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 1f1g_1_F DATA FIRST_RESID 776 DATA SEQUENCE VQAVAVLKGD AGVSGVVKFE QASESEPTTV SYEIAGNSPN AERGFHIHEF DATA SEQUENCE GDATNGcVSA GPHFNPFKKT HGAPTDEVRH VGDMGNVKTD ENGVAKGSFK DATA SEQUENCE DSLIKLIGPT SVVGRSVVIH AGQDDLGKGD TEESLKTGNA GPRPAcGVIG DATA SEQUENCE LTN 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 776 V HA 0.000 nan 4.120 nan 0.000 0.244 776 V C 0.000 176.118 176.094 0.040 0.000 1.182 776 V CA 0.000 62.315 62.300 0.026 0.000 1.235 776 V CB 0.000 31.834 31.823 0.019 0.000 1.184 777 Q N 1.657 121.481 119.800 0.040 0.000 2.377 777 Q HA 0.907 5.246 4.340 -0.001 0.000 0.271 777 Q C -0.463 175.578 176.000 0.068 0.000 1.077 777 Q CA -0.522 55.319 55.803 0.064 0.000 0.820 777 Q CB 2.911 31.679 28.738 0.050 0.000 1.347 777 Q HN 1.103 nan 8.270 nan 0.000 0.444 778 A N 1.122 124.019 122.820 0.128 0.000 2.569 778 A HA 0.900 5.219 4.320 -0.001 0.000 0.290 778 A C -1.679 176.058 177.584 0.255 0.000 1.136 778 A CA -0.619 51.494 52.037 0.127 0.000 0.710 778 A CB 2.128 21.132 19.000 0.007 0.000 1.303 778 A HN 0.449 nan 8.150 nan 0.000 0.413 779 V N -0.698 119.344 119.914 0.214 0.000 3.048 779 V HA 0.797 4.916 4.120 -0.001 0.000 0.303 779 V C -0.990 175.224 176.094 0.200 0.000 1.214 779 V CA 0.226 62.663 62.300 0.229 0.000 0.984 779 V CB 1.939 33.833 31.823 0.118 0.000 1.054 779 V HN 2.153 nan 8.190 nan 0.000 0.430 780 A N 4.934 127.889 122.820 0.225 0.000 2.356 780 A HA 0.847 5.166 4.320 -0.001 0.000 0.310 780 A C -1.192 176.462 177.584 0.117 0.000 1.075 780 A CA -0.538 51.599 52.037 0.165 0.000 0.746 780 A CB 1.912 21.043 19.000 0.219 0.000 1.221 780 A HN 1.129 nan 8.150 nan 0.000 0.443 781 V N 4.052 124.013 119.914 0.078 0.000 2.333 781 V HA 0.266 4.385 4.120 -0.001 0.000 0.274 781 V C -0.129 175.997 176.094 0.053 0.000 1.028 781 V CA -0.190 62.145 62.300 0.059 0.000 0.851 781 V CB 0.832 32.680 31.823 0.041 0.000 1.000 781 V HN 0.727 nan 8.190 nan 0.000 0.456 782 L N 6.252 127.509 121.223 0.058 0.000 2.281 782 L HA 0.540 4.879 4.340 -0.001 0.000 0.285 782 L C 0.194 177.080 176.870 0.026 0.000 1.074 782 L CA -0.075 54.793 54.840 0.047 0.000 0.817 782 L CB 0.342 42.438 42.059 0.063 0.000 1.168 782 L HN 0.568 nan 8.230 nan 0.000 0.434 783 K N 2.133 122.541 120.400 0.014 0.000 2.482 783 K HA 0.890 5.209 4.320 -0.001 0.000 0.257 783 K C -0.340 176.259 176.600 -0.003 0.000 0.969 783 K CA -0.870 55.420 56.287 0.006 0.000 0.842 783 K CB 2.809 35.313 32.500 0.007 0.000 1.359 783 K HN 0.735 nan 8.250 nan 0.000 0.441 784 G N 0.015 108.813 108.800 -0.004 0.000 2.428 784 G HA2 0.136 4.095 3.960 -0.001 0.000 0.304 784 G HA3 0.136 4.095 3.960 -0.001 0.000 0.304 784 G C -1.240 173.658 174.900 -0.004 0.000 1.303 784 G CA -0.502 44.594 45.100 -0.008 0.000 0.825 784 G HN 0.503 nan 8.290 nan 0.000 0.484 785 D N 0.120 120.518 120.400 -0.004 0.000 2.395 785 D HA 0.300 4.940 4.640 -0.001 0.000 0.213 785 D C 1.592 177.892 176.300 -0.000 0.000 1.110 785 D CA 0.650 54.649 54.000 -0.001 0.000 0.835 785 D CB 1.179 41.978 40.800 -0.001 0.000 0.965 785 D HN 0.467 nan 8.370 nan 0.000 0.505 786 A N -0.090 122.730 122.820 -0.001 0.000 2.465 786 A HA 0.523 4.842 4.320 -0.001 0.000 0.255 786 A C 1.661 179.246 177.584 0.002 0.000 1.274 786 A CA 0.524 52.562 52.037 0.001 0.000 0.920 786 A CB 0.177 19.178 19.000 0.001 0.000 1.033 786 A HN 0.171 nan 8.150 nan 0.000 0.516 787 G N -1.448 107.353 108.800 0.001 0.000 2.195 787 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.246 787 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.246 787 G C 0.188 175.089 174.900 0.001 0.000 0.984 787 G CA 0.181 45.282 45.100 0.002 0.000 0.633 787 G HN 0.837 nan 8.290 nan 0.000 0.525 788 V N 1.701 121.615 119.914 0.000 0.000 2.481 788 V HA 0.792 4.911 4.120 -0.001 0.000 0.286 788 V C 0.514 176.609 176.094 0.002 0.000 1.042 788 V CA 0.313 62.613 62.300 -0.000 0.000 0.928 788 V CB 1.475 33.295 31.823 -0.004 0.000 0.986 788 V HN 1.273 nan 8.190 nan 0.000 0.462 789 S N 2.546 118.250 115.700 0.006 0.000 2.588 789 S HA 0.996 5.465 4.470 -0.001 0.000 0.269 789 S C -0.456 174.156 174.600 0.019 0.000 1.157 789 S CA -0.103 58.104 58.200 0.012 0.000 0.824 789 S CB 2.133 65.339 63.200 0.010 0.000 1.126 789 S HN 1.563 nan 8.310 nan 0.000 0.464 790 G N -0.560 108.258 108.800 0.030 0.000 2.321 790 G HA2 0.531 4.490 3.960 -0.001 0.000 0.296 790 G HA3 0.531 4.490 3.960 -0.001 0.000 0.296 790 G C -2.188 172.743 174.900 0.052 0.000 1.287 790 G CA -0.069 45.055 45.100 0.039 0.000 0.846 790 G HN 1.490 nan 8.290 nan 0.000 0.508 791 V N -0.278 119.672 119.914 0.061 0.000 2.733 791 V HA 0.650 4.770 4.120 -0.001 0.000 0.306 791 V C -0.603 175.539 176.094 0.079 0.000 1.084 791 V CA -0.657 61.680 62.300 0.063 0.000 0.905 791 V CB 1.724 33.568 31.823 0.035 0.000 1.010 791 V HN 0.798 nan 8.190 nan 0.000 0.424 792 V N 4.686 124.653 119.914 0.089 0.000 2.444 792 V HA 0.526 4.646 4.120 -0.001 0.000 0.294 792 V C -0.184 175.856 176.094 -0.090 0.000 1.022 792 V CA -0.875 61.444 62.300 0.033 0.000 0.850 792 V CB 1.837 33.726 31.823 0.110 0.000 0.992 792 V HN 0.822 nan 8.190 nan 0.000 0.426 793 K N 4.081 124.352 120.400 -0.214 0.000 2.164 793 K HA 0.759 5.078 4.320 -0.001 0.000 0.258 793 K C -1.541 174.826 176.600 -0.389 0.000 0.951 793 K CA -0.439 55.753 56.287 -0.159 0.000 0.844 793 K CB 2.084 34.536 32.500 -0.079 0.000 1.099 793 K HN 0.455 nan 8.250 nan 0.000 0.435 794 F N 0.812 120.757 119.950 -0.007 0.000 2.540 794 F HA 0.358 4.884 4.527 -0.002 0.000 0.317 794 F C -0.119 175.671 175.800 -0.017 0.000 1.104 794 F CA -0.759 57.229 58.000 -0.020 0.000 0.913 794 F CB 2.257 41.251 39.000 -0.010 0.000 1.170 794 F HN 0.463 nan 8.300 nan 0.000 0.450 795 E N 2.270 122.559 120.200 0.148 0.000 2.290 795 E HA 0.390 4.739 4.350 -0.001 0.000 0.274 795 E C -1.799 174.849 176.600 0.081 0.000 0.889 795 E CA -0.660 55.794 56.400 0.090 0.000 0.760 795 E CB 2.062 31.787 29.700 0.041 0.000 1.206 795 E HN 0.702 nan 8.360 nan 0.000 0.419 796 Q N 3.340 123.181 119.800 0.068 0.000 2.271 796 Q HA 0.521 4.860 4.340 -0.001 0.000 0.268 796 Q C -0.757 175.268 176.000 0.042 0.000 1.021 796 Q CA -0.148 55.690 55.803 0.058 0.000 0.802 796 Q CB 1.748 30.525 28.738 0.065 0.000 1.282 796 Q HN 0.695 nan 8.270 nan 0.000 0.431 797 A N 2.569 125.411 122.820 0.036 0.000 1.930 797 A HA 0.115 4.434 4.320 -0.001 0.000 0.215 797 A C 0.495 178.095 177.584 0.027 0.000 1.176 797 A CA 1.514 53.568 52.037 0.028 0.000 0.632 797 A CB 0.106 19.121 19.000 0.025 0.000 0.819 797 A HN 0.758 nan 8.150 nan 0.000 0.445 798 S N -2.630 113.088 115.700 0.030 0.000 2.588 798 S HA 0.396 4.865 4.470 -0.001 0.000 0.269 798 S C 0.192 174.813 174.600 0.035 0.000 1.157 798 S CA 0.160 58.377 58.200 0.029 0.000 0.824 798 S CB 1.198 64.413 63.200 0.024 0.000 1.126 798 S HN 0.274 nan 8.310 nan 0.000 0.464 799 E N 0.971 121.191 120.200 0.034 0.000 2.118 799 E HA -0.160 4.189 4.350 -0.001 0.000 0.195 799 E C 1.651 178.279 176.600 0.047 0.000 0.992 799 E CA 1.811 58.236 56.400 0.041 0.000 0.804 799 E CB -0.176 29.547 29.700 0.039 0.000 0.741 799 E HN 0.749 nan 8.360 nan 0.000 0.458 800 S N -0.331 115.393 115.700 0.040 0.000 2.527 800 S HA 0.033 4.502 4.470 -0.001 0.000 0.222 800 S C 0.518 175.143 174.600 0.042 0.000 0.985 800 S CA -0.200 58.024 58.200 0.039 0.000 0.921 800 S CB 0.137 63.355 63.200 0.030 0.000 0.772 800 S HN 0.040 nan 8.310 nan 0.000 0.529 801 E N 2.733 122.959 120.200 0.043 0.000 2.318 801 E HA 0.486 4.836 4.350 -0.001 0.000 0.265 801 E C -2.684 173.951 176.600 0.058 0.000 1.069 801 E CA -2.811 53.616 56.400 0.045 0.000 0.893 801 E CB -0.093 29.630 29.700 0.039 0.000 1.076 801 E HN 0.168 nan 8.360 nan 0.000 0.414 802 P HA 0.092 nan 4.420 nan 0.000 0.272 802 P C -0.530 176.819 177.300 0.083 0.000 1.223 802 P CA -0.036 63.112 63.100 0.081 0.000 0.784 802 P CB 0.409 32.157 31.700 0.081 0.000 0.923 803 T N 1.866 116.484 114.554 0.107 0.000 2.806 803 T HA 0.287 4.636 4.350 -0.001 0.000 0.290 803 T C 0.068 174.811 174.700 0.072 0.000 0.966 803 T CA -0.100 62.067 62.100 0.112 0.000 1.060 803 T CB -0.025 68.946 68.868 0.172 0.000 0.927 803 T HN 0.225 nan 8.240 nan 0.000 0.485 804 T N 3.523 118.092 114.554 0.025 0.000 2.743 804 T HA 0.406 4.756 4.350 -0.001 0.000 0.293 804 T C 0.009 174.599 174.700 -0.182 0.000 0.945 804 T CA -0.450 61.607 62.100 -0.072 0.000 1.030 804 T CB 0.484 69.319 68.868 -0.055 0.000 0.912 804 T HN 0.296 nan 8.240 nan 0.000 0.483 805 V N 4.377 124.028 119.914 -0.437 0.000 2.398 805 V HA 0.664 4.783 4.120 -0.001 0.000 0.286 805 V C 0.148 175.910 176.094 -0.553 0.000 1.026 805 V CA -0.724 61.186 62.300 -0.650 0.000 0.868 805 V CB 1.497 32.754 31.823 -0.944 0.000 0.982 805 V HN 1.050 nan 8.190 nan 0.000 0.443 806 S N 4.586 120.071 115.700 -0.359 0.000 2.570 806 S HA 0.925 5.395 4.470 -0.001 0.000 0.286 806 S C -1.166 173.370 174.600 -0.108 0.000 1.099 806 S CA -0.758 57.289 58.200 -0.256 0.000 0.913 806 S CB 2.138 65.195 63.200 -0.240 0.000 1.085 806 S HN 0.872 nan 8.310 nan 0.000 0.480 807 Y N -1.391 118.830 120.300 -0.131 0.000 2.597 807 Y HA 0.819 5.368 4.550 -0.002 0.000 0.340 807 Y C -1.161 174.680 175.900 -0.098 0.000 1.097 807 Y CA -1.061 56.978 58.100 -0.102 0.000 1.037 807 Y CB 1.284 39.672 38.460 -0.122 0.000 1.305 807 Y HN 0.700 nan 8.280 nan 0.000 0.463 808 E N 3.247 123.485 120.200 0.063 0.000 2.265 808 E HA 0.597 4.946 4.350 -0.001 0.000 0.262 808 E C -1.586 175.052 176.600 0.063 0.000 0.889 808 E CA -0.592 55.821 56.400 0.022 0.000 0.789 808 E CB 2.719 32.404 29.700 -0.025 0.000 1.221 808 E HN 0.674 nan 8.360 nan 0.000 0.414 809 I N 1.838 122.446 120.570 0.063 0.000 2.534 809 I HA 0.572 4.741 4.170 -0.001 0.000 0.288 809 I C -0.430 175.694 176.117 0.010 0.000 1.077 809 I CA -0.856 60.459 61.300 0.025 0.000 1.051 809 I CB 1.970 39.959 38.000 -0.017 0.000 1.234 809 I HN 0.462 nan 8.210 nan 0.000 0.425 810 A N 3.534 126.357 122.820 0.006 0.000 2.311 810 A HA 0.827 5.147 4.320 -0.001 0.000 0.334 810 A C 0.779 178.363 177.584 0.000 0.000 1.139 810 A CA 0.089 52.128 52.037 0.002 0.000 0.830 810 A CB 1.194 20.195 19.000 0.002 0.000 1.234 810 A HN 1.294 nan 8.150 nan 0.000 0.483 811 G N 0.701 109.501 108.800 -0.000 0.000 2.157 811 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.248 811 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.248 811 G C 0.081 174.981 174.900 0.000 0.000 0.979 811 G CA 0.153 45.253 45.100 0.000 0.000 0.650 811 G HN 0.810 nan 8.290 nan 0.000 0.529 812 N N 0.658 119.356 118.700 -0.002 0.000 2.381 812 N HA 0.362 5.101 4.740 -0.001 0.000 0.254 812 N C 0.683 176.194 175.510 0.002 0.000 1.264 812 N CA 0.236 53.285 53.050 -0.001 0.000 0.942 812 N CB 0.491 38.973 38.487 -0.009 0.000 1.190 812 N HN 0.235 nan 8.380 nan 0.000 0.495 813 S N 1.793 117.497 115.700 0.006 0.000 2.558 813 S HA 0.082 4.552 4.470 -0.001 0.000 0.291 813 S C -1.965 172.638 174.600 0.005 0.000 1.306 813 S CA -0.606 57.599 58.200 0.007 0.000 1.056 813 S CB 0.208 63.415 63.200 0.012 0.000 0.836 813 S HN 0.462 nan 8.310 nan 0.000 0.504 814 P HA 0.207 nan 4.420 nan 0.000 0.279 814 P C -0.660 176.642 177.300 0.005 0.000 1.252 814 P CA -0.435 62.667 63.100 0.004 0.000 0.811 814 P CB 0.299 32.001 31.700 0.003 0.000 1.035 815 N N -1.758 116.945 118.700 0.004 0.000 2.725 815 N HA -0.168 4.571 4.740 -0.001 0.000 0.251 815 N C -0.095 175.419 175.510 0.006 0.000 1.031 815 N CA 1.398 54.451 53.050 0.005 0.000 0.720 815 N CB -1.777 36.713 38.487 0.005 0.000 0.930 815 N HN 0.703 nan 8.380 nan 0.000 0.543 816 A N -0.198 122.625 122.820 0.006 0.000 2.504 816 A HA 0.781 5.100 4.320 -0.001 0.000 0.285 816 A C -0.805 176.781 177.584 0.004 0.000 1.261 816 A CA -0.680 51.361 52.037 0.007 0.000 0.741 816 A CB 1.654 20.659 19.000 0.009 0.000 1.327 816 A HN 0.138 nan 8.150 nan 0.000 0.441 817 E N 0.495 120.699 120.200 0.007 0.000 2.234 817 E HA 0.567 4.916 4.350 -0.001 0.000 0.266 817 E C -1.233 175.372 176.600 0.008 0.000 0.877 817 E CA -0.892 55.509 56.400 0.002 0.000 0.758 817 E CB 1.974 31.678 29.700 0.008 0.000 1.170 817 E HN 0.378 nan 8.360 nan 0.000 0.415 818 R N 1.153 121.648 120.500 -0.008 0.000 2.561 818 R HA 0.391 4.730 4.340 -0.001 0.000 0.297 818 R C -0.060 176.254 176.300 0.022 0.000 0.969 818 R CA -0.887 55.222 56.100 0.015 0.000 0.879 818 R CB 1.849 32.147 30.300 -0.003 0.000 1.178 818 R HN 0.725 nan 8.270 nan 0.000 0.445 819 G N 1.661 110.505 108.800 0.073 0.000 2.432 819 G HA2 0.225 4.184 3.960 -0.001 0.000 0.239 819 G HA3 0.225 4.184 3.960 -0.001 0.000 0.239 819 G C -0.968 173.924 174.900 -0.012 0.000 1.291 819 G CA 0.222 45.329 45.100 0.011 0.000 0.863 819 G HN 0.387 nan 8.290 nan 0.000 0.560 820 F N 2.373 121.960 119.950 -0.605 0.000 2.730 820 F HA 0.499 5.025 4.527 -0.002 0.000 0.335 820 F C -0.686 174.788 175.800 -0.543 0.000 1.212 820 F CA -1.070 56.669 58.000 -0.434 0.000 1.016 820 F CB 1.129 39.965 39.000 -0.273 0.000 1.290 820 F HN 0.658 nan 8.300 nan 0.000 0.495 821 H N 4.824 123.844 119.070 -0.083 0.000 3.016 821 H HA 0.591 5.146 4.556 -0.002 0.000 0.362 821 H C -0.967 174.329 175.328 -0.054 0.000 1.233 821 H CA -1.159 54.804 56.048 -0.142 0.000 1.124 821 H CB 1.856 31.421 29.762 -0.329 0.000 1.850 821 H HN 0.232 nan 8.280 nan 0.000 0.549 822 I N 2.696 123.326 120.570 0.100 0.000 2.352 822 I HA 0.110 4.279 4.170 -0.001 0.000 0.290 822 I C 0.511 176.717 176.117 0.149 0.000 1.036 822 I CA 0.155 61.527 61.300 0.120 0.000 1.336 822 I CB -0.222 37.834 38.000 0.095 0.000 1.407 822 I HN 0.574 nan 8.210 nan 0.000 0.497 823 H N 4.086 123.164 119.070 0.012 0.000 2.508 823 H HA 0.157 4.712 4.556 -0.001 0.000 0.344 823 H C 0.725 175.979 175.328 -0.123 0.000 1.192 823 H CA -0.485 55.570 56.048 0.013 0.000 1.290 823 H CB 2.243 32.037 29.762 0.054 0.000 1.571 823 H HN 0.579 nan 8.280 nan 0.000 0.555 824 E N 1.477 121.587 120.200 -0.150 0.000 2.077 824 E HA -0.112 4.238 4.350 -0.001 0.000 0.193 824 E C -0.485 175.781 176.600 -0.557 0.000 0.989 824 E CA 1.104 57.212 56.400 -0.487 0.000 0.800 824 E CB 0.279 29.440 29.700 -0.898 0.000 0.746 824 E HN 0.236 nan 8.360 nan 0.000 0.452 825 F N -0.994 118.953 119.950 -0.005 0.000 2.480 825 F HA 0.423 4.950 4.527 -0.001 0.000 0.329 825 F C 0.961 176.735 175.800 -0.042 0.000 1.091 825 F CA -0.873 57.105 58.000 -0.038 0.000 0.972 825 F CB 1.784 40.779 39.000 -0.009 0.000 1.150 825 F HN -0.159 nan 8.300 nan 0.000 0.467 826 G N 0.935 109.815 108.800 0.134 0.000 3.574 826 G HA2 0.061 4.020 3.960 -0.001 0.000 0.262 826 G HA3 0.061 4.020 3.960 -0.001 0.000 0.262 826 G C -0.670 174.263 174.900 0.055 0.000 1.231 826 G CA -0.072 45.060 45.100 0.052 0.000 1.608 826 G HN 0.488 nan 8.290 nan 0.000 0.628 827 D N 0.584 121.036 120.400 0.087 0.000 2.414 827 D HA 0.459 5.098 4.640 -0.001 0.000 0.232 827 D C 0.613 176.930 176.300 0.028 0.000 1.070 827 D CA -0.714 53.308 54.000 0.037 0.000 0.839 827 D CB 1.531 42.336 40.800 0.008 0.000 1.079 827 D HN 0.033 nan 8.370 nan 0.000 0.521 828 A N 2.936 125.762 122.820 0.009 0.000 2.507 828 A HA 0.107 4.426 4.320 -0.001 0.000 0.270 828 A C 1.574 179.157 177.584 -0.002 0.000 1.318 828 A CA 0.180 52.219 52.037 0.005 0.000 0.924 828 A CB -0.373 18.628 19.000 0.002 0.000 1.061 828 A HN 0.571 nan 8.150 nan 0.000 0.516 829 T N -2.729 111.821 114.554 -0.006 0.000 3.035 829 T HA -0.026 4.323 4.350 -0.001 0.000 0.268 829 T C 0.659 175.355 174.700 -0.007 0.000 1.109 829 T CA 1.177 63.271 62.100 -0.011 0.000 1.119 829 T CB -0.263 68.593 68.868 -0.020 0.000 0.900 829 T HN 0.333 nan 8.240 nan 0.000 0.503 830 N N 0.757 119.456 118.700 -0.002 0.000 2.750 830 N HA 0.422 5.162 4.740 -0.001 0.000 0.253 830 N C 0.797 176.309 175.510 0.003 0.000 1.408 830 N CA 0.472 53.522 53.050 0.001 0.000 0.780 830 N CB 0.504 38.992 38.487 0.003 0.000 1.191 830 N HN 0.423 nan 8.380 nan 0.000 0.511 831 G N 1.336 110.135 108.800 -0.001 0.000 2.651 831 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.315 831 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.315 831 G C 0.838 175.731 174.900 -0.011 0.000 1.258 831 G CA 0.619 45.715 45.100 -0.006 0.000 1.002 831 G HN 0.574 nan 8.290 nan 0.000 0.551 832 c N 0.238 118.825 118.600 -0.021 0.000 2.906 832 c HA 0.430 4.999 4.570 -0.001 0.000 0.274 832 c C 2.814 176.890 174.090 -0.023 0.000 1.257 832 c CA 0.508 56.809 56.329 -0.046 0.000 1.695 832 c CB -0.724 41.730 42.510 -0.093 0.000 1.958 832 c HN 0.516 nan 8.230 nan 0.000 0.619 833 V N 2.130 122.049 119.914 0.009 0.000 2.358 833 V HA -0.155 3.964 4.120 -0.001 0.000 0.246 833 V C 2.416 178.554 176.094 0.072 0.000 1.047 833 V CA 2.635 64.960 62.300 0.041 0.000 1.035 833 V CB -0.744 31.100 31.823 0.035 0.000 0.658 833 V HN 0.707 nan 8.190 nan 0.000 0.452 834 S N 0.745 116.480 115.700 0.058 0.000 2.607 834 S HA 0.118 4.587 4.470 -0.001 0.000 0.224 834 S C 1.874 176.570 174.600 0.159 0.000 0.969 834 S CA 0.714 58.961 58.200 0.079 0.000 0.927 834 S CB -0.211 63.006 63.200 0.028 0.000 0.772 834 S HN 0.534 nan 8.310 nan 0.000 0.533 835 A N 1.598 124.502 122.820 0.140 0.000 2.121 835 A HA 0.460 4.779 4.320 -0.001 0.000 0.218 835 A C 1.625 179.393 177.584 0.307 0.000 1.154 835 A CA 0.797 52.946 52.037 0.187 0.000 0.679 835 A CB -1.318 17.705 19.000 0.038 0.000 0.795 835 A HN 1.426 nan 8.150 nan 0.000 0.458 836 G N -1.032 107.961 108.800 0.321 0.000 2.642 836 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.231 836 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.231 836 G C -2.526 172.544 174.900 0.283 0.000 1.338 836 G CA -0.193 45.102 45.100 0.325 0.000 0.883 836 G HN 0.526 nan 8.290 nan 0.000 0.570 837 P HA 0.290 nan 4.420 nan 0.000 0.293 837 P C -0.144 177.052 177.300 -0.173 0.000 1.304 837 P CA -0.501 62.591 63.100 -0.015 0.000 0.767 837 P CB 0.360 31.987 31.700 -0.122 0.000 1.247 838 H N -0.937 117.812 119.070 -0.536 0.000 3.001 838 H HA -0.001 4.554 4.556 -0.002 0.000 0.334 838 H C 0.067 175.179 175.328 -0.359 0.000 1.034 838 H CA -0.575 55.127 56.048 -0.577 0.000 1.420 838 H CB -0.071 29.424 29.762 -0.444 0.000 1.405 838 H HN 0.283 nan 8.280 nan 0.000 0.593 839 F N 3.572 123.374 119.950 -0.247 0.000 2.557 839 F HA -0.022 4.504 4.527 -0.001 0.000 0.384 839 F C 0.278 175.940 175.800 -0.230 0.000 1.057 839 F CA -0.417 57.436 58.000 -0.245 0.000 1.169 839 F CB -0.087 38.804 39.000 -0.182 0.000 1.070 839 F HN 0.502 nan 8.300 nan 0.000 0.554 840 N N 7.809 126.151 118.700 -0.596 0.000 2.673 840 N HA 0.292 5.031 4.740 -0.001 0.000 0.265 840 N C -2.169 173.011 175.510 -0.549 0.000 1.709 840 N CA -1.347 51.378 53.050 -0.542 0.000 0.792 840 N CB 0.511 38.708 38.487 -0.483 0.000 1.286 840 N HN 0.231 nan 8.380 nan 0.000 0.506 841 P HA -0.013 nan 4.420 nan 0.000 0.222 841 P C 0.479 177.489 177.300 -0.484 0.000 1.147 841 P CA 0.846 63.520 63.100 -0.710 0.000 0.790 841 P CB -0.001 31.097 31.700 -1.003 0.000 0.780 842 F N 0.014 119.853 119.950 -0.185 0.000 2.765 842 F HA 0.271 4.798 4.527 -0.001 0.000 0.302 842 F C 0.981 176.741 175.800 -0.067 0.000 1.111 842 F CA -0.627 57.312 58.000 -0.102 0.000 1.359 842 F CB -0.697 38.249 39.000 -0.091 0.000 1.097 842 F HN -0.174 nan 8.300 nan 0.000 0.577 843 K N 0.794 121.218 120.400 0.040 0.000 3.244 843 K HA -0.226 4.093 4.320 -0.001 0.000 0.270 843 K C -0.157 176.487 176.600 0.072 0.000 1.016 843 K CA 0.488 56.793 56.287 0.031 0.000 0.754 843 K CB -1.304 31.209 32.500 0.023 0.000 1.326 843 K HN 0.358 nan 8.250 nan 0.000 0.465 844 K N 0.344 120.816 120.400 0.120 0.000 2.168 844 K HA 0.331 4.650 4.320 -0.001 0.000 0.239 844 K C 0.809 177.492 176.600 0.137 0.000 0.999 844 K CA -0.533 55.818 56.287 0.106 0.000 0.900 844 K CB 0.996 33.550 32.500 0.090 0.000 1.111 844 K HN 0.239 nan 8.250 nan 0.000 0.452 845 T N -1.850 112.712 114.554 0.013 0.000 2.849 845 T HA 0.064 4.413 4.350 -0.001 0.000 0.284 845 T C 0.072 174.520 174.700 -0.421 0.000 1.004 845 T CA -0.565 61.500 62.100 -0.058 0.000 1.021 845 T CB 0.632 69.472 68.868 -0.047 0.000 1.013 845 T HN 0.554 nan 8.240 nan 0.000 0.527 846 H N -0.347 118.325 119.070 -0.664 0.000 2.886 846 H HA 0.520 5.075 4.556 -0.001 0.000 0.329 846 H C 0.480 175.594 175.328 -0.357 0.000 1.044 846 H CA 1.361 56.918 56.048 -0.818 0.000 1.456 846 H CB -0.177 29.344 29.762 -0.402 0.000 1.464 846 H HN 1.022 nan 8.280 nan 0.000 0.573 847 G N 1.977 110.234 108.800 -0.904 0.000 2.782 847 G HA2 0.589 4.548 3.960 -0.001 0.000 0.304 847 G HA3 0.589 4.548 3.960 -0.001 0.000 0.304 847 G C -1.265 173.359 174.900 -0.460 0.000 1.315 847 G CA -0.438 44.358 45.100 -0.506 0.000 0.791 847 G HN 0.874 nan 8.290 nan 0.000 0.519 848 A N -0.133 122.549 122.820 -0.231 0.000 2.322 848 A HA 0.683 5.002 4.320 -0.001 0.000 0.269 848 A C -1.187 176.319 177.584 -0.129 0.000 1.094 848 A CA -0.997 50.951 52.037 -0.147 0.000 0.807 848 A CB 0.704 19.649 19.000 -0.091 0.000 1.047 848 A HN 0.302 nan 8.150 nan 0.000 0.487 849 P HA -0.158 nan 4.420 nan 0.000 0.216 849 P C 1.300 178.564 177.300 -0.060 0.000 1.150 849 P CA 2.323 65.369 63.100 -0.091 0.000 0.843 849 P CB -0.035 31.571 31.700 -0.156 0.000 0.787 850 T N -5.477 109.042 114.554 -0.059 0.000 3.129 850 T HA 0.081 4.430 4.350 -0.001 0.000 0.251 850 T C 0.417 175.093 174.700 -0.038 0.000 1.117 850 T CA -0.190 61.888 62.100 -0.036 0.000 1.034 850 T CB -0.589 68.261 68.868 -0.030 0.000 0.968 850 T HN -0.072 nan 8.240 nan 0.000 0.526 851 D N 2.027 122.393 120.400 -0.057 0.000 2.345 851 D HA 0.210 4.849 4.640 -0.001 0.000 0.247 851 D C 1.050 177.320 176.300 -0.050 0.000 1.108 851 D CA -0.302 53.662 54.000 -0.059 0.000 0.894 851 D CB 1.265 42.013 40.800 -0.086 0.000 1.203 851 D HN 0.299 nan 8.370 nan 0.000 0.430 852 E N 0.173 120.348 120.200 -0.042 0.000 2.106 852 E HA -0.053 4.296 4.350 -0.001 0.000 0.192 852 E C 0.171 176.745 176.600 -0.043 0.000 0.984 852 E CA 0.688 57.065 56.400 -0.038 0.000 0.806 852 E CB 0.342 30.020 29.700 -0.037 0.000 0.750 852 E HN 0.172 nan 8.360 nan 0.000 0.458 853 V N 2.995 122.876 119.914 -0.055 0.000 2.320 853 V HA 0.236 4.355 4.120 -0.001 0.000 0.265 853 V C -0.077 175.954 176.094 -0.104 0.000 1.048 853 V CA -0.140 62.123 62.300 -0.062 0.000 0.865 853 V CB 0.125 31.913 31.823 -0.058 0.000 1.043 853 V HN 0.229 nan 8.190 nan 0.000 0.474 854 R N 2.093 122.536 120.500 -0.095 0.000 2.716 854 R HA 0.537 4.876 4.340 -0.001 0.000 0.271 854 R C -1.052 175.210 176.300 -0.063 0.000 1.028 854 R CA -1.081 54.914 56.100 -0.176 0.000 0.883 854 R CB 1.298 31.508 30.300 -0.150 0.000 1.250 854 R HN 0.588 nan 8.270 nan 0.000 0.465 855 H N -0.020 119.022 119.070 -0.048 0.000 2.707 855 H HA 0.054 4.609 4.556 -0.001 0.000 0.359 855 H C 1.202 176.506 175.328 -0.041 0.000 1.113 855 H CA -0.466 55.559 56.048 -0.038 0.000 1.422 855 H CB 1.458 31.233 29.762 0.020 0.000 1.443 855 H HN 0.297 nan 8.280 nan 0.000 0.591 856 V N 2.863 122.788 119.914 0.018 0.000 2.317 856 V HA -0.274 3.845 4.120 -0.001 0.000 0.251 856 V C 2.293 178.451 176.094 0.106 0.000 1.065 856 V CA 2.384 64.683 62.300 -0.002 0.000 1.049 856 V CB -0.727 30.944 31.823 -0.254 0.000 0.651 856 V HN 1.084 nan 8.190 nan 0.000 0.450 857 G N -0.978 107.901 108.800 0.132 0.000 2.920 857 G HA2 -0.061 3.898 3.960 -0.001 0.000 0.208 857 G HA3 -0.061 3.898 3.960 -0.001 0.000 0.208 857 G C 0.172 175.155 174.900 0.139 0.000 1.159 857 G CA -0.098 45.103 45.100 0.169 0.000 0.784 857 G HN 0.449 nan 8.290 nan 0.000 0.535 858 D N 0.704 121.186 120.400 0.137 0.000 2.338 858 D HA 0.263 4.902 4.640 -0.001 0.000 0.255 858 D C 1.000 177.352 176.300 0.087 0.000 1.237 858 D CA 0.235 54.317 54.000 0.137 0.000 0.883 858 D CB 1.117 41.899 40.800 -0.031 0.000 1.087 858 D HN 0.135 nan 8.370 nan 0.000 0.485 859 M N 1.233 120.891 119.600 0.096 0.000 2.484 859 M HA 0.235 4.714 4.480 -0.001 0.000 0.307 859 M C 1.078 177.348 176.300 -0.050 0.000 1.149 859 M CA -0.373 54.908 55.300 -0.030 0.000 0.972 859 M CB 0.643 33.259 32.600 0.027 0.000 1.400 859 M HN 0.512 nan 8.290 nan 0.000 0.508 860 G N 1.974 110.789 108.800 0.025 0.000 2.552 860 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.265 860 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.265 860 G C -0.492 174.427 174.900 0.032 0.000 1.234 860 G CA -0.612 44.495 45.100 0.012 0.000 0.944 860 G HN 0.477 nan 8.290 nan 0.000 0.568 861 N N 0.268 118.967 118.700 -0.001 0.000 2.456 861 N HA 0.547 5.286 4.740 -0.001 0.000 0.296 861 N C 0.244 175.710 175.510 -0.072 0.000 1.102 861 N CA 0.278 53.319 53.050 -0.016 0.000 0.924 861 N CB 1.927 40.414 38.487 -0.001 0.000 1.186 861 N HN 1.183 nan 8.380 nan 0.000 0.492 862 V N -0.945 118.879 119.914 -0.151 0.000 2.532 862 V HA 0.509 4.628 4.120 -0.001 0.000 0.295 862 V C 0.215 176.263 176.094 -0.077 0.000 1.041 862 V CA -0.834 61.344 62.300 -0.204 0.000 0.926 862 V CB 1.200 32.664 31.823 -0.598 0.000 0.992 862 V HN 0.396 nan 8.190 nan 0.000 0.457 863 K N 2.889 123.289 120.400 0.001 0.000 2.249 863 K HA 0.519 4.838 4.320 -0.001 0.000 0.280 863 K C 0.272 176.882 176.600 0.017 0.000 1.033 863 K CA -0.106 56.188 56.287 0.013 0.000 0.946 863 K CB 1.383 33.901 32.500 0.029 0.000 1.005 863 K HN 1.031 nan 8.250 nan 0.000 0.469 864 T N -0.820 113.737 114.554 0.005 0.000 2.895 864 T HA 0.250 4.599 4.350 -0.001 0.000 0.283 864 T C -0.108 174.596 174.700 0.007 0.000 1.014 864 T CA -1.105 60.998 62.100 0.005 0.000 1.037 864 T CB 1.325 70.191 68.868 -0.003 0.000 1.006 864 T HN 0.592 nan 8.240 nan 0.000 0.468 865 D N 0.944 121.347 120.400 0.006 0.000 2.469 865 D HA 0.113 4.753 4.640 -0.001 0.000 0.278 865 D C 1.380 177.681 176.300 0.002 0.000 1.231 865 D CA -0.646 53.356 54.000 0.003 0.000 1.075 865 D CB 0.339 41.140 40.800 0.001 0.000 1.121 865 D HN 0.630 nan 8.370 nan 0.000 0.571 866 E N -0.297 119.903 120.200 0.001 0.000 2.409 866 E HA -0.179 4.170 4.350 -0.001 0.000 0.198 866 E C 0.250 176.850 176.600 0.001 0.000 1.024 866 E CA 0.803 57.204 56.400 0.001 0.000 0.861 866 E CB -0.832 28.868 29.700 0.000 0.000 0.788 866 E HN 0.580 nan 8.360 nan 0.000 0.521 867 N N 0.154 118.854 118.700 -0.000 0.000 2.230 867 N HA 0.195 4.934 4.740 -0.001 0.000 0.202 867 N C 0.567 176.077 175.510 -0.000 0.000 1.119 867 N CA 0.274 53.324 53.050 -0.001 0.000 0.851 867 N CB 0.955 39.441 38.487 -0.002 0.000 0.990 867 N HN 0.332 nan 8.380 nan 0.000 0.497 868 G N 0.477 109.278 108.800 0.000 0.000 2.136 868 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.242 868 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.242 868 G C -0.150 174.750 174.900 -0.000 0.000 0.989 868 G CA -0.120 44.980 45.100 0.000 0.000 0.682 868 G HN 0.153 nan 8.290 nan 0.000 0.522 869 V N 0.641 120.555 119.914 0.001 0.000 2.427 869 V HA 0.773 4.892 4.120 -0.001 0.000 0.286 869 V C 0.644 176.746 176.094 0.013 0.000 1.034 869 V CA -0.113 62.189 62.300 0.003 0.000 0.893 869 V CB 1.631 33.452 31.823 -0.002 0.000 0.982 869 V HN 1.131 nan 8.190 nan 0.000 0.452 870 A N 5.258 128.097 122.820 0.031 0.000 2.288 870 A HA 0.795 5.115 4.320 -0.001 0.000 0.320 870 A C -0.347 177.313 177.584 0.125 0.000 1.217 870 A CA -0.609 51.486 52.037 0.096 0.000 0.840 870 A CB 0.777 19.815 19.000 0.063 0.000 1.179 870 A HN 0.790 nan 8.150 nan 0.000 0.504 871 K N 2.401 122.812 120.400 0.018 0.000 2.513 871 K HA 0.643 4.962 4.320 -0.001 0.000 0.251 871 K C -0.331 175.987 176.600 -0.469 0.000 0.939 871 K CA -0.031 56.105 56.287 -0.251 0.000 0.793 871 K CB 1.911 34.318 32.500 -0.154 0.000 1.241 871 K HN 1.278 nan 8.250 nan 0.000 0.431 872 G N 0.717 108.874 108.800 -1.071 0.000 2.342 872 G HA2 0.469 4.428 3.960 -0.001 0.000 0.297 872 G HA3 0.469 4.428 3.960 -0.001 0.000 0.297 872 G C -1.695 172.752 174.900 -0.754 0.000 1.313 872 G CA -0.384 44.280 45.100 -0.727 0.000 0.830 872 G HN 0.792 nan 8.290 nan 0.000 0.506 873 S N -1.402 114.164 115.700 -0.223 0.000 2.547 873 S HA 0.897 5.366 4.470 -0.001 0.000 0.270 873 S C -1.103 173.561 174.600 0.108 0.000 1.150 873 S CA -0.554 57.564 58.200 -0.136 0.000 0.850 873 S CB 1.777 64.868 63.200 -0.181 0.000 1.118 873 S HN 2.145 nan 8.310 nan 0.000 0.461 874 F N -1.424 118.577 119.950 0.085 0.000 2.713 874 F HA 0.789 5.315 4.527 -0.001 0.000 0.311 874 F C -1.271 174.578 175.800 0.081 0.000 1.141 874 F CA -1.186 56.867 58.000 0.089 0.000 0.939 874 F CB 1.039 40.114 39.000 0.125 0.000 1.325 874 F HN 0.638 nan 8.300 nan 0.000 0.453 875 K N 0.729 121.303 120.400 0.290 0.000 2.164 875 K HA 0.545 4.864 4.320 -0.001 0.000 0.258 875 K C -1.801 174.996 176.600 0.328 0.000 0.951 875 K CA -0.721 55.691 56.287 0.207 0.000 0.844 875 K CB 1.988 34.565 32.500 0.128 0.000 1.099 875 K HN 0.782 nan 8.250 nan 0.000 0.435 876 D N -0.309 120.251 120.400 0.266 0.000 2.934 876 D HA 0.212 4.851 4.640 -0.001 0.000 0.230 876 D C -0.378 176.026 176.300 0.174 0.000 1.204 876 D CA -0.340 53.816 54.000 0.260 0.000 0.873 876 D CB 1.848 42.867 40.800 0.365 0.000 1.645 876 D HN 0.268 nan 8.370 nan 0.000 0.502 877 S N 1.771 117.553 115.700 0.136 0.000 2.540 877 S HA 0.184 4.653 4.470 -0.001 0.000 0.218 877 S C 1.408 176.075 174.600 0.112 0.000 0.977 877 S CA -0.248 58.017 58.200 0.107 0.000 0.918 877 S CB 0.146 63.393 63.200 0.077 0.000 0.806 877 S HN 0.508 nan 8.310 nan 0.000 0.496 878 L N 0.649 121.950 121.223 0.130 0.000 2.298 878 L HA 0.324 4.663 4.340 -0.001 0.000 0.209 878 L C 0.230 177.199 176.870 0.165 0.000 1.084 878 L CA 0.551 55.480 54.840 0.148 0.000 0.816 878 L CB 0.001 42.145 42.059 0.142 0.000 0.967 878 L HN 0.223 nan 8.230 nan 0.000 0.460 879 I N 1.203 121.879 120.570 0.178 0.000 2.533 879 I HA 0.009 4.178 4.170 -0.001 0.000 0.284 879 I C -0.073 176.131 176.117 0.145 0.000 1.109 879 I CA 0.625 62.036 61.300 0.184 0.000 1.412 879 I CB 0.366 38.512 38.000 0.243 0.000 1.396 879 I HN 0.071 nan 8.210 nan 0.000 0.543 880 K N 6.361 126.824 120.400 0.105 0.000 2.469 880 K HA 0.493 4.812 4.320 -0.001 0.000 0.254 880 K C -0.145 176.457 176.600 0.004 0.000 0.939 880 K CA -0.786 55.543 56.287 0.071 0.000 0.812 880 K CB 2.498 35.048 32.500 0.085 0.000 1.301 880 K HN 0.482 nan 8.250 nan 0.000 0.433 881 L N 1.994 123.215 121.223 -0.004 0.000 2.640 881 L HA 0.369 4.708 4.340 -0.001 0.000 0.230 881 L C -0.107 176.749 176.870 -0.022 0.000 1.123 881 L CA 0.201 55.014 54.840 -0.044 0.000 0.900 881 L CB 0.050 42.094 42.059 -0.026 0.000 1.146 881 L HN 0.431 nan 8.230 nan 0.000 0.484 882 I N -0.328 120.244 120.570 0.004 0.000 2.569 882 I HA 0.671 4.840 4.170 -0.001 0.000 0.290 882 I C 0.340 176.474 176.117 0.028 0.000 1.088 882 I CA -0.631 60.677 61.300 0.014 0.000 1.047 882 I CB 1.972 39.985 38.000 0.022 0.000 1.237 882 I HN 0.070 nan 8.210 nan 0.000 0.421 883 G N 6.416 115.231 108.800 0.024 0.000 2.631 883 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.504 883 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.504 883 G C -2.460 172.466 174.900 0.043 0.000 1.306 883 G CA -0.469 44.654 45.100 0.039 0.000 0.897 883 G HN 0.465 nan 8.290 nan 0.000 0.520 884 P HA 0.010 nan 4.420 nan 0.000 0.226 884 P C 1.401 178.748 177.300 0.078 0.000 1.153 884 P CA 2.133 65.267 63.100 0.058 0.000 0.777 884 P CB -0.091 31.648 31.700 0.065 0.000 0.794 885 T N -4.336 110.279 114.554 0.102 0.000 3.186 885 T HA 0.156 4.505 4.350 -0.001 0.000 0.257 885 T C 0.737 175.538 174.700 0.168 0.000 1.029 885 T CA -0.393 61.812 62.100 0.175 0.000 0.916 885 T CB -0.748 68.185 68.868 0.109 0.000 1.041 885 T HN -0.037 nan 8.240 nan 0.000 0.562 886 S N 1.445 117.174 115.700 0.048 0.000 2.558 886 S HA 0.098 4.567 4.470 -0.001 0.000 0.291 886 S C 1.410 175.913 174.600 -0.161 0.000 1.306 886 S CA -0.086 58.093 58.200 -0.036 0.000 1.056 886 S CB 0.516 63.684 63.200 -0.054 0.000 0.836 886 S HN 0.644 nan 8.310 nan 0.000 0.504 887 V N 3.764 123.546 119.914 -0.220 0.000 3.649 887 V HA 0.338 4.457 4.120 -0.001 0.000 0.275 887 V C 0.505 176.386 176.094 -0.356 0.000 1.281 887 V CA -0.206 61.868 62.300 -0.378 0.000 1.143 887 V CB -0.409 31.193 31.823 -0.368 0.000 0.892 887 V HN 0.560 nan 8.190 nan 0.000 0.441 888 V N 2.801 122.556 119.914 -0.265 0.000 2.599 888 V HA 0.506 4.625 4.120 -0.001 0.000 0.300 888 V C 1.699 177.689 176.094 -0.173 0.000 1.034 888 V CA 1.414 63.592 62.300 -0.204 0.000 1.115 888 V CB -0.166 31.576 31.823 -0.134 0.000 0.934 888 V HN 0.932 nan 8.190 nan 0.000 0.485 889 G N 4.264 112.979 108.800 -0.142 0.000 2.176 889 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.253 889 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.253 889 G C 0.402 175.231 174.900 -0.118 0.000 0.979 889 G CA 0.413 45.452 45.100 -0.103 0.000 0.641 889 G HN 0.635 nan 8.290 nan 0.000 0.530 890 R N -0.283 120.103 120.500 -0.190 0.000 2.748 890 R HA 0.798 5.137 4.340 -0.001 0.000 0.220 890 R C -0.076 176.161 176.300 -0.105 0.000 1.404 890 R CA -0.182 55.801 56.100 -0.195 0.000 1.039 890 R CB 0.517 30.576 30.300 -0.401 0.000 1.904 890 R HN 0.168 nan 8.270 nan 0.000 0.529 891 S N -0.269 115.393 115.700 -0.063 0.000 2.599 891 S HA 0.445 4.914 4.470 -0.001 0.000 0.294 891 S C -0.959 173.655 174.600 0.023 0.000 1.094 891 S CA -0.788 57.407 58.200 -0.007 0.000 0.931 891 S CB 2.345 65.553 63.200 0.014 0.000 1.093 891 S HN 0.208 nan 8.310 nan 0.000 0.488 892 V N 2.283 122.220 119.914 0.039 0.000 2.483 892 V HA 0.588 4.707 4.120 -0.001 0.000 0.295 892 V C -0.580 175.507 176.094 -0.013 0.000 1.035 892 V CA -0.519 61.803 62.300 0.037 0.000 0.896 892 V CB 1.598 33.478 31.823 0.097 0.000 0.986 892 V HN 0.658 nan 8.190 nan 0.000 0.447 893 V N 5.596 125.483 119.914 -0.045 0.000 2.540 893 V HA 0.515 4.635 4.120 -0.001 0.000 0.302 893 V C -0.516 175.557 176.094 -0.034 0.000 1.035 893 V CA -0.623 61.580 62.300 -0.162 0.000 0.873 893 V CB 1.921 33.437 31.823 -0.512 0.000 0.992 893 V HN 0.722 nan 8.190 nan 0.000 0.428 894 I N 4.266 124.820 120.570 -0.027 0.000 2.359 894 I HA 0.480 4.649 4.170 -0.001 0.000 0.294 894 I C 0.049 176.098 176.117 -0.113 0.000 0.987 894 I CA 0.259 61.590 61.300 0.050 0.000 1.225 894 I CB 0.831 38.869 38.000 0.064 0.000 1.366 894 I HN 0.619 nan 8.210 nan 0.000 0.466 895 H N 5.576 124.676 119.070 0.051 0.000 2.508 895 H HA 0.470 5.026 4.556 -0.001 0.000 0.344 895 H C 0.327 175.678 175.328 0.038 0.000 1.192 895 H CA -0.128 55.958 56.048 0.063 0.000 1.290 895 H CB 1.769 31.598 29.762 0.111 0.000 1.571 895 H HN 0.720 nan 8.280 nan 0.000 0.555 896 A N 1.747 124.668 122.820 0.169 0.000 2.178 896 A HA 0.201 4.520 4.320 -0.001 0.000 0.211 896 A C 1.213 178.855 177.584 0.097 0.000 1.157 896 A CA 0.797 52.893 52.037 0.099 0.000 0.780 896 A CB 0.023 19.067 19.000 0.074 0.000 0.828 896 A HN 0.653 nan 8.150 nan 0.000 0.476 897 G N -1.479 107.399 108.800 0.130 0.000 2.685 897 G HA2 0.491 4.450 3.960 -0.001 0.000 0.298 897 G HA3 0.491 4.450 3.960 -0.001 0.000 0.298 897 G C -0.757 174.189 174.900 0.077 0.000 1.277 897 G CA -0.555 44.596 45.100 0.085 0.000 0.986 897 G HN 0.245 nan 8.290 nan 0.000 0.487 898 Q N -0.112 119.719 119.800 0.052 0.000 2.293 898 Q HA 0.185 4.524 4.340 -0.001 0.000 0.251 898 Q C -0.865 175.167 176.000 0.053 0.000 0.930 898 Q CA -0.503 55.328 55.803 0.047 0.000 0.893 898 Q CB 0.998 29.757 28.738 0.035 0.000 1.215 898 Q HN 0.459 nan 8.270 nan 0.000 0.425 899 D N 2.286 122.732 120.400 0.077 0.000 2.312 899 D HA -0.026 4.614 4.640 -0.001 0.000 0.252 899 D C -0.081 176.285 176.300 0.110 0.000 1.150 899 D CA -0.254 53.823 54.000 0.128 0.000 0.870 899 D CB 1.063 42.005 40.800 0.237 0.000 1.153 899 D HN 0.648 nan 8.370 nan 0.000 0.457 900 D N 3.847 124.305 120.400 0.097 0.000 2.328 900 D HA -0.047 4.592 4.640 -0.001 0.000 0.226 900 D C 1.217 177.569 176.300 0.087 0.000 1.066 900 D CA -0.122 53.920 54.000 0.071 0.000 0.861 900 D CB -0.518 40.307 40.800 0.042 0.000 0.912 900 D HN 0.559 nan 8.370 nan 0.000 0.521 901 L N -1.280 120.034 121.223 0.152 0.000 4.291 901 L HA -0.233 4.107 4.340 -0.001 0.000 0.413 901 L C 1.309 178.204 176.870 0.041 0.000 1.162 901 L CA 0.223 55.109 54.840 0.076 0.000 0.961 901 L CB -2.049 40.016 42.059 0.010 0.000 2.095 901 L HN 0.425 nan 8.230 nan 0.000 0.838 902 G N -0.600 108.298 108.800 0.163 0.000 2.143 902 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.249 902 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.249 902 G C 0.490 175.407 174.900 0.028 0.000 0.981 902 G CA 0.692 45.851 45.100 0.098 0.000 0.665 902 G HN 0.454 nan 8.290 nan 0.000 0.528 903 K N 0.347 120.762 120.400 0.026 0.000 2.397 903 K HA 0.436 4.755 4.320 -0.001 0.000 0.202 903 K C 1.659 178.265 176.600 0.009 0.000 1.022 903 K CA 0.482 56.774 56.287 0.008 0.000 1.141 903 K CB 0.706 33.209 32.500 0.004 0.000 0.857 903 K HN 0.464 nan 8.250 nan 0.000 0.514 904 G N 0.622 109.430 108.800 0.014 0.000 2.543 904 G HA2 -0.004 3.955 3.960 -0.001 0.000 0.290 904 G HA3 -0.004 3.955 3.960 -0.001 0.000 0.290 904 G C 0.295 175.197 174.900 0.002 0.000 1.310 904 G CA -0.429 44.676 45.100 0.008 0.000 1.025 904 G HN 0.160 nan 8.290 nan 0.000 0.502 905 D N -0.478 119.922 120.400 0.000 0.000 2.097 905 D HA -0.100 4.539 4.640 -0.001 0.000 0.197 905 D C 1.190 177.488 176.300 -0.004 0.000 0.984 905 D CA 1.119 55.118 54.000 -0.002 0.000 0.826 905 D CB -1.413 39.386 40.800 -0.002 0.000 0.973 905 D HN 0.356 nan 8.370 nan 0.000 0.460 906 T N 1.894 116.445 114.554 -0.006 0.000 2.939 906 T HA -0.095 4.254 4.350 -0.001 0.000 0.312 906 T C 1.408 176.101 174.700 -0.012 0.000 1.064 906 T CA 0.114 62.208 62.100 -0.010 0.000 1.136 906 T CB 1.509 70.368 68.868 -0.015 0.000 1.035 906 T HN 0.260 nan 8.240 nan 0.000 0.538 907 E N 1.764 121.956 120.200 -0.013 0.000 2.097 907 E HA -0.306 4.043 4.350 -0.001 0.000 0.196 907 E C 1.738 178.322 176.600 -0.027 0.000 1.000 907 E CA 1.864 58.254 56.400 -0.016 0.000 0.804 907 E CB -0.170 29.521 29.700 -0.015 0.000 0.740 907 E HN 0.750 nan 8.360 nan 0.000 0.454 908 E N 0.968 121.148 120.200 -0.033 0.000 2.118 908 E HA -0.148 4.202 4.350 -0.001 0.000 0.195 908 E C 2.090 178.646 176.600 -0.074 0.000 0.992 908 E CA 1.478 57.846 56.400 -0.054 0.000 0.804 908 E CB -0.562 29.112 29.700 -0.044 0.000 0.741 908 E HN 0.248 nan 8.360 nan 0.000 0.458 909 S N -0.681 114.993 115.700 -0.044 0.000 2.370 909 S HA -0.111 4.358 4.470 -0.001 0.000 0.226 909 S C 1.710 176.302 174.600 -0.013 0.000 1.033 909 S CA 1.229 59.411 58.200 -0.030 0.000 1.011 909 S CB -0.265 62.935 63.200 0.001 0.000 0.852 909 S HN 0.397 nan 8.310 nan 0.000 0.457 910 L N -0.070 121.146 121.223 -0.011 0.000 2.610 910 L HA 0.100 4.439 4.340 -0.001 0.000 0.232 910 L C 2.078 178.955 176.870 0.013 0.000 1.149 910 L CA 0.381 55.226 54.840 0.010 0.000 0.872 910 L CB -0.125 41.934 42.059 -0.000 0.000 0.992 910 L HN 0.135 nan 8.230 nan 0.000 0.447 911 K N -0.601 119.761 120.400 -0.063 0.000 2.225 911 K HA 0.111 4.430 4.320 -0.001 0.000 0.204 911 K C 1.898 178.267 176.600 -0.385 0.000 1.047 911 K CA 1.448 57.666 56.287 -0.115 0.000 0.970 911 K CB -0.401 32.020 32.500 -0.131 0.000 0.939 911 K HN 0.207 nan 8.250 nan 0.000 0.472 912 T N -3.959 110.298 114.554 -0.495 0.000 3.004 912 T HA 0.279 4.628 4.350 -0.001 0.000 0.266 912 T C 1.267 175.513 174.700 -0.756 0.000 0.986 912 T CA 0.521 62.198 62.100 -0.705 0.000 0.902 912 T CB 0.607 69.268 68.868 -0.345 0.000 1.118 912 T HN 0.262 nan 8.240 nan 0.000 0.522 913 G N 2.694 111.104 108.800 -0.650 0.000 2.175 913 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.265 913 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.265 913 G C 0.449 175.285 174.900 -0.107 0.000 0.979 913 G CA 0.222 45.166 45.100 -0.260 0.000 0.663 913 G HN 0.656 nan 8.290 nan 0.000 0.533 914 N N -2.146 116.478 118.700 -0.127 0.000 2.725 914 N HA -0.263 4.477 4.740 -0.001 0.000 0.249 914 N C 1.378 176.868 175.510 -0.035 0.000 1.103 914 N CA 1.514 54.529 53.050 -0.058 0.000 0.707 914 N CB -1.356 37.117 38.487 -0.024 0.000 1.043 914 N HN 1.549 nan 8.380 nan 0.000 0.553 915 A N -0.178 122.596 122.820 -0.075 0.000 2.206 915 A HA 0.437 4.756 4.320 -0.001 0.000 0.211 915 A C 1.567 179.172 177.584 0.035 0.000 1.158 915 A CA 1.635 53.633 52.037 -0.066 0.000 0.761 915 A CB -0.170 18.684 19.000 -0.243 0.000 0.801 915 A HN 1.185 nan 8.150 nan 0.000 0.473 916 G N -0.784 108.057 108.800 0.068 0.000 2.593 916 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.237 916 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.237 916 G C -2.601 172.465 174.900 0.276 0.000 1.312 916 G CA -0.346 44.838 45.100 0.140 0.000 0.896 916 G HN 0.370 nan 8.290 nan 0.000 0.574 917 P HA 0.337 nan 4.420 nan 0.000 0.270 917 P C -0.065 177.310 177.300 0.126 0.000 1.227 917 P CA 0.134 63.323 63.100 0.149 0.000 0.788 917 P CB 0.202 31.951 31.700 0.081 0.000 0.926 918 R N 1.978 122.478 120.500 -0.000 0.000 2.664 918 R HA 0.208 4.547 4.340 -0.001 0.000 0.281 918 R C -1.618 174.623 176.300 -0.099 0.000 1.383 918 R CA -1.225 54.777 56.100 -0.164 0.000 1.563 918 R CB 0.424 30.610 30.300 -0.191 0.000 1.131 918 R HN 0.449 nan 8.270 nan 0.000 0.599 919 P HA -0.086 nan 4.420 nan 0.000 0.220 919 P C -0.054 177.222 177.300 -0.041 0.000 1.148 919 P CA 0.998 64.078 63.100 -0.034 0.000 0.803 919 P CB 0.500 32.191 31.700 -0.014 0.000 0.782 920 A N -1.115 121.668 122.820 -0.063 0.000 2.606 920 A HA 0.672 4.991 4.320 -0.001 0.000 0.293 920 A C -0.904 176.642 177.584 -0.062 0.000 1.082 920 A CA -0.217 51.794 52.037 -0.043 0.000 0.685 920 A CB 1.143 20.134 19.000 -0.015 0.000 1.284 920 A HN 0.327 nan 8.150 nan 0.000 0.408 921 c N -1.185 117.393 118.600 -0.037 0.000 3.312 921 c HA 1.011 5.580 4.570 -0.001 0.000 0.332 921 c C -0.047 174.042 174.090 -0.003 0.000 1.340 921 c CA -0.099 56.206 56.329 -0.040 0.000 1.265 921 c CB 1.190 43.646 42.510 -0.090 0.000 1.563 921 c HN 2.381 nan 8.230 nan 0.000 0.471 922 G N 0.211 109.019 108.800 0.013 0.000 2.742 922 G HA2 0.629 4.588 3.960 -0.001 0.000 0.296 922 G HA3 0.629 4.588 3.960 -0.001 0.000 0.296 922 G C -1.415 173.502 174.900 0.029 0.000 1.436 922 G CA -0.511 44.606 45.100 0.029 0.000 0.928 922 G HN 1.253 nan 8.290 nan 0.000 0.520 923 V N 1.837 121.763 119.914 0.020 0.000 2.686 923 V HA 0.239 4.358 4.120 -0.001 0.000 0.295 923 V C 0.604 176.704 176.094 0.010 0.000 1.055 923 V CA -0.184 62.120 62.300 0.006 0.000 1.050 923 V CB 1.228 33.051 31.823 0.001 0.000 0.984 923 V HN 0.543 nan 8.190 nan 0.000 0.482 924 I N 4.181 124.734 120.570 -0.028 0.000 2.379 924 I HA 0.449 4.619 4.170 -0.001 0.000 0.290 924 I C 0.912 176.995 176.117 -0.056 0.000 1.063 924 I CA 0.533 61.803 61.300 -0.050 0.000 1.351 924 I CB 0.664 38.541 38.000 -0.205 0.000 1.410 924 I HN 0.735 nan 8.210 nan 0.000 0.505 925 G N 6.455 115.249 108.800 -0.011 0.000 2.453 925 G HA2 0.592 4.552 3.960 -0.001 0.000 0.323 925 G HA3 0.592 4.552 3.960 -0.001 0.000 0.323 925 G C -0.702 174.195 174.900 -0.005 0.000 1.198 925 G CA -0.767 44.325 45.100 -0.012 0.000 0.959 925 G HN 0.401 nan 8.290 nan 0.000 0.482 926 L N 0.610 121.826 121.223 -0.013 0.000 2.426 926 L HA 0.442 4.781 4.340 -0.001 0.000 0.271 926 L C 0.942 177.819 176.870 0.013 0.000 1.169 926 L CA 0.255 55.093 54.840 -0.003 0.000 0.836 926 L CB 1.528 43.581 42.059 -0.010 0.000 1.112 926 L HN 0.660 nan 8.230 nan 0.000 0.465 927 T N 2.658 117.225 114.554 0.022 0.000 2.598 927 T HA 0.449 4.798 4.350 -0.001 0.000 0.289 927 T C -1.263 173.449 174.700 0.021 0.000 1.056 927 T CA -0.542 61.572 62.100 0.023 0.000 1.088 927 T CB 1.614 70.502 68.868 0.033 0.000 1.519 927 T HN 0.918 nan 8.240 nan 0.000 0.488 928 N N 0.000 118.712 118.700 0.019 0.000 1.763 928 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 928 N CA 0.000 53.060 53.050 0.017 0.000 0.885 928 N CB 0.000 38.494 38.487 0.012 0.000 1.341 928 N HN 0.000 nan 8.380 nan 0.000 0.667