114.087 115.700 -0.014 0.000 2.840 812 S HA 0.794 5.264 4.470 0.001 0.000 0.307 812 S C -0.430 174.162 174.600 -0.013 0.000 1.180 812 S CA 0.291 58.484 58.200 -0.011 0.000 0.846 812 S CB 1.395 64.590 63.200 -0.009 0.000 1.233 812 S HN 1.325 nan 8.310 nan 0.000 0.548 813 S N -1.481 114.215 115.700 -0.008 0.000 2.636 813 S HA 0.841 5.311 4.470 0.001 0.000 0.266 813 S C 0.405 175.003 174.600 -0.004 0.000 1.147 813 S CA -0.185 58.009 58.200 -0.010 0.000 0.815 813 S CB 0.288 63.484 63.200 -0.006 0.000 1.119 813 S HN 2.721 nan 8.310 nan 0.000 0.470 814 G N 0.268 109.065 108.800 -0.006 0.000 2.525 814 G HA2 -0.163 3.798 3.960 0.001 0.000 0.248 814 G HA3 -0.163 3.798 3.960 0.001 0.000 0.248 814 G C 0.783 175.682 174.900 -0.002 0.000 1.238 814 G CA 0.603 45.701 45.100 -0.003 0.000 0.926 814 G HN 1.905 nan 8.290 nan 0.000 0.574 815 V N 1.437 121.351 119.914 0.000 0.000 2.407 815 V HA -0.110 4.011 4.120 0.001 0.000 0.248 815 V C 2.816 178.913 176.094 0.005 0.000 1.055 815 V CA 3.385 65.684 62.300 -0.001 0.000 1.049 815 V CB -0.588 31.234 31.823 -0.002 0.000 0.662 815 V HN 0.872 nan 8.190 nan 0.000 0.455 816 K N -0.524 119.886 120.400 0.015 0.000 2.009 816 K HA -0.231 4.090 4.320 0.001 0.000 0.210 816 K C 2.181 178.798 176.600 0.029 0.000 1.049 816 K CA 2.309 58.617 56.287 0.035 0.000 0.929 816 K CB -0.405 32.119 32.500 0.039 0.000 0.714 816 K HN 0.462 nan 8.250 nan 0.000 0.440 817 L N 1.834 123.063 121.223 0.010 0.000 2.042 817 L HA -0.173 4.168 4.340 0.001 0.000 0.210 817 L C 2.237 179.105 176.870 -0.004 0.000 1.076 817 L CA 2.097 56.935 54.840 -0.002 0.000 0.749 817 L CB -0.686 41.362 42.059 -0.019 0.000 0.893 817 L HN 0.297 nan 8.230 nan 0.000 0.432 818 E N -0.476 119.721 120.200 -0.006 0.000 2.051 818 E HA -0.185 4.165 4.350 0.001 0.000 0.192 818 E C 2.189 178.784 176.600 -0.008 0.000 0.991 818 E CA 2.137 58.531 56.400 -0.010 0.000 0.799 818 E CB -0.479 29.214 29.700 -0.011 0.000 0.748 818 E HN 0.485 nan 8.360 nan 0.000 0.449 819 V N -0.447 119.463 119.914 -0.007 0.000 2.427 819 V HA -0.158 3.962 4.120 0.001 0.000 0.248 819 V C 1.780 177.877 176.094 0.005 0.000 1.051 819 V CA 1.977 64.267 62.300 -0.018 0.000 1.048 819 V CB -0.740 31.057 31.823 -0.043 0.000 0.666 819 V HN 0.118 nan 8.190 nan 0.000 0.456 820 N N 0.722 119.443 118.700 0.035 0.000 2.166 820 N HA -0.121 4.620 4.740 0.001 0.000 0.186 820 N C 1.874 177.402 175.510 0.030 0.000 1.019 820 N CA 1.683 54.770 53.050 0.062 0.000 0.856 820 N CB -0.386 38.142 38.487 0.068 0.000 0.993 820 N HN 0.594 nan 8.380 nan 0.000 0.426 821 E N 0.801 121.006 120.200 0.009 0.000 2.110 821 E HA -0.094 4.256 4.350 0.001 0.000 0.193 821 E C 1.965 178.564 176.600 -0.001 0.000 0.988 821 E CA 0.658 57.057 56.400 -0.002 0.000 0.804 821 E CB -0.073 29.619 29.700 -0.012 0.000 0.745 821 E HN 0.421 nan 8.360 nan 0.000 0.458 822 R N 0.193 120.690 120.500 -0.004 0.000 2.075 822 R HA 0.005 4.345 4.340 0.001 0.000 0.232 822 R C 2.565 178.863 176.300 -0.004 0.000 1.126 822 R CA 0.844 56.939 56.100 -0.008 0.000 0.963 822 R CB -0.272 30.017 30.300 -0.017 0.000 0.858 822 R HN 0.159 nan 8.270 nan 0.000 0.435 823 I N 0.939 121.512 120.570 0.004 0.000 2.179 823 I HA -0.284 3.887 4.170 0.001 0.000 0.242 823 I C 2.198 178.327 176.117 0.021 0.000 1.088 823 I CA 1.279 62.588 61.300 0.015 0.000 1.357 823 I CB -0.219 37.811 38.000 0.049 0.000 1.051 823 I HN 0.131 nan 8.210 nan 0.000 0.409 824 L N 0.339 121.576 121.223 0.023 0.000 2.079 824 L HA -0.233 4.107 4.340 0.001 0.000 0.210 824 L C 2.256 179.132 176.870 0.010 0.000 1.081 824 L CA 1.298 56.149 54.840 0.018 0.000 0.752 824 L CB -0.704 41.364 42.059 0.015 0.000 0.896 824 L HN 0.368 nan 8.230 nan 0.000 0.433 825 N N -0.431 118.272 118.700 0.004 0.000 2.270 825 N HA -0.124 4.617 4.740 0.001 0.000 0.181 825 N C 2.090 177.600 175.510 -0.000 0.000 1.016 825 N CA 1.572 54.623 53.050 0.001 0.000 0.870 825 N CB 0.046 38.531 38.487 -0.003 0.000 0.979 825 N HN 0.387 nan 8.380 nan 0.000 0.431 826 S N 0.185 115.884 115.700 -0.001 0.000 2.383 826 S HA -0.085 4.385 4.470 0.001 0.000 0.227 826 S C 2.461 177.059 174.600 -0.002 0.000 1.026 826 S CA 0.702 58.899 58.200 -0.004 0.000 0.981 826 S CB -0.716 62.479 63.200 -0.009 0.000 0.818 826 S HN 0.310 nan 8.310 nan 0.000 0.472 827 C N 1.839 121.140 119.300 0.003 0.000 2.425 827 C HA -0.013 4.448 4.460 0.001 0.000 0.277 827 C C 3.102 178.095 174.990 0.006 0.000 1.280 827 C CA 1.315 60.336 59.018 0.005 0.000 1.744 827 C CB -1.759 25.988 27.740 0.012 0.000 1.989 827 C HN 0.686 nan 8.230 nan 0.000 0.491 828 T N 0.544 115.101 114.554 0.006 0.000 2.777 828 T HA -0.130 4.221 4.350 0.001 0.000 0.266 828 T C 1.295 175.997 174.700 0.004 0.000 1.040 828 T CA 1.534 63.637 62.100 0.005 0.000 1.141 828 T CB -0.357 68.514 68.868 0.005 0.000 0.868 828 T HN 0.498 nan 8.240 nan 0.000 0.444 829 D N 0.721 121.122 120.400 0.002 0.000 2.178 829 D HA 0.031 4.672 4.640 0.001 0.000 0.202 829 D C 1.042 177.343 176.300 0.002 0.000 0.974 829 D CA 0.238 54.238 54.000 0.001 0.000 0.841 829 D CB -0.469 40.331 40.800 -0.001 0.000 0.953 829 D HN 0.250 nan 8.370 nan 0.000 0.478 833 A N 1.581 124.403 122.820 0.004 0.000 1.930 833 A HA -0.007 4.314 4.320 0.001 0.000 0.217 833 A C 1.970 179.557 177.584 0.006 0.000 1.175 833 A CA 1.203 53.243 52.037 0.004 0.000 0.627 833 A CB -0.499 18.505 19.000 0.005 0.000 0.815 833 A HN 0.218 nan 8.150 nan 0.000 0.443 834 I N -0.982 119.592 120.570 0.007 0.000 2.353 834 I HA -0.210 3.961 4.170 0.001 0.000 0.248 834 I C 2.625 178.744 176.117 0.004 0.000 1.119 834 I CA 1.375 62.679 61.300 0.007 0.000 1.417 834 I CB -0.264 37.741 38.000 0.008 0.000 1.078 834 I HN 0.406 nan 8.210 nan 0.000 0.421 835 R N 1.098 121.601 120.500 0.004 0.000 2.096 835 R HA -0.239 4.102 4.340 0.001 0.000 0.240 835 R C 2.315 178.617 176.300 0.002 0.000 1.139 835 R CA 1.780 57.881 56.100 0.002 0.000 0.952 835 R CB -0.339 29.962 30.300 0.003 0.000 0.854 835 R HN 0.201 nan 8.270 nan 0.000 0.436 836 L N 0.975 122.200 121.223 0.003 0.000 2.093 836 L HA -0.074 4.266 4.340 0.001 0.000 0.208 836 L C 2.244 179.117 176.870 0.006 0.000 1.085 836 L CA 1.421 56.263 54.840 0.003 0.000 0.755 836 L CB -0.486 41.574 42.059 0.001 0.000 0.904 836 L HN 0.367 nan 8.230 nan 0.000 0.435 837 L N -1.772 119.455 121.223 0.007 0.000 2.046 837 L HA -0.192 4.148 4.340 0.001 0.000 0.208 837 L C 2.263 179.139 176.870 0.011 0.000 1.077 837 L CA 1.335 56.182 54.840 0.011 0.000 0.747 837 L CB -0.193 41.873 42.059 0.012 0.000 0.896 837 L HN 0.064 nan 8.230 nan 0.000 0.432 838 V N -0.485 119.431 119.914 0.004 0.000 2.358 838 V HA -0.270 3.850 4.120 0.001 0.000 0.246 838 V C 2.536 178.632 176.094 0.004 0.000 1.047 838 V CA 2.266 64.565 62.300 -0.002 0.000 1.035 838 V CB -0.807 31.009 31.823 -0.011 0.000 0.658 838 V HN 0.523 nan 8.190 nan 0.000 0.452 839 T N -0.354 114.203 114.554 0.006 0.000 2.746 839 T HA -0.189 4.161 4.350 0.001 0.000 0.267 839 T C 1.950 176.663 174.700 0.021 0.000 1.039 839 T CA 2.132 64.239 62.100 0.011 0.000 1.142 839 T CB -0.345 68.527 68.868 0.007 0.000 0.866 839 T HN 0.547 nan 8.240 nan 0.000 0.444 840 T N 1.174 115.741 114.554 0.022 0.000 2.867 840 T HA -0.067 4.283 4.350 0.001 0.000 0.268 840 T C 2.285 177.015 174.700 0.049 0.000 1.057 840 T CA 1.247 63.367 62.100 0.033 0.000 1.136 840 T CB -0.349 68.536 68.868 0.029 0.000 0.874 840 T HN 0.344 nan 8.240 nan 0.000 0.466 841 S N 0.661 116.385 115.700 0.040 0.000 2.368 841 S HA -0.140 4.331 4.470 0.001 0.000 0.225 841 S C 2.210 176.846 174.600 0.060 0.000 1.030 841 S CA 1.769 59.998 58.200 0.049 0.000 0.999 841 S CB -0.672 62.541 63.200 0.023 0.000 0.844 841 S HN 0.532 nan 8.310 nan 0.000 0.459 842 T N 1.273 115.852 114.554 0.042 0.000 2.777 842 T HA -0.023 4.327 4.350 0.001 0.000 0.266 842 T C 2.108 176.854 174.700 0.077 0.000 1.040 842 T CA 1.508 63.638 62.100 0.050 0.000 1.141 842 T CB -0.494 68.390 68.868 0.028 0.000 0.868 842 T HN 0.384 nan 8.240 nan 0.000 0.444 843 S N 1.358 117.098 115.700 0.067 0.000 2.368 843 S HA -0.042 4.429 4.470 0.001 0.000 0.225 843 S C 1.941 176.599 174.600 0.096 0.000 1.030 843 S CA 0.765 59.008 58.200 0.072 0.000 0.999 843 S CB -0.468 62.769 63.200 0.060 0.000 0.844 843 S HN 0.306 nan 8.310 nan 0.000 0.459 844 L N 1.786 123.076 121.223 0.111 0.000 2.093 844 L HA -0.089 4.251 4.340 0.001 0.000 0.208 844 L C 2.147 179.131 176.870 0.191 0.000 1.085 844 L CA 1.718 56.641 54.840 0.138 0.000 0.755 844 L CB -0.718 41.426 42.059 0.141 0.000 0.904 844 L HN 0.253 nan 8.230 nan 0.000 0.435 845 Q N -0.490 119.447 119.800 0.228 0.000 2.050 845 Q HA -0.220 4.121 4.340 0.001 0.000 0.202 845 Q C 2.200 178.378 176.000 0.298 0.000 0.980 845 Q CA 1.947 57.972 55.803 0.370 0.000 0.840 845 Q CB -0.150 28.747 28.738 0.266 0.000 0.898 845 Q HN 0.504 nan 8.270 nan 0.000 0.424 846 K N 0.370 120.879 120.400 0.182 0.000 2.147 846 K HA -0.156 4.164 4.320 0.001 0.000 0.205 846 K C 2.045 178.662 176.600 0.028 0.000 1.049 846 K CA 0.891 57.243 56.287 0.108 0.000 0.936 846 K CB 0.045 32.599 32.500 0.089 0.000 0.722 846 K HN 0.152 nan 8.250 nan 0.000 0.446 847 E N 1.443 121.668 120.200 0.041 0.000 2.112 847 E HA -0.112 4.238 4.350 0.001 0.000 0.190 847 E C 1.871 178.429 176.600 -0.069 0.000 0.979 847 E CA 0.773 57.167 56.400 -0.009 0.000 0.814 847 E CB 0.066 29.782 29.700 0.027 0.000 0.762 847 E HN 0.284 nan 8.360 nan 0.000 0.460 848 I N 0.462 121.014 120.570 -0.030 0.000 2.226 848 I HA -0.251 3.920 4.170 0.001 0.000 0.245 848 I C 2.517 178.389 176.117 -0.408 0.000 1.100 848 I CA 0.673 61.897 61.300 -0.127 0.000 1.374 848 I CB -0.183 37.794 38.000 -0.037 0.000 1.057 848 I HN -0.026 nan 8.210 nan 0.000 0.413 849 V N 0.488 120.166 119.914 -0.394 0.000 2.307 849 V HA -0.218 3.903 4.120 0.001 0.000 0.245 849 V C 2.508 178.183 176.094 -0.698 0.000 1.045 849 V CA 1.684 63.473 62.300 -0.851 0.000 1.024 849 V CB -0.559 30.997 31.823 -0.444 0.000 0.651 849 V HN 0.371 nan 8.190 nan 0.000 0.449 850 E N -0.132 119.859 120.200 -0.347 0.000 2.118 850 E HA -0.199 4.152 4.350 0.001 0.000 0.195 850 E C 2.455 178.902 176.600 -0.255 0.000 0.992 850 E CA 1.676 57.930 56.400 -0.242 0.000 0.804 850 E CB -0.440 29.180 29.700 -0.133 0.000 0.741 850 E HN 0.530 nan 8.360 nan 0.000 0.458 851 S N -0.729 114.809 115.700 -0.271 0.000 2.436 851 S HA -0.016 4.455 4.470 0.001 0.000 0.228 851 S C 1.764 176.212 174.600 -0.254 0.000 1.014 851 S CA 1.187 59.251 58.200 -0.226 0.000 0.950 851 S CB 0.031 63.118 63.200 -0.188 0.000 0.784 851 S HN 0.331 nan 8.310 nan 0.000 0.504 852 G N 1.020 109.567 108.800 -0.422 0.000 2.939 852 G HA2 0.082 4.042 3.960 0.001 0.000 0.216 852 G HA3 0.082 4.042 3.960 0.001 0.000 0.216 852 G C 1.350 176.101 174.900 -0.247 0.000 1.125 852 G CA 0.036 44.946 45.100 -0.317 0.000 0.766 852 G HN 0.605 nan 8.290 nan 0.000 0.541 853 R N 0.301 120.538 120.500 -0.438 0.000 2.148 853 R HA 0.273 4.614 4.340 0.001 0.000 0.223 853 R C 1.848 178.131 176.300 -0.029 0.000 1.088 853 R CA 1.046 57.071 56.100 -0.126 0.000 0.985 853 R CB -0.606 29.583 30.300 -0.185 0.000 0.880 853 R HN 0.309 nan 8.270 nan 0.000 0.451 854 G N 1.027 109.783 108.800 -0.073 0.000 2.634 854 G HA2 -0.488 3.473 3.960 0.001 0.000 0.318 854 G HA3 -0.488 3.473 3.960 0.001 0.000 0.318 854 G C 1.007 175.893 174.900 -0.023 0.000 1.207 854 G CA 1.158 46.234 45.100 -0.040 0.000 0.987 854 G HN 0.644 nan 8.290 nan 0.000 0.547 855 A N 0.692 123.510 122.820 -0.004 0.000 2.218 855 A HA 0.719 5.039 4.320 0.001 0.000 0.209 855 A C 1.620 179.213 177.584 0.014 0.000 1.168 855 A CA 1.732 53.770 52.037 0.001 0.000 0.804 855 A CB -0.565 18.438 19.000 0.004 0.000 0.834 855 A HN 2.238 nan 8.150 nan 0.000 0.482 856 A N 0.191 123.028 122.820 0.028 0.000 2.313 856 A HA 0.537 4.858 4.320 0.001 0.000 0.261 856 A C 0.911 178.523 177.584 0.046 0.000 1.090 856 A CA 0.356 52.422 52.037 0.050 0.000 0.807 856 A CB -0.163 18.889 19.000 0.087 0.000 1.055 856 A HN 0.652 nan 8.150 nan 0.000 0.492 857 T N -1.169 113.422 114.554 0.062 0.000 2.824 857 T HA 0.283 4.634 4.350 0.001 0.000 0.277 857 T C 0.897 175.654 174.700 0.094 0.000 0.975 857 T CA 0.000 62.138 62.100 0.064 0.000 0.966 857 T CB 0.578 69.488 68.868 0.070 0.000 1.054 857 T HN 0.633 nan 8.240 nan 0.000 0.533 858 Q N -0.226 119.632 119.800 0.096 0.000 2.061 858 Q HA -0.225 4.116 4.340 0.001 0.000 0.204 858 Q C 2.475 178.633 176.000 0.262 0.000 0.984 858 Q CA 1.833 57.709 55.803 0.120 0.000 0.846 858 Q CB -0.274 28.574 28.738 0.183 0.000 0.902 858 Q HN 0.869 nan 8.270 nan 0.000 0.421 859 Q N 1.116 121.075 119.800 0.266 0.000 2.077 859 Q HA -0.259 4.081 4.340 0.001 0.000 0.206 859 Q C 1.648 177.779 176.000 0.219 0.000 0.989 859 Q CA 1.843 57.804 55.803 0.264 0.000 0.853 859 Q CB 0.039 28.868 28.738 0.152 0.000 0.907 859 Q HN 0.433 nan 8.270 nan 0.000 0.418 860 E N -0.430 119.865 120.200 0.158 0.000 2.072 860 E HA -0.178 4.173 4.350 0.001 0.000 0.191 860 E C 1.758 178.426 176.600 0.114 0.000 0.985 860 E CA 1.094 57.563 56.400 0.116 0.000 0.801 860 E CB -0.255 29.501 29.700 0.094 0.000 0.750 860 E HN 0.381 nan 8.360 nan 0.000 0.452 861 F N 0.537 120.491 119.950 0.006 0.000 2.134 861 F HA -0.237 4.290 4.527 0.001 0.000 0.299 861 F C 1.821 177.638 175.800 0.028 0.000 1.097 861 F CA 1.408 59.379 58.000 -0.049 0.000 1.264 861 F CB -0.226 38.671 39.000 -0.171 0.000 1.001 861 F HN -0.028 nan 8.300 nan 0.000 0.479 862 Y N 0.204 120.591 120.300 0.144 0.000 2.181 862 Y HA -0.105 4.446 4.550 0.001 0.000 0.288 862 Y C 2.616 178.511 175.900 -0.008 0.000 1.146 862 Y CA 1.181 59.340 58.100 0.098 0.000 1.164 862 Y CB -1.398 37.149 38.460 0.145 0.000 0.982 862 Y HN 0.146 nan 8.280 nan 0.000 0.515 863 A N 0.110 123.025 122.820 0.158 0.000 1.877 863 A HA -0.250 4.071 4.320 0.001 0.000 0.216 863 A C 2.229 179.816 177.584 0.004 0.000 1.186 863 A CA 1.994 54.074 52.037 0.072 0.000 0.620 863 A CB -0.681 18.357 19.000 0.064 0.000 0.822 863 A HN 0.415 nan 8.150 nan 0.000 0.443 864 K N -0.397 119.968 120.400 -0.059 0.000 2.211 864 K HA -0.070 4.251 4.320 0.001 0.000 0.203 864 K C -0.023 176.486 176.600 -0.150 0.000 1.050 864 K CA 1.212 57.434 56.287 -0.108 0.000 0.945 864 K CB -0.059 32.359 32.500 -0.137 0.000 0.732 864 K HN 0.445 nan 8.250 nan 0.000 0.451 865 N N 0.878 119.456 118.700 -0.202 0.000 2.699 865 N HA 0.000 4.741 4.740 0.001 0.000 0.317 865 N C 0.360 175.915 175.510 0.076 0.000 1.661 865 N CA 0.127 53.103 53.050 -0.123 0.000 0.979 865 N CB 1.399 39.694 38.487 -0.320 0.000 1.329 865 N HN 0.186 nan 8.380 nan 0.000 0.497 866 S N 0.319 116.047 115.700 0.046 0.000 2.383 866 S HA -0.232 4.238 4.470 0.001 0.000 0.229 866 S C 1.947 176.591 174.600 0.074 0.000 1.030 866 S CA 0.719 58.957 58.200 0.063 0.000 1.002 866 S CB -0.012 63.206 63.200 0.030 0.000 0.829 866 S HN 0.402 nan 8.310 nan 0.000 0.467 867 R N -0.124 120.426 120.500 0.083 0.000 2.070 867 R HA -0.140 4.201 4.340 0.001 0.000 0.233 867 R C 2.199 178.585 176.300 0.144 0.000 1.137 867 R CA 1.827 57.979 56.100 0.088 0.000 0.945 867 R CB -0.665 29.683 30.300 0.080 0.000 0.845 867 R HN 0.618 nan 8.270 nan 0.000 0.430 868 W N 1.347 122.644 121.300 -0.005 0.000 2.335 868 W HA -0.173 4.488 4.660 0.001 0.000 0.311 868 W C 1.919 178.466 176.519 0.045 0.000 1.213 868 W CA 2.285 59.642 57.345 0.021 0.000 1.274 868 W CB -0.728 28.748 29.460 0.026 0.000 1.148 868 W HN 0.036 nan 8.180 nan 0.000 0.498 869 T N 0.689 115.289 114.554 0.076 0.000 2.720 869 T HA -0.243 4.108 4.350 0.001 0.000 0.268 869 T C 1.453 176.040 174.700 -0.189 0.000 1.037 869 T CA 1.967 63.978 62.100 -0.147 0.000 1.144 869 T CB -0.395 68.503 68.868 0.050 0.000 0.864 869 T HN 0.323 nan 8.240 nan 0.000 0.444 870 E N 0.553 120.700 120.200 -0.087 0.000 2.110 870 E HA -0.060 4.290 4.350 0.001 0.000 0.193 870 E C 2.599 179.130 176.600 -0.116 0.000 0.988 870 E CA 0.844 57.190 56.400 -0.090 0.000 0.804 870 E CB -0.383 29.293 29.700 -0.039 0.000 0.745 870 E HN 0.554 nan 8.360 nan 0.000 0.458 871 G N 1.373 110.108 108.800 -0.109 0.000 2.422 871 G HA2 -0.236 3.725 3.960 0.001 0.000 0.218 871 G HA3 -0.236 3.725 3.960 0.001 0.000 0.218 871 G C 1.584 176.376 174.900 -0.180 0.000 1.146 871 G CA 0.474 45.509 45.100 -0.108 0.000 0.769 871 G HN 0.079 nan 8.290 nan 0.000 0.547 872 L N -0.063 120.977 121.223 -0.304 0.000 2.017 872 L HA -0.034 4.306 4.340 0.001 0.000 0.208 872 L C 2.871 179.594 176.870 -0.244 0.000 1.073 872 L CA 0.817 55.461 54.840 -0.327 0.000 0.745 872 L CB -0.440 41.315 42.059 -0.506 0.000 0.894 872 L HN 0.183 nan 8.230 nan 0.000 0.432 873 I N -0.729 119.699 120.570 -0.237 0.000 2.163 873 I HA -0.329 3.842 4.170 0.001 0.000 0.243 873 I C 2.895 178.887 176.117 -0.207 0.000 1.085 873 I CA 1.551 62.724 61.300 -0.212 0.000 1.347 873 I CB -0.295 37.592 38.000 -0.188 0.000 1.044 873 I HN 0.227 nan 8.210 nan 0.000 0.408 874 S N 0.384 115.979 115.700 -0.175 0.000 2.355 874 S HA -0.160 4.311 4.470 0.001 0.000 0.222 874 S C 2.202 176.700 174.600 -0.171 0.000 1.031 874 S CA 1.385 59.486 58.200 -0.165 0.000 0.993 874 S CB -0.233 62.906 63.200 -0.101 0.000 0.859 874 S HN 0.455 nan 8.310 nan 0.000 0.453 875 A N 0.438 123.174 122.820 -0.141 0.000 1.898 875 A HA -0.015 4.305 4.320 0.001 0.000 0.216 875 A C 2.425 179.925 177.584 -0.141 0.000 1.181 875 A CA 2.042 54.011 52.037 -0.114 0.000 0.620 875 A CB -1.368 17.579 19.000 -0.087 0.000 0.819 875 A HN 0.601 nan 8.150 nan 0.000 0.442 876 S N -0.541 115.057 115.700 -0.170 0.000 2.368 876 S HA -0.202 4.268 4.470 0.001 0.000 0.225 876 S C 2.160 176.615 174.600 -0.242 0.000 1.030 876 S CA 2.047 60.143 58.200 -0.174 0.000 0.999 876 S CB -0.291 62.805 63.200 -0.173 0.000 0.844 876 S HN 0.454 nan 8.310 nan 0.000 0.459 877 K N 1.719 121.911 120.400 -0.346 0.000 2.063 877 K HA 0.082 4.402 4.320 0.001 0.000 0.208 877 K C 1.991 178.173 176.600 -0.697 0.000 1.048 877 K CA 1.716 57.637 56.287 -0.610 0.000 0.928 877 K CB -1.056 30.994 32.500 -0.749 0.000 0.713 877 K HN 0.362 nan 8.250 nan 0.000 0.442 878 A N -0.188 122.392 122.820 -0.400 0.000 1.930 878 A HA -0.077 4.244 4.320 0.001 0.000 0.217 878 A C 2.313 179.881 177.584 -0.027 0.000 1.175 878 A CA 1.687 53.643 52.037 -0.135 0.000 0.627 878 A CB -0.595 18.386 19.000 -0.031 0.000 0.815 878 A HN 0.123 nan 8.150 nan 0.000 0.443 879 V N -0.134 119.735 119.914 -0.074 0.000 2.358 879 V HA -0.155 3.966 4.120 0.001 0.000 0.246 879 V C 2.831 178.923 176.094 -0.004 0.000 1.047 879 V CA 1.867 64.153 62.300 -0.023 0.000 1.035 879 V CB -1.442 30.358 31.823 -0.040 0.000 0.658 879 V HN 0.593 nan 8.190 nan 0.000 0.452 880 G N -0.868 107.892 108.800 -0.068 0.000 2.446 880 G HA2 -0.258 3.702 3.960 0.001 0.000 0.217 880 G HA3 -0.258 3.702 3.960 0.001 0.000 0.217 880 G C 1.295 176.267 174.900 0.120 0.000 1.168 880 G CA 0.906 45.991 45.100 -0.025 0.000 0.771 880 G HN 0.492 nan 8.290 nan 0.000 0.551 881 W N 1.251 122.546 121.300 -0.009 0.000 2.358 881 W HA 0.043 4.704 4.660 0.001 0.000 0.303 881 W C 2.726 179.243 176.519 -0.003 0.000 1.208 881 W CA 0.649 57.990 57.345 -0.007 0.000 1.274 881 W CB -1.246 28.209 29.460 -0.007 0.000 1.138 881 W HN 0.253 nan 8.180 nan 0.000 0.515 882 G N 0.246 109.181 108.800 0.224 0.000 2.442 882 G HA2 -0.160 3.801 3.960 0.001 0.000 0.219 882 G HA3 -0.160 3.801 3.960 0.001 0.000 0.219 882 G C 1.791 176.746 174.900 0.091 0.000 1.141 882 G CA 1.847 47.025 45.100 0.131 0.000 0.763 882 G HN 0.262 nan 8.290 nan 0.000 0.554 883 A N 0.287 123.157 122.820 0.083 0.000 1.877 883 A HA -0.017 4.304 4.320 0.001 0.000 0.216 883 A C 2.534 180.156 177.584 0.063 0.000 1.186 883 A CA 2.448 54.521 52.037 0.059 0.000 0.620 883 A CB -1.000 18.028 19.000 0.046 0.000 0.822 883 A HN 0.286 nan 8.150 nan 0.000 0.443 884 T N -0.072 114.535 114.554 0.088 0.000 2.746 884 T HA -0.182 4.168 4.350 0.001 0.000 0.267 884 T C 2.079 176.807 174.700 0.047 0.000 1.039 884 T CA 1.727 63.870 62.100 0.071 0.000 1.142 884 T CB -0.254 68.672 68.868 0.098 0.000 0.866 884 T HN 0.589 nan 8.240 nan 0.000 0.444 885 Q N 0.162 119.993 119.800 0.053 0.000 2.050 885 Q HA -0.013 4.328 4.340 0.001 0.000 0.202 885 Q C 2.388 178.402 176.000 0.024 0.000 0.980 885 Q CA 1.132 56.951 55.803 0.028 0.000 0.840 885 Q CB -0.336 28.424 28.738 0.036 0.000 0.898 885 Q HN 0.444 nan 8.270 nan 0.000 0.424 886 L N 0.176 121.418 121.223 0.032 0.000 2.046 886 L HA -0.190 4.150 4.340 0.001 0.000 0.208 886 L C 2.181 179.064 176.870 0.022 0.000 1.077 886 L CA 0.875 55.729 54.840 0.024 0.000 0.747 886 L CB -0.138 41.935 42.059 0.023 0.000 0.896 886 L HN 0.067 nan 8.230 nan 0.000 0.432 887 V N 0.097 120.026 119.914 0.025 0.000 2.295 887 V HA -0.305 3.816 4.120 0.001 0.000 0.246 887 V C 2.515 178.622 176.094 0.022 0.000 1.049 887 V CA 2.081 64.396 62.300 0.024 0.000 1.024 887 V CB -0.545 31.294 31.823 0.026 0.000 0.648 887 V HN 0.554 nan 8.190 nan 0.000 0.447 888 E N 0.794 121.004 120.200 0.016 0.000 2.077 888 E HA -0.186 4.165 4.350 0.001 0.000 0.193 888 E C 2.092 178.696 176.600 0.006 0.000 0.989 888 E CA 1.761 58.166 56.400 0.008 0.000 0.800 888 E CB -0.486 29.210 29.700 -0.007 0.000 0.746 888 E HN 0.510 nan 8.360 nan 0.000 0.452 889 A N 0.836 123.659 122.820 0.005 0.000 1.902 889 A HA -0.019 4.302 4.320 0.001 0.000 0.217 889 A C 2.472 180.058 177.584 0.003 0.000 1.181 889 A CA 2.077 54.114 52.037 0.000 0.000 0.623 889 A CB -1.104 17.899 19.000 0.006 0.000 0.818 889 A HN 0.411 nan 8.150 nan 0.000 0.443 890 A N -0.080 122.749 122.820 0.016 0.000 1.877 890 A HA -0.244 4.077 4.320 0.001 0.000 0.216 890 A C 1.986 179.582 177.584 0.021 0.000 1.186 890 A CA 1.969 54.019 52.037 0.023 0.000 0.620 890 A CB -0.677 18.340 19.000 0.028 0.000 0.822 890 A HN 0.610 nan 8.150 nan 0.000 0.443 891 D N -0.483 119.937 120.400 0.034 0.000 2.104 891 D HA -0.189 4.452 4.640 0.001 0.000 0.194 891 D C 1.638 178.006 176.300 0.113 0.000 0.994 891 D CA 1.348 55.388 54.000 0.067 0.000 0.830 891 D CB -0.080 40.767 40.800 0.079 0.000 0.959 891 D HN 0.160 nan 8.370 nan 0.000 0.452 892 K N 0.659 121.105 120.400 0.077 0.000 2.057 892 K HA -0.083 4.237 4.320 0.001 0.000 0.207 892 K C 2.113 178.727 176.600 0.023 0.000 1.049 892 K CA 0.383 56.720 56.287 0.083 0.000 0.931 892 K CB -0.967 31.534 32.500 0.001 0.000 0.714 892 K HN 0.165 nan 8.250 nan 0.000 0.440 893 V N 0.711 120.582 119.914 -0.072 0.000 2.488 893 V HA -0.128 3.992 4.120 0.001 0.000 0.246 893 V C 2.135 178.121 176.094 -0.180 0.000 1.046 893 V CA 1.083 63.251 62.300 -0.220 0.000 1.053 893 V CB 0.112 31.687 31.823 -0.414 0.000 0.679 893 V HN -0.021 nan 8.190 nan 0.000 0.458 894 V N -0.046 119.820 119.914 -0.080 0.000 2.379 894 V HA -0.095 4.025 4.120 0.001 0.000 0.245 894 V C 2.107 178.153 176.094 -0.080 0.000 1.044 894 V CA 2.108 64.381 62.300 -0.045 0.000 1.036 894 V CB -0.301 31.520 31.823 -0.003 0.000 0.664 894 V HN 0.478 nan 8.190 nan 0.000 0.453 895 L N -1.942 119.210 121.223 -0.118 0.000 2.616 895 L HA 0.270 4.610 4.340 0.001 0.000 0.229 895 L C 1.251 177.760 176.870 -0.601 0.000 1.110 895 L CA 0.137 54.791 54.840 -0.310 0.000 0.884 895 L CB -0.084 41.779 42.059 -0.328 0.000 1.115 895 L HN 0.422 nan 8.230 nan 0.000 0.481 896 H N -1.305 117.739 119.070 -0.044 0.000 4.229 896 H HA 0.280 4.836 4.556 0.001 0.000 0.422 896 H C 0.433 175.722 175.328 -0.065 0.000 1.416 896 H CA 0.412 56.434 56.048 -0.044 0.000 0.985 896 H CB 0.543 30.282 29.762 -0.040 0.000 1.019 896 H HN -0.174 nan 8.280 nan 0.000 0.780 897 T N -1.186 113.426 114.554 0.098 0.000 3.176 897 T HA 0.309 4.660 4.350 0.001 0.000 0.263 897 T C 0.940 175.615 174.700 -0.042 0.000 1.021 897 T CA -0.088 62.013 62.100 0.002 0.000 0.905 897 T CB -0.408 68.465 68.868 0.008 0.000 1.057 897 T HN 0.594 nan 8.240 nan 0.000 0.558 898 G N 1.292 110.062 108.800 -0.050 0.000 2.699 898 G HA2 0.388 4.348 3.960 0.001 0.000 0.246 898 G HA3 0.388 4.348 3.960 0.001 0.000 0.246 898 G C -0.464 174.343 174.900 -0.155 0.000 1.219 898 G CA -0.765 44.286 45.100 -0.082 0.000 0.866 898 G HN 0.448 nan 8.290 nan 0.000 0.572 899 K N -0.436 119.894 120.400 -0.116 0.000 2.143 899 K HA 0.228 4.549 4.320 0.001 0.000 0.272 899 K C 0.259 176.789 176.600 -0.117 0.000 1.001 899 K CA -0.587 55.633 56.287 -0.113 0.000 0.915 899 K CB 1.405 33.892 32.500 -0.021 0.000 1.047 899 K HN 0.486 nan 8.250 nan 0.000 0.458 900 Y N 1.461 121.767 120.300 0.009 0.000 2.352 900 Y HA -0.173 4.378 4.550 0.002 0.000 0.292 900 Y C 1.653 177.556 175.900 0.005 0.000 1.136 900 Y CA 1.242 59.346 58.100 0.005 0.000 1.227 900 Y CB -0.022 38.440 38.460 0.004 0.000 0.991 900 Y HN 0.704 nan 8.280 nan 0.000 0.545 901 E N -0.181 120.110 120.200 0.152 0.000 2.118 901 E HA -0.222 4.129 4.350 0.001 0.000 0.195 901 E C 2.052 178.695 176.600 0.072 0.000 0.992 901 E CA 1.412 57.872 56.400 0.100 0.000 0.804 901 E CB -0.120 29.625 29.700 0.074 0.000 0.741 901 E HN 0.309 nan 8.360 nan 0.000 0.458 902 E N 0.299 120.527 120.200 0.047 0.000 2.072 902 E HA -0.144 4.206 4.350 0.001 0.000 0.191 902 E C 1.771 178.390 176.600 0.032 0.000 0.985 902 E CA 0.528 56.946 56.400 0.029 0.000 0.801 902 E CB -0.220 29.483 29.700 0.005 0.000 0.750 902 E HN 0.202 nan 8.360 nan 0.000 0.452 903 L N 0.346 121.594 121.223 0.041 0.000 2.046 903 L HA -0.066 4.274 4.340 0.001 0.000 0.208 903 L C 2.097 178.974 176.870 0.011 0.000 1.077 903 L CA 1.556 56.419 54.840 0.038 0.000 0.747 903 L CB -0.449 41.657 42.059 0.078 0.000 0.896 903 L HN 0.257 nan 8.230 nan 0.000 0.432 904 I N -1.739 118.843 120.570 0.020 0.000 2.226 904 I HA -0.292 3.879 4.170 0.001 0.000 0.245 904 I C 2.297 178.372 176.117 -0.070 0.000 1.100 904 I CA 1.240 62.509 61.300 -0.052 0.000 1.374 904 I CB -0.364 37.648 38.000 0.019 0.000 1.057 904 I HN 0.077 nan 8.210 nan 0.000 0.413 905 V N 0.097 120.045 119.914 0.057 0.000 2.343 905 V HA -0.307 3.813 4.120 0.001 0.000 0.247 905 V C 2.542 178.681 176.094 0.075 0.000 1.051 905 V CA 1.768 64.142 62.300 0.124 0.000 1.036 905 V CB -0.632 31.248 31.823 0.096 0.000 0.654 905 V HN 0.566 nan 8.190 nan 0.000 0.451 906 C N -0.204 119.115 119.300 0.032 0.000 2.422 906 C HA -0.117 4.344 4.460 0.001 0.000 0.279 906 C C 3.108 178.103 174.990 0.008 0.000 1.305 906 C CA 1.306 60.341 59.018 0.028 0.000 1.757 906 C CB -1.114 26.638 27.740 0.021 0.000 1.962 906 C HN 0.607 nan 8.230 nan 0.000 0.499 907 S N -0.392 115.275 115.700 -0.056 0.000 2.368 907 S HA -0.141 4.330 4.470 0.001 0.000 0.224 907 S C 1.686 176.236 174.600 -0.083 0.000 1.029 907 S CA 1.131 59.269 58.200 -0.103 0.000 0.988 907 S CB -0.434 62.646 63.200 -0.199 0.000 0.838 907 S HN 0.676 nan 8.310 nan 0.000 0.462 908 H N 1.509 120.595 119.070 0.027 0.000 2.357 908 H HA 0.049 4.605 4.556 0.001 0.000 0.301 908 H C 2.167 177.511 175.328 0.027 0.000 1.082 908 H CA 1.194 57.257 56.048 0.025 0.000 1.342 908 H CB -0.311 29.464 29.762 0.023 0.000 1.389 908 H HN 0.537 nan 8.280 nan 0.000 0.511 909 E N 0.311 120.601 120.200 0.149 0.000 2.110 909 E HA -0.117 4.234 4.350 0.001 0.000 0.193 909 E C 2.303 178.950 176.600 0.079 0.000 0.988 909 E CA 0.524 56.985 56.400 0.101 0.000 0.804 909 E CB -0.045 29.706 29.700 0.086 0.000 0.745 909 E HN 0.351 nan 8.360 nan 0.000 0.458 910 I N 0.762 121.371 120.570 0.064 0.000 2.315 910 I HA -0.219 3.952 4.170 0.001 0.000 0.248 910 I C 2.289 178.434 176.117 0.047 0.000 1.117 910 I CA 0.819 62.151 61.300 0.052 0.000 1.404 910 I CB -0.009 38.015 38.000 0.040 0.000 1.071 910 I HN 0.008 nan 8.210 nan 0.000 0.419 911 A N 0.604 123.456 122.820 0.054 0.000 1.933 911 A HA -0.135 4.186 4.320 0.001 0.000 0.218 911 A C 2.450 180.066 177.584 0.054 0.000 1.175 911 A CA 1.595 53.664 52.037 0.053 0.000 0.628 911 A CB -0.864 18.178 19.000 0.070 0.000 0.814 911 A HN 0.537 nan 8.150 nan 0.000 0.444 912 A N 0.395 123.254 122.820 0.064 0.000 1.902 912 A HA -0.094 4.227 4.320 0.001 0.000 0.217 912 A C 2.534 180.143 177.584 0.041 0.000 1.181 912 A CA 2.329 54.398 52.037 0.053 0.000 0.623 912 A CB -1.006 18.028 19.000 0.057 0.000 0.818 912 A HN 1.015 nan 8.150 nan 0.000 0.443 913 S N 0.100 115.826 115.700 0.044 0.000 2.382 913 S HA -0.193 4.277 4.470 0.001 0.000 0.228 913 S C 2.004 176.613 174.600 0.016 0.000 1.027 913 S CA 2.136 60.354 58.200 0.031 0.000 0.991 913 S CB -1.417 61.806 63.200 0.038 0.000 0.823 913 S HN 0.785 nan 8.310 nan 0.000 0.469 914 T N 0.134 114.700 114.554 0.020 0.000 2.857 914 T HA 0.231 4.581 4.350 0.001 0.000 0.266 914 T C 2.059 176.769 174.700 0.017 0.000 1.048 914 T CA 0.979 63.087 62.100 0.014 0.000 1.139 914 T CB -0.940 67.938 68.868 0.016 0.000 0.874 914 T HN 0.562 nan 8.240 nan 0.000 0.455 915 A N 1.385 124.219 122.820 0.024 0.000 1.972 915 A HA -0.120 4.201 4.320 0.001 0.000 0.219 915 A C 2.415 180.013 177.584 0.023 0.000 1.169 915 A CA 1.923 53.975 52.037 0.026 0.000 0.635 915 A CB -0.888 18.130 19.000 0.029 0.000 0.810 915 A HN 0.524 nan 8.150 nan 0.000 0.446 916 Q N -0.629 119.182 119.800 0.019 0.000 2.123 916 Q HA -0.062 4.278 4.340 0.001 0.000 0.199 916 Q C 1.795 177.798 176.000 0.004 0.000 0.966 916 Q CA 1.486 57.297 55.803 0.014 0.000 0.845 916 Q CB -0.498 28.246 28.738 0.010 0.000 0.907 916 Q HN 0.506 nan 8.270 nan 0.000 0.439 917 L N -0.583 120.638 121.223 -0.004 0.000 2.093 917 L HA -0.064 4.277 4.340 0.001 0.000 0.208 917 L C 1.989 178.864 176.870 0.008 0.000 1.085 917 L CA 1.450 56.280 54.840 -0.017 0.000 0.755 917 L CB -0.710 41.334 42.059 -0.026 0.000 0.904 917 L HN 0.123 nan 8.230 nan 0.000 0.435 918 V N 0.133 120.061 119.914 0.023 0.000 2.343 918 V HA -0.275 3.846 4.120 0.001 0.000 0.247 918 V C 2.802 178.931 176.094 0.058 0.000 1.051 918 V CA 1.649 63.974 62.300 0.041 0.000 1.036 918 V CB -1.283 30.563 31.823 0.037 0.000 0.654 918 V HN 0.610 nan 8.190 nan 0.000 0.451 919 A N -0.137 122.713 122.820 0.050 0.000 1.930 919 A HA -0.064 4.256 4.320 0.001 0.000 0.217 919 A C 2.402 180.040 177.584 0.091 0.000 1.175 919 A CA 1.890 53.965 52.037 0.063 0.000 0.627 919 A CB -0.719 18.309 19.000 0.047 0.000 0.815 919 A HN 0.564 nan 8.150 nan 0.000 0.443 920 A N -0.463 122.397 122.820 0.068 0.000 1.972 920 A HA -0.044 4.276 4.320 0.001 0.000 0.219 920 A C 2.393 180.072 177.584 0.159 0.000 1.169 920 A CA 2.019 54.099 52.037 0.071 0.000 0.635 920 A CB -0.667 18.315 19.000 -0.029 0.000 0.810 920 A HN 0.459 nan 8.150 nan 0.000 0.446 921 S N -0.567 115.223 115.700 0.151 0.000 2.387 921 S HA -0.092 4.379 4.470 0.001 0.000 0.226 921 S C 1.941 176.763 174.600 0.370 0.000 1.026 921 S CA 1.304 59.668 58.200 0.272 0.000 0.972 921 S CB -0.177 63.118 63.200 0.158 0.000 0.814 921 S HN 0.706 nan 8.310 nan 0.000 0.477 922 K N 1.703 122.236 120.400 0.221 0.000 2.148 922 K HA -0.070 4.250 4.320 0.001 0.000 0.204 922 K C 1.846 178.529 176.600 0.138 0.000 1.050 922 K CA 0.905 57.282 56.287 0.150 0.000 0.942 922 K CB -0.302 32.252 32.500 0.091 0.000 0.724 922 K HN 0.143 nan 8.250 nan 0.000 0.446 923 V N 2.136 122.167 119.914 0.195 0.000 2.233 923 V HA -0.309 3.811 4.120 0.001 0.000 0.252 923 V C 1.959 178.052 176.094 -0.002 0.000 1.063 923 V CA 2.055 64.436 62.300 0.135 0.000 1.032 923 V CB -0.363 31.610 31.823 0.250 0.000 0.645 923 V HN 0.349 nan 8.190 nan 0.000 0.446 924 K N -0.295 120.013 120.400 -0.153 0.000 2.476 924 K HA 0.357 4.678 4.320 0.001 0.000 0.196 924 K C 0.583 177.059 176.600 -0.206 0.000 1.025 924 K CA 0.511 56.567 56.287 -0.386 0.000 1.138 924 K CB 0.133 31.979 32.500 -1.090 0.000 0.860 924 K HN 0.527 nan 8.250 nan 0.000 0.515 925 A N 1.330 124.113 122.820 -0.061 0.000 2.621 925 A HA 0.464 4.785 4.320 0.001 0.000 0.267 925 A C 0.257 177.800 177.584 -0.067 0.000 1.506 925 A CA -0.288 51.736 52.037 -0.022 0.000 0.873 925 A CB 0.577 19.599 19.000 0.036 0.000 1.577 925 A HN 0.289 nan 8.150 nan 0.000 0.536 926 N N -2.060 116.551 118.700 -0.149 0.000 3.501 926 N HA 0.032 4.773 4.740 0.001 0.000 0.235 926 N C -1.444 173.729 175.510 -0.561 0.000 1.442 926 N CA -0.110 52.724 53.050 -0.359 0.000 0.872 926 N CB 0.638 38.856 38.487 -0.448 0.000 1.414 926 N HN 0.585 nan 8.380 nan 0.000 0.485 927 K N 1.405 121.442 120.400 -0.606 0.000 2.979 927 K HA 0.062 4.383 4.320 0.001 0.000 0.250 927 K C -0.485 175.871 176.600 -0.408 0.000 1.038 927 K CA 0.615 56.663 56.287 -0.398 0.000 1.121 927 K CB -0.812 31.550 32.500 -0.229 0.000 1.173 927 K HN 0.307 nan 8.250 nan 0.000 0.271 928 H N -0.400 118.628 119.070 -0.069 0.000 2.864 928 H HA 0.253 4.810 4.556 0.001 0.000 0.354 928 H C -0.102 175.160 175.328 -0.111 0.000 1.208 928 H CA -1.231 54.755 56.048 -0.104 0.000 1.191 928 H CB 1.242 30.959 29.762 -0.075 0.000 1.889 928 H HN 0.410 nan 8.280 nan 0.000 0.574 929 S N 0.271 115.985 115.700 0.024 0.000 2.632 929 S HA 0.247 4.717 4.470 0.001 0.000 0.267 929 S C -2.474 172.188 174.600 0.104 0.000 1.276 929 S CA -1.408 56.816 58.200 0.041 0.000 0.998 929 S CB 0.970 64.185 63.200 0.024 0.000 0.953 929 S HN 0.291 nan 8.310 nan 0.000 0.547 930 P HA 0.237 nan 4.420 nan 0.000 0.231 930 P C -1.142 176.364 177.300 0.344 0.000 1.756 930 P CA 0.267 63.515 63.100 0.247 0.000 0.990 930 P CB -1.128 30.655 31.700 0.139 0.000 1.973 931 H N -1.336 117.762 119.070 0.047 0.000 3.675 931 H HA -0.167 4.390 4.556 0.001 0.000 0.277 931 H C 0.817 176.166 175.328 0.034 0.000 0.717 931 H CA -0.172 55.899 56.048 0.039 0.000 0.819 931 H CB -1.021 28.758 29.762 0.028 0.000 1.377 931 H HN 0.144 nan 8.280 nan 0.000 0.307 932 L N 1.872 123.154 121.223 0.098 0.000 2.179 932 L HA 0.006 4.347 4.340 0.001 0.000 0.208 932 L C 1.882 178.794 176.870 0.071 0.000 1.096 932 L CA 2.051 56.929 54.840 0.064 0.000 0.779 932 L CB -0.402 41.658 42.059 0.002 0.000 0.922 932 L HN 0.565 nan 8.230 nan 0.000 0.443 933 S N -0.181 115.570 115.700 0.084 0.000 2.383 933 S HA -0.160 4.311 4.470 0.001 0.000 0.227 933 S C 2.036 176.688 174.600 0.087 0.000 1.026 933 S CA 1.207 59.454 58.200 0.079 0.000 0.981 933 S CB -0.356 62.896 63.200 0.087 0.000 0.818 933 S HN 0.438 nan 8.310 nan 0.000 0.472 934 R N 1.645 122.221 120.500 0.126 0.000 2.081 934 R HA 0.043 4.384 4.340 0.001 0.000 0.235 934 R C 2.047 178.374 176.300 0.046 0.000 1.131 934 R CA 1.096 57.230 56.100 0.057 0.000 0.960 934 R CB -1.082 29.222 30.300 0.007 0.000 0.856 934 R HN 0.385 nan 8.270 nan 0.000 0.436 935 L N 0.779 122.040 121.223 0.064 0.000 2.056 935 L HA -0.104 4.237 4.340 0.001 0.000 0.207 935 L C 1.957 178.852 176.870 0.041 0.000 1.078 935 L CA 1.834 56.705 54.840 0.051 0.000 0.749 935 L CB -0.553 41.545 42.059 0.064 0.000 0.901 935 L HN 0.303 nan 8.230 nan 0.000 0.433 936 Q N -0.568 119.258 119.800 0.043 0.000 2.084 936 Q HA -0.226 4.115 4.340 0.001 0.000 0.202 936 Q C 2.059 178.076 176.000 0.028 0.000 0.978 936 Q CA 2.001 57.824 55.803 0.034 0.000 0.844 936 Q CB -0.184 28.573 28.738 0.032 0.000 0.898 936 Q HN 0.645 nan 8.270 nan 0.000 0.426 937 E N 0.028 120.245 120.200 0.028 0.000 2.051 937 E HA -0.195 4.156 4.350 0.001 0.000 0.192 937 E C 2.162 178.772 176.600 0.017 0.000 0.991 937 E CA 1.199 57.611 56.400 0.020 0.000 0.799 937 E CB -0.191 29.519 29.700 0.017 0.000 0.748 937 E HN 0.338 nan 8.360 nan 0.000 0.449 938 C N 0.422 119.733 119.300 0.017 0.000 2.403 938 C HA -0.145 4.315 4.460 0.001 0.000 0.279 938 C C 3.064 178.065 174.990 0.017 0.000 1.269 938 C CA 1.086 60.112 59.018 0.014 0.000 1.774 938 C CB -0.837 26.912 27.740 0.015 0.000 1.993 938 C HN 0.446 nan 8.230 nan 0.000 0.496 939 S N -0.432 115.280 115.700 0.021 0.000 2.371 939 S HA -0.090 4.381 4.470 0.001 0.000 0.224 939 S C 2.093 176.706 174.600 0.022 0.000 1.029 939 S CA 1.013 59.226 58.200 0.022 0.000 0.978 939 S CB -0.208 63.007 63.200 0.026 0.000 0.833 939 S HN 0.602 nan 8.310 nan 0.000 0.466 940 R N 0.092 120.604 120.500 0.020 0.000 2.083 940 R HA -0.065 4.276 4.340 0.001 0.000 0.237 940 R C 2.432 178.743 176.300 0.017 0.000 1.137 940 R CA 1.910 58.022 56.100 0.019 0.000 0.951 940 R CB -0.979 29.331 30.300 0.017 0.000 0.851 940 R HN 0.390 nan 8.270 nan 0.000 0.434 941 T N 0.784 115.346 114.554 0.014 0.000 2.720 941 T HA -0.116 4.235 4.350 0.001 0.000 0.268 941 T C 1.988 176.696 174.700 0.013 0.000 1.037 941 T CA 1.401 63.508 62.100 0.012 0.000 1.144 941 T CB -0.196 68.677 68.868 0.008 0.000 0.864 941 T HN 0.006 nan 8.240 nan 0.000 0.444 942 V N 2.477 122.400 119.914 0.015 0.000 2.343 942 V HA -0.175 3.946 4.120 0.001 0.000 0.247 942 V C 2.402 178.508 176.094 0.020 0.000 1.051 942 V CA 1.503 63.813 62.300 0.015 0.000 1.036 942 V CB -0.615 31.219 31.823 0.017 0.000 0.654 942 V HN 0.453 nan 8.190 nan 0.000 0.451 943 N N 0.221 118.935 118.700 0.025 0.000 2.166 943 N HA -0.164 4.576 4.740 0.001 0.000 0.186 943 N C 1.818 177.345 175.510 0.030 0.000 1.019 943 N CA 1.367 54.437 53.050 0.034 0.000 0.856 943 N CB -0.246 38.263 38.487 0.036 0.000 0.993 943 N HN 0.613 nan 8.380 nan 0.000 0.426 944 E N 0.209 120.422 120.200 0.021 0.000 2.152 944 E HA -0.010 4.341 4.350 0.001 0.000 0.192 944 E C 1.813 178.419 176.600 0.011 0.000 0.983 944 E CA 0.501 56.911 56.400 0.017 0.000 0.818 944 E CB 0.154 29.862 29.700 0.013 0.000 0.758 944 E HN 0.218 nan 8.360 nan 0.000 0.467 945 R N 0.245 120.750 120.500 0.008 0.000 2.153 945 R HA 0.057 4.397 4.340 0.001 0.000 0.218 945 R C 2.106 178.403 176.300 -0.005 0.000 1.072 945 R CA 0.936 57.037 56.100 0.002 0.000 0.990 945 R CB -0.279 30.023 30.300 0.002 0.000 0.889 945 R HN 0.113 nan 8.270 nan 0.000 0.452 946 A N 1.226 124.045 122.820 -0.002 0.000 1.929 946 A HA 0.038 4.359 4.320 0.001 0.000 0.216 946 A C 2.346 179.907 177.584 -0.037 0.000 1.176 946 A CA 1.394 53.417 52.037 -0.023 0.000 0.628 946 A CB -0.378 18.619 19.000 -0.004 0.000 0.816 946 A HN 0.291 nan 8.150 nan 0.000 0.444 947 A N 0.401 123.222 122.820 0.002 0.000 1.972 947 A HA -0.206 4.115 4.320 0.001 0.000 0.219 947 A C 1.925 179.506 177.584 -0.005 0.000 1.169 947 A CA 2.042 54.088 52.037 0.016 0.000 0.635 947 A CB -0.700 18.322 19.000 0.036 0.000 0.810 947 A HN 0.620 nan 8.150 nan 0.000 0.446 948 N N -0.190 118.505 118.700 -0.008 0.000 2.244 948 N HA -0.103 4.638 4.740 0.001 0.000 0.183 948 N C 1.376 176.872 175.510 -0.023 0.000 1.016 948 N CA 1.555 54.597 53.050 -0.012 0.000 0.866 948 N CB -0.248 38.234 38.487 -0.008 0.000 0.980 948 N HN 0.138 nan 8.380 nan 0.000 0.430 949 V N -0.265 119.630 119.914 -0.032 0.000 2.358 949 V HA -0.165 3.955 4.120 0.001 0.000 0.246 949 V C 2.206 178.271 176.094 -0.050 0.000 1.047 949 V CA 1.280 63.558 62.300 -0.037 0.000 1.035 949 V CB -0.369 31.428 31.823 -0.043 0.000 0.658 949 V HN 0.191 nan 8.190 nan 0.000 0.452 950 V N 0.313 120.186 119.914 -0.069 0.000 2.307 950 V HA -0.221 3.900 4.120 0.001 0.000 0.245 950 V C 2.687 178.760 176.094 -0.034 0.000 1.045 950 V CA 1.966 64.226 62.300 -0.065 0.000 1.024 950 V CB -1.136 30.644 31.823 -0.072 0.000 0.651 950 V HN 0.552 nan 8.190 nan 0.000 0.449 951 A N -0.606 122.200 122.820 -0.024 0.000 1.972 951 A HA -0.212 4.109 4.320 0.001 0.000 0.219 951 A C 2.543 180.103 177.584 -0.039 0.000 1.169 951 A CA 2.103 54.127 52.037 -0.022 0.000 0.635 951 A CB -0.641 18.351 19.000 -0.012 0.000 0.810 951 A HN 0.493 nan 8.150 nan 0.000 0.446 952 S N -1.042 114.633 115.700 -0.041 0.000 2.406 952 S HA -0.105 4.365 4.470 0.001 0.000 0.228 952 S C 1.978 176.526 174.600 -0.086 0.000 1.020 952 S CA 1.989 60.158 58.200 -0.052 0.000 0.965 952 S CB -0.492 62.687 63.200 -0.036 0.000 0.798 952 S HN 0.590 nan 8.310 nan 0.000 0.488 953 T N 1.929 116.429 114.554 -0.090 0.000 2.812 953 T HA 0.033 4.384 4.350 0.001 0.000 0.264 953 T C 1.778 176.346 174.700 -0.219 0.000 1.042 953 T CA 1.104 63.108 62.100 -0.161 0.000 1.140 953 T CB -0.149 68.680 68.868 -0.066 0.000 0.870 953 T HN 0.444 nan 8.240 nan 0.000 0.445 954 K N 1.075 121.402 120.400 -0.122 0.000 2.025 954 K HA -0.025 4.295 4.320 0.001 0.000 0.207 954 K C 2.765 179.299 176.600 -0.110 0.000 1.049 954 K CA 1.250 57.476 56.287 -0.102 0.000 0.933 954 K CB -0.316 32.156 32.500 -0.047 0.000 0.714 954 K HN 0.159 nan 8.250 nan 0.000 0.438 955 S N 0.383 116.029 115.700 -0.091 0.000 2.353 955 S HA -0.152 4.319 4.470 0.001 0.000 0.222 955 S C 2.134 176.672 174.600 -0.103 0.000 1.035 955 S CA 1.745 59.899 58.200 -0.077 0.000 1.025 955 S CB -0.655 62.510 63.200 -0.058 0.000 0.902 955 S HN 0.483 nan 8.310 nan 0.000 0.440 956 G N 0.284 108.998 108.800 -0.144 0.000 2.418 956 G HA2 -0.250 3.711 3.960 0.001 0.000 0.217 956 G HA3 -0.250 3.711 3.960 0.001 0.000 0.217 956 G C 1.405 176.172 174.900 -0.221 0.000 1.158 956 G CA 1.050 46.048 45.100 -0.171 0.000 0.771 956 G HN 0.658 nan 8.290 nan 0.000 0.545 957 Q N 0.788 120.389 119.800 -0.331 0.000 2.084 957 Q HA -0.156 4.185 4.340 0.001 0.000 0.202 957 Q C 2.394 178.320 176.000 -0.124 0.000 0.978 957 Q CA 1.948 57.569 55.803 -0.304 0.000 0.844 957 Q CB -0.271 28.267 28.738 -0.333 0.000 0.898 957 Q HN 0.757 nan 8.270 nan 0.000 0.426 958 E N -0.584 119.558 120.200 -0.098 0.000 2.478 958 E HA -0.204 4.147 4.350 0.001 0.000 0.198 958 E C 1.742 178.316 176.600 -0.043 0.000 1.046 958 E CA 0.668 57.036 56.400 -0.053 0.000 0.870 958 E CB -0.012 29.662 29.700 -0.043 0.000 0.818 958 E HN 0.477 nan 8.360 nan 0.000 0.527 959 Q N 0.443 120.210 119.800 -0.056 0.000 2.339 959 Q HA 0.084 4.425 4.340 0.001 0.000 0.205 959 Q C 2.009 177.993 176.000 -0.027 0.000 0.925 959 Q CA 0.298 56.078 55.803 -0.039 0.000 0.898 959 Q CB 0.244 28.955 28.738 -0.045 0.000 1.013 959 Q HN 0.387 nan 8.270 nan 0.000 0.504 960 I N 0.453 121.005 120.570 -0.030 0.000 2.277 960 I HA -0.177 3.994 4.170 0.001 0.000 0.243 960 I C 1.567 177.688 176.117 0.006 0.000 1.094 960 I CA 1.080 62.378 61.300 -0.004 0.000 1.393 960 I CB -0.024 37.986 38.000 0.016 0.000 1.078 960 I HN 0.173 nan 8.210 nan 0.000 0.417 961 E N 0.533 120.735 120.200 0.002 0.000 2.418 961 E HA -0.162 4.189 4.350 0.001 0.000 0.197 961 E C 0.824 177.426 176.600 0.003 0.000 1.026 961 E CA 0.599 57.004 56.400 0.009 0.000 0.862 961 E CB 0.076 29.783 29.700 0.011 0.000 0.799 961 E HN 0.385 nan 8.360 nan 0.000 0.518 962 D N -0.261 120.137 120.400 -0.004 0.000 2.350 962 D HA -0.008 4.632 4.640 0.001 0.000 0.213 962 D C 1.545 177.843 176.300 -0.003 0.000 1.031 962 D CA 0.324 54.321 54.000 -0.005 0.000 0.861 962 D CB 0.201 40.995 40.800 -0.009 0.000 0.926 962 D HN 0.027 nan 8.370 nan 0.000 0.520 963 R N 0.190 120.690 120.500 -0.001 0.000 2.237 963 R HA -0.001 4.340 4.340 0.001 0.000 0.195 963 R C 1.138 177.439 176.300 0.002 0.000 0.956 963 R CA 0.687 56.787 56.100 -0.000 0.000 1.029 963 R CB 0.312 30.611 30.300 -0.001 0.000 0.972 963 R HN -0.095 nan 8.270 nan 0.000 0.493 964 D N 0.110 120.512 120.400 0.005 0.000 2.271 964 D HA -0.052 4.588 4.640 0.001 0.000 0.206 964 D C 0.431 176.735 176.300 0.006 0.000 0.967 964 D CA 0.880 54.884 54.000 0.007 0.000 0.867 964 D CB 0.217 41.023 40.800 0.010 0.000 0.960 964 D HN 0.254 nan 8.370 nan 0.000 0.509 965 T N 0.000 114.557 114.554 0.005 0.000 3.816 965 T HA 0.000 4.351 4.350 0.001 0.000 0.228 965 T CA 0.000 62.102 62.100 0.004 0.000 1.349 965 T CB 0.000 68.870 68.868 0.004 0.000 0.612 965 T HN 0.000 nan 8.240 nan 0.000 0.658