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 2wdb_1_D DATA FIRST_RESID 805 DATA SEQUENCE ASNPSLIRSE SWQVYEGNEA NLLDGDDNTG VWYKTLNGDT SLAGEFIGLD DATA SEQUENCE LGKEIKLDGI RFVIGKNGGG SSDKWNKFKL EYSLDNESWT TIKEYDKTGA DATA SEQUENCE PAGKDVIEES FETPISAKYI RLTNMENINK WLTFSEFAIV SDE 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 805 A HA 0.000 nan 4.320 nan 0.000 0.244 805 A C 0.000 177.580 177.584 -0.006 0.000 1.274 805 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 805 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 806 S N 0.417 116.111 115.700 -0.009 0.000 2.664 806 S HA 0.669 5.139 4.470 -0.001 0.000 0.304 806 S C 0.024 174.623 174.600 -0.002 0.000 1.099 806 S CA -0.104 58.095 58.200 -0.002 0.000 1.003 806 S CB 0.829 64.031 63.200 0.003 0.000 1.092 806 S HN 1.776 nan 8.310 nan 0.000 0.525 807 N N 0.590 119.293 118.700 0.005 0.000 2.329 807 N HA 0.317 5.057 4.740 -0.001 0.000 0.237 807 N C -2.752 172.763 175.510 0.008 0.000 1.258 807 N CA -0.778 52.277 53.050 0.009 0.000 0.866 807 N CB -0.544 37.951 38.487 0.013 0.000 1.102 807 N HN 0.366 nan 8.380 nan 0.000 0.440 808 P HA 0.206 nan 4.420 nan 0.000 0.274 808 P C -0.892 176.421 177.300 0.023 0.000 1.237 808 P CA -0.397 62.712 63.100 0.015 0.000 0.793 808 P CB 0.967 32.684 31.700 0.027 0.000 0.977 809 S N 0.639 116.355 115.700 0.027 0.000 2.546 809 S HA 0.376 4.846 4.470 -0.001 0.000 0.274 809 S C -1.130 173.476 174.600 0.009 0.000 1.121 809 S CA -0.659 57.556 58.200 0.025 0.000 0.887 809 S CB 0.905 64.127 63.200 0.036 0.000 1.094 809 S HN 0.336 nan 8.310 nan 0.000 0.474 810 L N 4.190 125.402 121.223 -0.019 0.000 2.313 810 L HA 0.479 4.819 4.340 -0.001 0.000 0.282 810 L C -1.264 175.560 176.870 -0.077 0.000 1.092 810 L CA 0.009 54.796 54.840 -0.089 0.000 0.831 810 L CB 0.031 42.036 42.059 -0.091 0.000 1.159 810 L HN 0.571 nan 8.230 nan 0.000 0.442 811 I N 6.206 126.722 120.570 -0.090 0.000 2.382 811 I HA 0.404 4.573 4.170 -0.001 0.000 0.286 811 I C -0.064 175.978 176.117 -0.126 0.000 1.002 811 I CA -0.601 60.684 61.300 -0.025 0.000 1.135 811 I CB 1.566 39.638 38.000 0.119 0.000 1.288 811 I HN 0.623 nan 8.210 nan 0.000 0.448 812 R N 3.097 123.387 120.500 -0.350 0.000 2.869 812 R HA 0.579 4.918 4.340 -0.001 0.000 0.263 812 R C -0.577 174.876 176.300 -1.412 0.000 1.066 812 R CA -0.912 54.632 56.100 -0.928 0.000 0.960 812 R CB 0.036 29.806 30.300 -0.883 0.000 1.221 812 R HN 0.306 nan 8.270 nan 0.000 0.474 813 S N 0.559 114.905 115.700 -2.256 0.000 2.552 813 S HA -0.056 4.413 4.470 -0.001 0.000 0.289 813 S C 0.748 174.685 174.600 -1.106 0.000 1.304 813 S CA -0.036 57.087 58.200 -1.795 0.000 1.063 813 S CB 0.487 62.616 63.200 -1.785 0.000 0.848 813 S HN 0.707 nan 8.310 nan 0.000 0.499 814 E N 2.642 122.497 120.200 -0.575 0.000 2.077 814 E HA -0.171 4.179 4.350 -0.001 0.000 0.193 814 E C 1.962 178.426 176.600 -0.226 0.000 0.989 814 E CA 1.515 57.730 56.400 -0.309 0.000 0.800 814 E CB -0.127 29.476 29.700 -0.162 0.000 0.746 814 E HN 0.773 nan 8.360 nan 0.000 0.452 815 S N -0.373 115.212 115.700 -0.192 0.000 2.474 815 S HA -0.088 4.381 4.470 -0.001 0.000 0.235 815 S C 0.489 175.133 174.600 0.074 0.000 0.997 815 S CA -0.090 58.085 58.200 -0.042 0.000 0.949 815 S CB -0.440 62.763 63.200 0.005 0.000 0.766 815 S HN 0.200 nan 8.310 nan 0.000 0.517 816 W N 2.954 124.152 121.300 -0.170 0.000 2.170 816 W HA 0.419 5.079 4.660 -0.001 0.000 0.342 816 W C 0.579 177.045 176.519 -0.087 0.000 1.294 816 W CA -1.261 55.982 57.345 -0.171 0.000 1.246 816 W CB -0.278 28.980 29.460 -0.337 0.000 1.156 816 W HN 0.345 nan 8.180 nan 0.000 0.572 817 Q N 0.850 120.742 119.800 0.154 0.000 2.342 817 Q HA 0.441 4.780 4.340 -0.001 0.000 0.267 817 Q C -0.809 175.274 176.000 0.139 0.000 1.038 817 Q CA -1.086 54.769 55.803 0.087 0.000 0.832 817 Q CB 2.409 31.122 28.738 -0.042 0.000 1.323 817 Q HN 0.099 nan 8.270 nan 0.000 0.448 818 V N 3.203 123.199 119.914 0.136 0.000 2.387 818 V HA -0.030 4.090 4.120 -0.001 0.000 0.260 818 V C -0.113 175.981 176.094 0.000 0.000 1.054 818 V CA 0.306 62.651 62.300 0.075 0.000 0.967 818 V CB -0.306 31.552 31.823 0.057 0.000 1.036 818 V HN 0.798 nan 8.190 nan 0.000 0.481 819 Y N 3.909 124.102 120.300 -0.179 0.000 2.441 819 Y HA 0.335 4.885 4.550 -0.000 0.000 0.288 819 Y C 1.062 176.891 175.900 -0.118 0.000 1.118 819 Y CA 0.683 58.645 58.100 -0.230 0.000 1.215 819 Y CB 0.694 38.866 38.460 -0.481 0.000 1.118 819 Y HN 0.612 nan 8.280 nan 0.000 0.547 820 E N -0.550 119.657 120.200 0.012 0.000 2.383 820 E HA 0.456 4.805 4.350 -0.001 0.000 0.275 820 E C -0.050 176.581 176.600 0.051 0.000 0.918 820 E CA -0.099 56.319 56.400 0.031 0.000 0.764 820 E CB 1.793 31.678 29.700 0.309 0.000 1.252 820 E HN 0.437 nan 8.360 nan 0.000 0.449 821 G N 2.398 111.209 108.800 0.019 0.000 2.569 821 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.259 821 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.259 821 G C -0.612 174.278 174.900 -0.017 0.000 1.263 821 G CA 0.189 45.292 45.100 0.006 0.000 0.928 821 G HN 0.945 nan 8.290 nan 0.000 0.572 822 N N -1.372 117.321 118.700 -0.013 0.000 2.825 822 N HA 0.392 5.132 4.740 -0.001 0.000 0.253 822 N C 0.446 175.962 175.510 0.010 0.000 1.426 822 N CA -0.217 52.828 53.050 -0.007 0.000 0.851 822 N CB 1.436 39.927 38.487 0.005 0.000 1.470 822 N HN 0.559 nan 8.380 nan 0.000 0.517 823 E N -0.080 120.144 120.200 0.040 0.000 2.347 823 E HA -0.074 4.275 4.350 -0.001 0.000 0.196 823 E C 1.610 178.252 176.600 0.070 0.000 1.008 823 E CA 0.919 57.369 56.400 0.084 0.000 0.852 823 E CB -0.032 29.745 29.700 0.128 0.000 0.783 823 E HN 0.642 nan 8.360 nan 0.000 0.505 824 A N 1.780 124.630 122.820 0.050 0.000 2.014 824 A HA -0.139 4.180 4.320 -0.001 0.000 0.218 824 A C 1.737 179.353 177.584 0.053 0.000 1.163 824 A CA 0.861 52.926 52.037 0.046 0.000 0.652 824 A CB -0.230 18.790 19.000 0.034 0.000 0.808 824 A HN 0.095 nan 8.150 nan 0.000 0.449 825 N N 0.224 118.954 118.700 0.051 0.000 2.443 825 N HA -0.048 4.692 4.740 -0.001 0.000 0.184 825 N C 1.215 176.775 175.510 0.083 0.000 1.037 825 N CA 0.790 53.872 53.050 0.054 0.000 0.896 825 N CB -0.336 38.174 38.487 0.039 0.000 0.959 825 N HN 0.541 nan 8.380 nan 0.000 0.442 826 L N -0.438 120.855 121.223 0.117 0.000 2.558 826 L HA 0.124 4.463 4.340 -0.001 0.000 0.225 826 L C 0.769 177.747 176.870 0.180 0.000 1.128 826 L CA 0.454 55.410 54.840 0.193 0.000 0.868 826 L CB 0.054 42.267 42.059 0.256 0.000 1.006 826 L HN 0.080 nan 8.230 nan 0.000 0.454 827 L N -0.330 120.963 121.223 0.116 0.000 3.267 827 L HA 0.127 4.466 4.340 -0.001 0.000 0.289 827 L C 0.573 177.489 176.870 0.076 0.000 1.260 827 L CA -0.155 54.746 54.840 0.102 0.000 1.034 827 L CB 0.257 42.363 42.059 0.079 0.000 1.413 827 L HN 0.108 nan 8.230 nan 0.000 0.594 828 D N -0.858 119.583 120.400 0.068 0.000 2.369 828 D HA 0.090 4.729 4.640 -0.001 0.000 0.211 828 D C 1.415 177.742 176.300 0.044 0.000 1.077 828 D CA 0.514 54.544 54.000 0.050 0.000 0.842 828 D CB 0.514 41.338 40.800 0.041 0.000 0.947 828 D HN 0.135 nan 8.370 nan 0.000 0.509 829 G N 0.546 109.377 108.800 0.052 0.000 2.153 829 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.252 829 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.252 829 G C -0.439 174.479 174.900 0.031 0.000 0.994 829 G CA 0.282 45.408 45.100 0.043 0.000 0.698 829 G HN 0.561 nan 8.290 nan 0.000 0.521 830 D N -0.217 120.201 120.400 0.029 0.000 2.471 830 D HA 0.490 5.130 4.640 -0.001 0.000 0.245 830 D C 0.902 177.210 176.300 0.014 0.000 1.116 830 D CA -0.717 53.294 54.000 0.018 0.000 0.853 830 D CB 0.944 41.754 40.800 0.017 0.000 1.123 830 D HN -0.061 nan 8.370 nan 0.000 0.540 831 D N 1.814 122.217 120.400 0.005 0.000 2.221 831 D HA -0.114 4.526 4.640 -0.001 0.000 0.204 831 D C 0.852 177.145 176.300 -0.012 0.000 0.982 831 D CA 0.864 54.861 54.000 -0.005 0.000 0.857 831 D CB 0.239 41.032 40.800 -0.011 0.000 0.934 831 D HN 0.393 nan 8.370 nan 0.000 0.475 832 N N 0.049 118.744 118.700 -0.009 0.000 2.314 832 N HA -0.007 4.733 4.740 -0.001 0.000 0.200 832 N C 0.079 175.584 175.510 -0.009 0.000 1.135 832 N CA 0.228 53.270 53.050 -0.014 0.000 0.835 832 N CB 0.569 39.048 38.487 -0.012 0.000 0.989 832 N HN 0.237 nan 8.380 nan 0.000 0.478 833 T N -2.539 112.015 114.554 0.000 0.000 2.856 833 T HA 0.805 5.155 4.350 -0.001 0.000 0.283 833 T C 0.307 175.015 174.700 0.013 0.000 1.008 833 T CA -0.742 61.362 62.100 0.007 0.000 0.997 833 T CB 2.718 71.595 68.868 0.016 0.000 0.992 833 T HN 0.077 nan 8.240 nan 0.000 0.454 834 G N 0.258 109.065 108.800 0.012 0.000 2.650 834 G HA2 0.680 4.639 3.960 -0.001 0.000 0.310 834 G HA3 0.680 4.639 3.960 -0.001 0.000 0.310 834 G C -1.709 173.197 174.900 0.010 0.000 1.270 834 G CA -0.225 44.887 45.100 0.020 0.000 0.810 834 G HN 1.252 nan 8.290 nan 0.000 0.493 835 V N -0.790 119.118 119.914 -0.009 0.000 3.087 835 V HA 0.796 4.915 4.120 -0.001 0.000 0.306 835 V C -2.099 173.952 176.094 -0.072 0.000 1.187 835 V CA -0.747 61.503 62.300 -0.084 0.000 0.999 835 V CB 2.317 33.996 31.823 -0.240 0.000 1.049 835 V HN 0.874 nan 8.190 nan 0.000 0.431 836 W N 6.068 127.211 121.300 -0.261 0.000 2.475 836 W HA 0.605 5.264 4.660 -0.001 0.000 0.320 836 W C -1.654 174.732 176.519 -0.222 0.000 1.022 836 W CA -1.612 55.637 57.345 -0.160 0.000 1.240 836 W CB 1.310 30.820 29.460 0.083 0.000 1.328 836 W HN 0.583 nan 8.180 nan 0.000 0.439 837 Y N 4.557 125.005 120.300 0.246 0.000 2.326 837 Y HA 0.201 4.751 4.550 -0.000 0.000 0.337 837 Y C 0.836 176.454 175.900 -0.470 0.000 1.023 837 Y CA -0.631 57.404 58.100 -0.108 0.000 1.143 837 Y CB 1.293 39.602 38.460 -0.251 0.000 1.183 837 Y HN 0.241 nan 8.280 nan 0.000 0.485 838 K N 3.207 123.202 120.400 -0.674 0.000 2.349 838 K HA 0.174 4.493 4.320 -0.001 0.000 0.288 838 K C -0.342 175.755 176.600 -0.838 0.000 1.058 838 K CA -0.335 55.016 56.287 -1.560 0.000 0.953 838 K CB 0.436 32.021 32.500 -1.525 0.000 0.997 838 K HN 0.747 nan 8.250 nan 0.000 0.477 839 T N 2.180 116.236 114.554 -0.829 0.000 2.875 839 T HA 0.388 4.738 4.350 -0.001 0.000 0.284 839 T C 0.576 175.212 174.700 -0.107 0.000 0.995 839 T CA -0.983 60.954 62.100 -0.272 0.000 1.060 839 T CB 0.972 69.776 68.868 -0.106 0.000 0.967 839 T HN 0.442 nan 8.240 nan 0.000 0.476 840 L N 1.215 122.442 121.223 0.007 0.000 2.994 840 L HA 0.480 4.820 4.340 -0.001 0.000 0.198 840 L C 0.718 177.634 176.870 0.076 0.000 1.530 840 L CA -1.403 53.460 54.840 0.038 0.000 1.565 840 L CB -0.077 42.001 42.059 0.032 0.000 2.470 840 L HN 0.723 nan 8.230 nan 0.000 0.564 841 N N 0.856 119.596 118.700 0.067 0.000 2.727 841 N HA -0.182 4.557 4.740 -0.001 0.000 0.249 841 N C 0.561 176.115 175.510 0.075 0.000 1.048 841 N CA 0.956 54.047 53.050 0.068 0.000 0.714 841 N CB -1.334 37.200 38.487 0.077 0.000 0.959 841 N HN 0.980 nan 8.380 nan 0.000 0.544 842 G N 1.073 109.918 108.800 0.074 0.000 2.272 842 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.280 842 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.280 842 G C -0.066 174.898 174.900 0.106 0.000 1.067 842 G CA 0.293 45.440 45.100 0.077 0.000 0.902 842 G HN 0.586 nan 8.290 nan 0.000 0.500 843 D N -1.149 119.345 120.400 0.155 0.000 2.697 843 D HA -0.149 4.490 4.640 -0.001 0.000 0.238 843 D C 0.379 176.793 176.300 0.190 0.000 1.152 843 D CA 1.848 55.998 54.000 0.251 0.000 0.666 843 D CB -1.625 39.320 40.800 0.242 0.000 1.037 843 D HN 0.668 nan 8.370 nan 0.000 0.423 844 T N 0.255 114.901 114.554 0.155 0.000 2.848 844 T HA 0.344 4.694 4.350 -0.001 0.000 0.285 844 T C -0.010 174.791 174.700 0.170 0.000 0.995 844 T CA -0.523 61.664 62.100 0.146 0.000 0.970 844 T CB 2.242 71.179 68.868 0.115 0.000 0.976 844 T HN 0.035 nan 8.240 nan 0.000 0.441 845 S N 3.813 119.639 115.700 0.210 0.000 2.416 845 S HA 0.462 4.932 4.470 -0.001 0.000 0.287 845 S C 0.159 174.908 174.600 0.248 0.000 1.139 845 S CA -0.758 57.623 58.200 0.303 0.000 1.058 845 S CB -0.458 63.036 63.200 0.491 0.000 0.967 845 S HN 0.484 nan 8.310 nan 0.000 0.495 846 L N 3.997 125.342 121.223 0.203 0.000 2.436 846 L HA 0.438 4.778 4.340 -0.001 0.000 0.265 846 L C 1.009 177.920 176.870 0.069 0.000 1.168 846 L CA -0.742 54.169 54.840 0.120 0.000 0.815 846 L CB 0.405 42.522 42.059 0.096 0.000 1.109 846 L HN 0.715 nan 8.230 nan 0.000 0.462 847 A N 1.570 124.404 122.820 0.023 0.000 2.561 847 A HA 0.387 4.706 4.320 -0.001 0.000 0.234 847 A C 1.202 178.766 177.584 -0.033 0.000 1.055 847 A CA 0.650 52.667 52.037 -0.034 0.000 0.756 847 A CB -0.300 18.689 19.000 -0.018 0.000 0.986 847 A HN 1.129 nan 8.150 nan 0.000 0.505 848 G N 1.284 110.036 108.800 -0.079 0.000 2.217 848 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.246 848 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.246 848 G C 0.123 175.043 174.900 0.033 0.000 0.990 848 G CA 0.451 45.520 45.100 -0.051 0.000 0.627 848 G HN 0.896 nan 8.290 nan 0.000 0.522 849 E N -0.329 119.895 120.200 0.040 0.000 2.392 849 E HA 0.588 4.938 4.350 -0.001 0.000 0.256 849 E C 0.079 176.754 176.600 0.125 0.000 1.145 849 E CA 0.344 56.811 56.400 0.110 0.000 0.929 849 E CB 0.424 30.325 29.700 0.335 0.000 0.998 849 E HN 0.782 nan 8.360 nan 0.000 0.442 850 F N -0.638 119.310 119.950 -0.002 0.000 2.693 850 F HA 0.675 5.202 4.527 -0.000 0.000 0.309 850 F C -1.527 174.239 175.800 -0.057 0.000 1.129 850 F CA -1.178 56.818 58.000 -0.007 0.000 0.948 850 F CB 1.102 39.970 39.000 -0.220 0.000 1.315 850 F HN 0.363 nan 8.300 nan 0.000 0.447 851 I N 1.116 121.791 120.570 0.174 0.000 2.775 851 I HA 0.854 5.024 4.170 -0.001 0.000 0.295 851 I C -0.592 175.351 176.117 -0.289 0.000 1.287 851 I CA -0.246 60.916 61.300 -0.231 0.000 1.029 851 I CB 1.937 39.640 38.000 -0.494 0.000 1.282 851 I HN 1.244 nan 8.210 nan 0.000 0.426 852 G N 6.158 114.687 108.800 -0.453 0.000 2.435 852 G HA2 0.362 4.321 3.960 -0.001 0.000 0.228 852 G HA3 0.362 4.321 3.960 -0.001 0.000 0.228 852 G C -2.170 172.574 174.900 -0.260 0.000 1.198 852 G CA -0.764 44.082 45.100 -0.423 0.000 0.948 852 G HN 0.587 nan 8.290 nan 0.000 0.487 853 L N 0.851 122.085 121.223 0.018 0.000 2.386 853 L HA 0.528 4.867 4.340 -0.001 0.000 0.271 853 L C -1.439 175.543 176.870 0.187 0.000 0.993 853 L CA -0.871 54.015 54.840 0.076 0.000 0.819 853 L CB 2.250 44.386 42.059 0.129 0.000 1.294 853 L HN 0.566 nan 8.230 nan 0.000 0.414 854 D N 2.701 123.185 120.400 0.139 0.000 2.329 854 D HA 0.281 4.921 4.640 -0.001 0.000 0.232 854 D C 0.521 176.799 176.300 -0.037 0.000 1.088 854 D CA -0.237 53.807 54.000 0.073 0.000 0.835 854 D CB 1.440 42.347 40.800 0.177 0.000 1.078 854 D HN 0.405 nan 8.370 nan 0.000 0.495 855 L N 3.128 124.275 121.223 -0.126 0.000 2.554 855 L HA 0.198 4.538 4.340 -0.001 0.000 0.226 855 L C 1.874 178.697 176.870 -0.079 0.000 1.137 855 L CA 0.539 55.341 54.840 -0.064 0.000 0.863 855 L CB -0.218 41.810 42.059 -0.050 0.000 0.985 855 L HN 0.782 nan 8.230 nan 0.000 0.451 856 G N 1.018 109.740 108.800 -0.130 0.000 2.199 856 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.254 856 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.254 856 G C 0.253 175.101 174.900 -0.088 0.000 0.982 856 G CA 0.618 45.669 45.100 -0.083 0.000 0.632 856 G HN 0.522 nan 8.290 nan 0.000 0.529 857 K N -0.781 119.549 120.400 -0.117 0.000 2.711 857 K HA 0.571 4.890 4.320 -0.001 0.000 0.294 857 K C -0.973 175.564 176.600 -0.105 0.000 1.037 857 K CA -0.846 55.386 56.287 -0.092 0.000 0.858 857 K CB 0.984 33.455 32.500 -0.049 0.000 1.521 857 K HN 0.157 nan 8.250 nan 0.000 0.386 858 E N 1.690 121.845 120.200 -0.076 0.000 2.344 858 E HA 0.265 4.614 4.350 -0.001 0.000 0.270 858 E C -0.944 175.634 176.600 -0.035 0.000 1.021 858 E CA -0.347 56.018 56.400 -0.059 0.000 0.887 858 E CB 0.546 30.222 29.700 -0.039 0.000 0.997 858 E HN 0.415 nan 8.360 nan 0.000 0.429 859 I N 3.853 124.407 120.570 -0.026 0.000 2.686 859 I HA 0.244 4.413 4.170 -0.001 0.000 0.295 859 I C -0.481 175.635 176.117 -0.002 0.000 1.114 859 I CA -1.048 60.248 61.300 -0.006 0.000 1.038 859 I CB 2.203 40.208 38.000 0.008 0.000 1.238 859 I HN 0.346 nan 8.210 nan 0.000 0.420 860 K N 6.106 126.508 120.400 0.004 0.000 2.262 860 K HA 0.449 4.768 4.320 -0.001 0.000 0.288 860 K C -0.931 175.691 176.600 0.037 0.000 1.090 860 K CA -0.245 56.046 56.287 0.007 0.000 0.918 860 K CB 0.440 32.944 32.500 0.006 0.000 1.139 860 K HN 0.396 nan 8.250 nan 0.000 0.462 861 L N 2.791 124.051 121.223 0.061 0.000 2.326 861 L HA 0.124 4.464 4.340 -0.001 0.000 0.278 861 L C 0.908 177.914 176.870 0.226 0.000 1.092 861 L CA -0.218 54.713 54.840 0.151 0.000 0.810 861 L CB 0.856 43.064 42.059 0.248 0.000 1.153 861 L HN 0.628 nan 8.230 nan 0.000 0.439 862 D N 1.815 122.284 120.400 0.115 0.000 2.379 862 D HA 0.229 4.868 4.640 -0.001 0.000 0.208 862 D C 0.657 176.811 176.300 -0.243 0.000 1.065 862 D CA 0.408 54.432 54.000 0.040 0.000 0.848 862 D CB 1.452 42.246 40.800 -0.010 0.000 0.949 862 D HN 0.761 nan 8.370 nan 0.000 0.509 863 G N 0.777 109.305 108.800 -0.452 0.000 2.322 863 G HA2 0.407 4.367 3.960 -0.001 0.000 0.295 863 G HA3 0.407 4.367 3.960 -0.001 0.000 0.295 863 G C -1.846 172.729 174.900 -0.542 0.000 1.369 863 G CA -0.747 43.732 45.100 -1.034 0.000 0.821 863 G HN 0.065 nan 8.290 nan 0.000 0.536 864 I N -2.840 117.412 120.570 -0.530 0.000 3.074 864 I HA 0.941 5.111 4.170 -0.001 0.000 0.310 864 I C -0.520 175.419 176.117 -0.297 0.000 1.153 864 I CA -1.431 59.668 61.300 -0.336 0.000 0.993 864 I CB 2.581 40.241 38.000 -0.567 0.000 1.237 864 I HN 0.634 nan 8.210 nan 0.000 0.443 865 R N 3.130 123.541 120.500 -0.149 0.000 2.545 865 R HA 0.535 4.875 4.340 -0.001 0.000 0.289 865 R C -2.148 174.266 176.300 0.190 0.000 1.327 865 R CA -0.409 55.670 56.100 -0.036 0.000 1.040 865 R CB 0.730 31.031 30.300 0.002 0.000 1.176 865 R HN 0.552 nan 8.270 nan 0.000 0.518 866 F N 3.366 123.265 119.950 -0.086 0.000 2.427 866 F HA 0.374 4.901 4.527 -0.001 0.000 0.346 866 F C 0.162 175.800 175.800 -0.271 0.000 1.120 866 F CA -1.394 56.428 58.000 -0.297 0.000 1.033 866 F CB 1.994 40.834 39.000 -0.268 0.000 1.126 866 F HN 0.012 nan 8.300 nan 0.000 0.462 867 V N 5.803 125.620 119.914 -0.162 0.000 2.311 867 V HA 0.360 4.480 4.120 -0.001 0.000 0.275 867 V C 0.352 176.372 176.094 -0.123 0.000 1.022 867 V CA -0.668 61.571 62.300 -0.101 0.000 0.830 867 V CB 0.812 32.593 31.823 -0.070 0.000 1.012 867 V HN 0.623 nan 8.190 nan 0.000 0.452 868 I N 2.368 122.901 120.570 -0.062 0.000 2.797 868 I HA 0.970 5.140 4.170 -0.001 0.000 0.310 868 I C 0.799 176.805 176.117 -0.184 0.000 0.990 868 I CA 0.086 61.360 61.300 -0.045 0.000 1.228 868 I CB 1.168 39.129 38.000 -0.066 0.000 1.406 868 I HN 0.826 nan 8.210 nan 0.000 0.534 869 G N 3.059 111.628 108.800 -0.385 0.000 2.752 869 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.234 869 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.234 869 G C -0.781 173.957 174.900 -0.269 0.000 1.367 869 G CA 0.265 45.140 45.100 -0.375 0.000 0.879 869 G HN 1.360 nan 8.290 nan 0.000 0.563 870 K N -1.205 119.031 120.400 -0.274 0.000 2.597 870 K HA 0.515 4.834 4.320 -0.001 0.000 0.282 870 K C -0.901 175.571 176.600 -0.214 0.000 0.975 870 K CA -1.150 55.011 56.287 -0.210 0.000 0.867 870 K CB 0.806 33.180 32.500 -0.210 0.000 1.465 870 K HN 0.505 nan 8.250 nan 0.000 0.417 871 N N 0.242 118.850 118.700 -0.153 0.000 2.503 871 N HA 0.421 5.161 4.740 -0.001 0.000 0.267 871 N C 0.695 176.115 175.510 -0.150 0.000 1.214 871 N CA 1.439 54.409 53.050 -0.134 0.000 0.959 871 N CB 0.929 39.363 38.487 -0.088 0.000 1.142 871 N HN 0.973 nan 8.380 nan 0.000 0.455 872 G N 0.311 109.029 108.800 -0.136 0.000 2.509 872 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.256 872 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.256 872 G C 0.252 175.037 174.900 -0.191 0.000 1.152 872 G CA -0.147 44.880 45.100 -0.121 0.000 0.951 872 G HN 0.849 nan 8.290 nan 0.000 0.559 873 G N 0.091 108.788 108.800 -0.172 0.000 2.265 873 G HA2 0.509 4.469 3.960 -0.001 0.000 0.240 873 G HA3 0.509 4.469 3.960 -0.001 0.000 0.240 873 G C 1.654 176.000 174.900 -0.923 0.000 1.270 873 G CA 1.823 46.758 45.100 -0.276 0.000 0.901 873 G HN 2.597 nan 8.290 nan 0.000 0.507 874 G N 1.033 109.216 108.800 -1.028 0.000 2.160 874 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.251 874 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.251 874 G C 1.534 176.022 174.900 -0.687 0.000 1.008 874 G CA 1.142 45.520 45.100 -1.203 0.000 0.724 874 G HN 1.846 nan 8.290 nan 0.000 0.514 875 S N -1.130 114.304 115.700 -0.443 0.000 2.447 875 S HA 0.107 4.577 4.470 -0.001 0.000 0.233 875 S C 1.888 176.340 174.600 -0.247 0.000 1.006 875 S CA 1.657 59.670 58.200 -0.310 0.000 0.957 875 S CB 0.065 63.137 63.200 -0.213 0.000 0.773 875 S HN 0.585 nan 8.310 nan 0.000 0.507 876 S N 1.199 116.768 115.700 -0.218 0.000 2.557 876 S HA 0.226 4.696 4.470 -0.001 0.000 0.223 876 S C -0.430 174.069 174.600 -0.169 0.000 0.969 876 S CA -0.350 57.756 58.200 -0.156 0.000 0.927 876 S CB 0.024 63.162 63.200 -0.103 0.000 0.806 876 S HN 0.380 nan 8.310 nan 0.000 0.489 877 D N 3.341 123.592 120.400 -0.248 0.000 2.558 877 D HA 0.296 4.936 4.640 -0.001 0.000 0.221 877 D C -0.088 175.986 176.300 -0.376 0.000 1.143 877 D CA 0.362 54.221 54.000 -0.235 0.000 1.010 877 D CB 0.095 40.783 40.800 -0.186 0.000 1.068 877 D HN 0.303 nan 8.370 nan 0.000 0.511 878 K N 0.431 120.652 120.400 -0.299 0.000 2.532 878 K HA 0.316 4.636 4.320 -0.001 0.000 0.265 878 K C -0.557 175.969 176.600 -0.124 0.000 0.948 878 K CA -0.963 55.095 56.287 -0.381 0.000 0.842 878 K CB 1.945 34.282 32.500 -0.273 0.000 1.392 878 K HN 0.030 nan 8.250 nan 0.000 0.436 879 W N 1.656 122.928 121.300 -0.047 0.000 2.158 879 W HA 0.095 4.755 4.660 0.000 0.000 0.339 879 W C 0.898 177.566 176.519 0.248 0.000 1.294 879 W CA -0.203 57.209 57.345 0.112 0.000 1.231 879 W CB -0.268 29.287 29.460 0.159 0.000 1.143 879 W HN 0.787 nan 8.180 nan 0.000 0.571 880 N N 0.962 119.938 118.700 0.460 0.000 2.251 880 N HA -0.049 4.690 4.740 -0.001 0.000 0.181 880 N C -0.128 175.596 175.510 0.356 0.000 1.019 880 N CA 0.919 54.168 53.050 0.332 0.000 0.862 880 N CB 0.160 38.771 38.487 0.208 0.000 0.992 880 N HN 0.144 nan 8.380 nan 0.000 0.429 881 K N 0.513 121.140 120.400 0.378 0.000 2.471 881 K HA 0.353 4.673 4.320 -0.001 0.000 0.252 881 K C -1.571 175.233 176.600 0.340 0.000 0.938 881 K CA -0.534 55.897 56.287 0.240 0.000 0.796 881 K CB 1.801 34.375 32.500 0.123 0.000 1.161 881 K HN 0.018 nan 8.250 nan 0.000 0.425 882 F N -0.186 119.880 119.950 0.193 0.000 2.817 882 F HA 0.551 5.078 4.527 -0.000 0.000 0.317 882 F C -1.766 174.206 175.800 0.287 0.000 1.168 882 F CA -1.286 56.804 58.000 0.150 0.000 0.911 882 F CB 1.165 40.304 39.000 0.232 0.000 1.337 882 F HN 0.282 nan 8.300 nan 0.000 0.464 883 K N 1.300 121.968 120.400 0.447 0.000 2.469 883 K HA 0.738 5.058 4.320 -0.001 0.000 0.254 883 K C -2.316 174.581 176.600 0.496 0.000 0.939 883 K CA -0.945 55.574 56.287 0.387 0.000 0.812 883 K CB 2.784 35.392 32.500 0.179 0.000 1.301 883 K HN 0.897 nan 8.250 nan 0.000 0.433 884 L N 2.200 123.748 121.223 0.541 0.000 2.275 884 L HA 0.369 4.709 4.340 -0.001 0.000 0.288 884 L C -0.881 176.227 176.870 0.397 0.000 1.046 884 L CA 0.541 55.697 54.840 0.526 0.000 0.805 884 L CB 0.710 43.127 42.059 0.596 0.000 1.193 884 L HN 0.873 nan 8.230 nan 0.000 0.426 885 E N 3.946 124.394 120.200 0.413 0.000 2.408 885 E HA 0.575 4.925 4.350 -0.001 0.000 0.275 885 E C -1.697 175.285 176.600 0.637 0.000 0.935 885 E CA -0.893 55.752 56.400 0.410 0.000 0.775 885 E CB 1.659 31.522 29.700 0.272 0.000 1.277 885 E HN 0.545 nan 8.360 nan 0.000 0.455 886 Y N -1.030 119.538 120.300 0.446 0.000 2.669 886 Y HA 0.868 5.418 4.550 -0.001 0.000 0.335 886 Y C -0.810 175.024 175.900 -0.110 0.000 1.116 886 Y CA -1.043 57.233 58.100 0.292 0.000 1.081 886 Y CB 2.147 40.674 38.460 0.111 0.000 1.297 886 Y HN 0.622 nan 8.280 nan 0.000 0.484 887 S N 0.180 115.700 115.700 -0.299 0.000 2.567 887 S HA 0.482 4.952 4.470 -0.001 0.000 0.270 887 S C -1.069 173.451 174.600 -0.133 0.000 1.152 887 S CA -0.563 57.261 58.200 -0.626 0.000 0.835 887 S CB 1.439 63.648 63.200 -1.651 0.000 1.115 887 S HN 0.688 nan 8.310 nan 0.000 0.459 888 L N 2.163 123.317 121.223 -0.116 0.000 2.357 888 L HA 0.394 4.734 4.340 -0.001 0.000 0.211 888 L C 1.184 178.097 176.870 0.072 0.000 1.075 888 L CA 1.457 56.297 54.840 0.001 0.000 0.830 888 L CB -0.405 41.644 42.059 -0.017 0.000 0.996 888 L HN 0.874 nan 8.230 nan 0.000 0.467 889 D N -4.189 116.181 120.400 -0.051 0.000 2.540 889 D HA 0.058 4.698 4.640 -0.001 0.000 0.229 889 D C 0.609 176.769 176.300 -0.234 0.000 1.250 889 D CA -0.123 53.851 54.000 -0.043 0.000 0.817 889 D CB -0.244 40.513 40.800 -0.073 0.000 1.060 889 D HN 0.013 nan 8.370 nan 0.000 0.508 890 N N 0.268 118.651 118.700 -0.528 0.000 2.863 890 N HA -0.217 4.523 4.740 -0.001 0.000 0.245 890 N C 0.397 175.754 175.510 -0.254 0.000 1.001 890 N CA 1.698 54.365 53.050 -0.638 0.000 0.901 890 N CB -0.849 37.191 38.487 -0.746 0.000 1.124 890 N HN 0.589 nan 8.380 nan 0.000 0.582 891 E N -1.949 118.086 120.200 -0.275 0.000 2.357 891 E HA 0.255 4.605 4.350 -0.001 0.000 0.202 891 E C -0.389 176.167 176.600 -0.073 0.000 0.855 891 E CA 0.204 56.547 56.400 -0.095 0.000 1.048 891 E CB 0.285 29.931 29.700 -0.090 0.000 1.037 891 E HN 0.144 nan 8.360 nan 0.000 0.499 892 S N 0.894 116.454 115.700 -0.233 0.000 2.457 892 S HA 0.340 4.809 4.470 -0.001 0.000 0.289 892 S C -1.227 173.122 174.600 -0.417 0.000 1.163 892 S CA -0.551 57.533 58.200 -0.192 0.000 1.078 892 S CB 0.450 63.554 63.200 -0.160 0.000 0.987 892 S HN 0.121 nan 8.310 nan 0.000 0.482 893 W N 1.200 122.393 121.300 -0.178 0.000 2.666 893 W HA 0.507 5.166 4.660 -0.001 0.000 0.334 893 W C -0.140 176.212 176.519 -0.279 0.000 1.051 893 W CA -0.528 56.676 57.345 -0.235 0.000 1.224 893 W CB 1.641 30.995 29.460 -0.177 0.000 1.405 893 W HN 0.340 nan 8.180 nan 0.000 0.513 894 T N 1.767 116.164 114.554 -0.262 0.000 2.824 894 T HA 0.380 4.730 4.350 -0.001 0.000 0.282 894 T C -0.368 174.258 174.700 -0.123 0.000 0.993 894 T CA -0.650 61.280 62.100 -0.283 0.000 0.967 894 T CB 1.238 69.785 68.868 -0.535 0.000 0.960 894 T HN 0.151 nan 8.240 nan 0.000 0.441 895 T N 3.712 118.276 114.554 0.016 0.000 2.780 895 T HA 0.331 4.681 4.350 -0.001 0.000 0.294 895 T C 1.540 176.314 174.700 0.125 0.000 0.949 895 T CA -0.421 61.737 62.100 0.096 0.000 1.074 895 T CB 0.465 69.371 68.868 0.065 0.000 0.910 895 T HN 0.442 nan 8.240 nan 0.000 0.501 896 I N 1.720 122.404 120.570 0.190 0.000 2.296 896 I HA 0.180 4.350 4.170 -0.001 0.000 0.242 896 I C 1.129 177.298 176.117 0.087 0.000 1.087 896 I CA 0.794 62.181 61.300 0.145 0.000 1.393 896 I CB 0.166 38.255 38.000 0.148 0.000 1.093 896 I HN 0.392 nan 8.210 nan 0.000 0.421 897 K N 0.883 121.337 120.400 0.090 0.000 2.523 897 K HA 0.306 4.625 4.320 -0.001 0.000 0.257 897 K C -1.248 175.269 176.600 -0.139 0.000 0.932 897 K CA -0.553 55.686 56.287 -0.081 0.000 0.812 897 K CB 2.387 34.793 32.500 -0.156 0.000 1.326 897 K HN -0.040 nan 8.250 nan 0.000 0.433 898 E N 2.890 122.915 120.200 -0.292 0.000 2.195 898 E HA 0.333 4.683 4.350 -0.001 0.000 0.271 898 E C -1.568 174.744 176.600 -0.479 0.000 0.923 898 E CA -0.625 55.636 56.400 -0.231 0.000 0.790 898 E CB 0.976 30.612 29.700 -0.107 0.000 1.155 898 E HN 0.455 nan 8.360 nan 0.000 0.402 899 Y N 1.473 121.570 120.300 -0.339 0.000 2.485 899 Y HA 0.333 4.883 4.550 -0.000 0.000 0.345 899 Y C -0.375 175.309 175.900 -0.360 0.000 0.998 899 Y CA -1.046 56.781 58.100 -0.456 0.000 1.059 899 Y CB 1.893 39.791 38.460 -0.937 0.000 1.234 899 Y HN 0.414 nan 8.280 nan 0.000 0.461 900 D N 2.193 122.571 120.400 -0.037 0.000 2.440 900 D HA 0.221 4.861 4.640 -0.001 0.000 0.252 900 D C -0.487 175.861 176.300 0.080 0.000 1.180 900 D CA -0.536 53.478 54.000 0.023 0.000 0.894 900 D CB 0.964 41.777 40.800 0.021 0.000 1.111 900 D HN 0.417 nan 8.370 nan 0.000 0.544 901 K N 2.343 122.833 120.400 0.150 0.000 2.576 901 K HA 0.136 4.455 4.320 -0.001 0.000 0.209 901 K C 1.222 177.915 176.600 0.154 0.000 1.049 901 K CA -0.136 56.264 56.287 0.188 0.000 1.140 901 K CB 0.389 33.081 32.500 0.321 0.000 0.871 901 K HN 0.352 nan 8.250 nan 0.000 0.479 902 T N 0.020 114.648 114.554 0.124 0.000 2.737 902 T HA -0.146 4.204 4.350 -0.001 0.000 0.269 902 T C 1.619 176.360 174.700 0.069 0.000 1.040 902 T CA 1.869 64.027 62.100 0.096 0.000 1.142 902 T CB 0.071 68.985 68.868 0.077 0.000 0.861 902 T HN 0.458 nan 8.240 nan 0.000 0.456 903 G N 0.297 109.134 108.800 0.062 0.000 3.337 903 G HA2 0.530 4.490 3.960 -0.001 0.000 0.246 903 G HA3 0.530 4.490 3.960 -0.001 0.000 0.246 903 G C 0.338 175.263 174.900 0.043 0.000 1.131 903 G CA 0.090 45.216 45.100 0.044 0.000 0.773 903 G HN 0.654 nan 8.290 nan 0.000 0.544 904 A N 1.596 124.450 122.820 0.057 0.000 2.445 904 A HA 0.571 4.891 4.320 -0.001 0.000 0.242 904 A C -1.456 176.142 177.584 0.023 0.000 1.075 904 A CA -0.806 51.261 52.037 0.050 0.000 0.777 904 A CB 0.191 19.236 19.000 0.076 0.000 1.013 904 A HN 0.235 nan 8.150 nan 0.000 0.493 905 P HA 0.358 nan 4.420 nan 0.000 0.272 905 P C -0.026 177.259 177.300 -0.026 0.000 1.223 905 P CA -0.011 63.085 63.100 -0.007 0.000 0.784 905 P CB 0.643 32.338 31.700 -0.008 0.000 0.923 906 A N 1.351 124.145 122.820 -0.042 0.000 2.466 906 A HA 0.513 4.833 4.320 -0.001 0.000 0.238 906 A C 0.914 178.449 177.584 -0.083 0.000 1.074 906 A CA 0.968 52.961 52.037 -0.072 0.000 0.774 906 A CB -1.067 17.886 19.000 -0.078 0.000 1.015 906 A HN 1.021 nan 8.150 nan 0.000 0.498 907 G N 0.637 109.366 108.800 -0.119 0.000 2.466 907 G HA2 -0.049 3.911 3.960 -0.001 0.000 0.316 907 G HA3 -0.049 3.911 3.960 -0.001 0.000 0.316 907 G C -0.472 174.356 174.900 -0.121 0.000 1.270 907 G CA -0.285 44.741 45.100 -0.124 0.000 0.982 907 G HN 0.913 nan 8.290 nan 0.000 0.506 908 K N 0.306 120.644 120.400 -0.104 0.000 2.485 908 K HA 0.332 4.652 4.320 -0.001 0.000 0.277 908 K C -0.782 175.783 176.600 -0.058 0.000 0.990 908 K CA 0.580 56.814 56.287 -0.088 0.000 0.994 908 K CB 0.525 32.985 32.500 -0.066 0.000 0.906 908 K HN 0.533 nan 8.250 nan 0.000 0.488 909 D N 2.238 122.609 120.400 -0.049 0.000 2.473 909 D HA 0.127 4.766 4.640 -0.001 0.000 0.253 909 D C -1.205 175.096 176.300 0.002 0.000 1.233 909 D CA -0.577 53.418 54.000 -0.009 0.000 0.908 909 D CB 1.196 42.005 40.800 0.014 0.000 1.170 909 D HN 0.068 nan 8.370 nan 0.000 0.558 910 V N 5.245 125.164 119.914 0.009 0.000 2.397 910 V HA 0.151 4.271 4.120 -0.001 0.000 0.262 910 V C 0.459 176.574 176.094 0.036 0.000 1.047 910 V CA -0.334 61.973 62.300 0.012 0.000 1.003 910 V CB 0.302 32.129 31.823 0.006 0.000 1.037 910 V HN 0.460 nan 8.190 nan 0.000 0.480 911 I N 4.930 125.525 120.570 0.042 0.000 2.256 911 I HA 0.343 4.512 4.170 -0.001 0.000 0.294 911 I C 0.511 176.635 176.117 0.013 0.000 1.127 911 I CA 0.188 61.522 61.300 0.056 0.000 1.247 911 I CB 0.076 38.106 38.000 0.050 0.000 1.460 911 I HN 0.686 nan 8.210 nan 0.000 0.511 912 E N 5.433 125.643 120.200 0.016 0.000 2.158 912 E HA 0.391 4.741 4.350 -0.001 0.000 0.271 912 E C -0.842 175.730 176.600 -0.046 0.000 0.911 912 E CA -0.487 55.886 56.400 -0.044 0.000 0.767 912 E CB 1.380 31.059 29.700 -0.034 0.000 1.120 912 E HN 0.341 nan 8.360 nan 0.000 0.405 913 E N 2.146 122.258 120.200 -0.147 0.000 2.256 913 E HA 0.329 4.679 4.350 -0.001 0.000 0.268 913 E C -1.298 175.033 176.600 -0.447 0.000 0.877 913 E CA -0.681 55.612 56.400 -0.178 0.000 0.757 913 E CB 2.169 31.840 29.700 -0.048 0.000 1.183 913 E HN 0.262 nan 8.360 nan 0.000 0.418 914 S N 2.272 117.779 115.700 -0.323 0.000 2.437 914 S HA 0.520 4.989 4.470 -0.001 0.000 0.305 914 S C -0.366 174.101 174.600 -0.223 0.000 1.109 914 S CA -0.657 57.325 58.200 -0.365 0.000 1.099 914 S CB 0.267 63.372 63.200 -0.159 0.000 1.004 914 S HN 0.275 nan 8.310 nan 0.000 0.475 915 F N 1.994 121.928 119.950 -0.027 0.000 2.371 915 F HA 0.275 4.802 4.527 -0.001 0.000 0.363 915 F C 1.716 177.500 175.800 -0.026 0.000 1.122 915 F CA -0.686 57.294 58.000 -0.032 0.000 1.129 915 F CB 0.664 39.629 39.000 -0.058 0.000 1.173 915 F HN 0.717 nan 8.300 nan 0.000 0.489 916 E N 2.068 122.360 120.200 0.153 0.000 2.070 916 E HA -0.180 4.170 4.350 -0.001 0.000 0.197 916 E C 0.451 177.090 176.600 0.066 0.000 1.004 916 E CA 1.463 57.910 56.400 0.078 0.000 0.805 916 E CB 0.204 29.939 29.700 0.059 0.000 0.744 916 E HN 0.631 nan 8.360 nan 0.000 0.451 917 T N 0.185 114.780 114.554 0.069 0.000 2.797 917 T HA 0.461 4.811 4.350 -0.001 0.000 0.279 917 T C -2.601 172.131 174.700 0.053 0.000 0.991 917 T CA -2.201 59.926 62.100 0.045 0.000 0.979 917 T CB 1.606 70.486 68.868 0.020 0.000 0.943 917 T HN -0.138 nan 8.240 nan 0.000 0.444 918 P HA 0.171 nan 4.420 nan 0.000 0.263 918 P C -0.624 176.653 177.300 -0.038 0.000 1.175 918 P CA 0.016 63.141 63.100 0.042 0.000 0.761 918 P CB 0.273 31.988 31.700 0.025 0.000 0.794 919 I N 1.791 122.300 120.570 -0.102 0.000 2.378 919 I HA 0.155 4.324 4.170 -0.001 0.000 0.291 919 I C 0.212 176.199 176.117 -0.218 0.000 0.992 919 I CA -0.447 60.669 61.300 -0.307 0.000 1.154 919 I CB 1.464 39.009 38.000 -0.760 0.000 1.315 919 I HN 0.179 nan 8.210 nan 0.000 0.448 920 S N 5.343 120.952 115.700 -0.151 0.000 2.465 920 S HA 0.700 5.170 4.470 -0.001 0.000 0.279 920 S C -0.074 174.501 174.600 -0.042 0.000 1.201 920 S CA -0.524 57.634 58.200 -0.069 0.000 1.053 920 S CB 1.069 64.254 63.200 -0.025 0.000 0.953 920 S HN 0.729 nan 8.310 nan 0.000 0.488 921 A N 2.829 125.635 122.820 -0.023 0.000 2.549 921 A HA 0.618 4.938 4.320 -0.001 0.000 0.297 921 A C 0.360 177.933 177.584 -0.019 0.000 1.061 921 A CA -0.767 51.297 52.037 0.046 0.000 0.690 921 A CB 1.385 20.444 19.000 0.099 0.000 1.287 921 A HN 0.723 nan 8.150 nan 0.000 0.402 922 K N -0.138 120.212 120.400 -0.082 0.000 2.276 922 K HA 0.231 4.551 4.320 -0.001 0.000 0.198 922 K C -0.875 175.429 176.600 -0.493 0.000 1.052 922 K CA 0.883 56.963 56.287 -0.345 0.000 0.984 922 K CB 0.110 32.288 32.500 -0.537 0.000 0.836 922 K HN 0.682 nan 8.250 nan 0.000 0.490 923 Y N 0.106 120.422 120.300 0.027 0.000 2.425 923 Y HA 0.500 5.049 4.550 -0.001 0.000 0.344 923 Y C -0.744 175.307 175.900 0.252 0.000 0.969 923 Y CA -1.112 57.057 58.100 0.114 0.000 1.052 923 Y CB 1.877 40.368 38.460 0.051 0.000 1.215 923 Y HN -0.130 nan 8.280 nan 0.000 0.451 924 I N 4.420 125.309 120.570 0.533 0.000 2.644 924 I HA 0.638 4.808 4.170 -0.001 0.000 0.291 924 I C -1.400 175.080 176.117 0.605 0.000 1.180 924 I CA -0.589 61.083 61.300 0.619 0.000 1.040 924 I CB 1.486 39.806 38.000 0.533 0.000 1.255 924 I HN 0.908 nan 8.210 nan 0.000 0.422 925 R N 6.440 127.293 120.500 0.589 0.000 2.734 925 R HA 0.618 4.958 4.340 -0.001 0.000 0.271 925 R C -2.241 174.332 176.300 0.456 0.000 1.021 925 R CA -1.063 55.286 56.100 0.416 0.000 0.893 925 R CB 1.443 31.854 30.300 0.185 0.000 1.244 925 R HN 0.524 nan 8.270 nan 0.000 0.464 926 L N 1.312 122.807 121.223 0.454 0.000 2.295 926 L HA 0.492 4.832 4.340 -0.001 0.000 0.285 926 L C -0.560 176.508 176.870 0.329 0.000 1.035 926 L CA -0.656 54.495 54.840 0.518 0.000 0.806 926 L CB 2.111 44.578 42.059 0.681 0.000 1.214 926 L HN 0.703 nan 8.230 nan 0.000 0.426 927 T N 1.659 116.302 114.554 0.148 0.000 2.841 927 T HA 0.203 4.553 4.350 -0.001 0.000 0.285 927 T C -0.234 174.265 174.700 -0.335 0.000 0.991 927 T CA -0.638 61.391 62.100 -0.118 0.000 0.966 927 T CB 1.339 70.136 68.868 -0.118 0.000 0.962 927 T HN 0.428 nan 8.240 nan 0.000 0.438 928 N N 2.476 120.662 118.700 -0.855 0.000 2.458 928 N HA 0.139 4.879 4.740 -0.001 0.000 0.258 928 N C 0.601 175.925 175.510 -0.311 0.000 1.219 928 N CA 0.226 52.729 53.050 -0.911 0.000 0.902 928 N CB 0.490 38.224 38.487 -1.255 0.000 1.076 928 N HN 0.611 nan 8.380 nan 0.000 0.455 929 M N 0.819 120.336 119.600 -0.137 0.000 2.313 929 M HA 0.185 4.664 4.480 -0.001 0.000 0.273 929 M C -0.178 176.113 176.300 -0.015 0.000 1.049 929 M CA 0.113 55.386 55.300 -0.045 0.000 1.004 929 M CB 0.398 33.002 32.600 0.007 0.000 1.461 929 M HN 0.559 nan 8.290 nan 0.000 0.514 930 E N 1.091 121.286 120.200 -0.008 0.000 2.291 930 E HA 0.209 4.559 4.350 -0.001 0.000 0.276 930 E C -1.188 175.448 176.600 0.060 0.000 0.896 930 E CA -0.581 55.842 56.400 0.038 0.000 0.774 930 E CB 1.325 31.068 29.700 0.072 0.000 1.227 930 E HN 0.093 nan 8.360 nan 0.000 0.413 931 N N 3.789 122.525 118.700 0.061 0.000 2.359 931 N HA 0.061 4.800 4.740 -0.001 0.000 0.261 931 N C -0.455 175.124 175.510 0.114 0.000 1.267 931 N CA 0.749 53.851 53.050 0.087 0.000 0.864 931 N CB 0.478 39.007 38.487 0.069 0.000 1.063 931 N HN 0.522 nan 8.380 nan 0.000 0.474 932 I N 1.697 122.359 120.570 0.154 0.000 2.569 932 I HA 0.169 4.338 4.170 -0.001 0.000 0.290 932 I C -0.708 175.493 176.117 0.141 0.000 1.088 932 I CA -0.789 60.606 61.300 0.158 0.000 1.047 932 I CB 1.291 39.426 38.000 0.225 0.000 1.237 932 I HN 0.209 nan 8.210 nan 0.000 0.421 933 N N 7.674 126.434 118.700 0.100 0.000 3.103 933 N HA 0.210 4.950 4.740 -0.001 0.000 0.305 933 N C -1.155 174.399 175.510 0.073 0.000 1.232 933 N CA 0.250 53.350 53.050 0.083 0.000 1.190 933 N CB -0.036 38.480 38.487 0.048 0.000 1.461 933 N HN 0.460 nan 8.380 nan 0.000 0.538 934 K N -0.197 120.272 120.400 0.114 0.000 2.508 934 K HA 0.314 4.634 4.320 -0.001 0.000 0.260 934 K C -0.482 176.258 176.600 0.233 0.000 0.949 934 K CA -0.777 55.571 56.287 0.102 0.000 0.834 934 K CB 1.645 34.174 32.500 0.048 0.000 1.365 934 K HN -0.008 nan 8.250 nan 0.000 0.437 935 W N 1.755 123.028 121.300 -0.045 0.000 1.777 935 W HA 0.378 5.038 4.660 -0.001 0.000 0.376 935 W C 0.077 176.512 176.519 -0.141 0.000 1.628 935 W CA -0.421 56.887 57.345 -0.061 0.000 1.760 935 W CB -0.073 29.421 29.460 0.056 0.000 1.367 935 W HN 0.283 nan 8.180 nan 0.000 0.722 936 L N 1.069 122.323 121.223 0.051 0.000 2.470 936 L HA 0.408 4.748 4.340 -0.001 0.000 0.268 936 L C -0.202 176.454 176.870 -0.357 0.000 0.964 936 L CA -0.809 53.795 54.840 -0.393 0.000 0.839 936 L CB 1.889 43.503 42.059 -0.741 0.000 1.276 936 L HN 0.332 nan 8.230 nan 0.000 0.403 937 T N -1.151 112.983 114.554 -0.701 0.000 2.855 937 T HA 0.823 5.173 4.350 -0.001 0.000 0.281 937 T C -0.675 173.507 174.700 -0.863 0.000 1.007 937 T CA -0.599 61.133 62.100 -0.613 0.000 1.009 937 T CB 1.651 70.134 68.868 -0.641 0.000 0.983 937 T HN 0.217 nan 8.240 nan 0.000 0.455 938 F N -0.220 119.661 119.950 -0.117 0.000 2.643 938 F HA 0.628 5.155 4.527 -0.001 0.000 0.314 938 F C 1.030 176.804 175.800 -0.043 0.000 1.096 938 F CA -1.053 56.919 58.000 -0.045 0.000 0.953 938 F CB 2.558 41.677 39.000 0.198 0.000 1.345 938 F HN 0.636 nan 8.300 nan 0.000 0.468 939 S N -0.658 115.133 115.700 0.152 0.000 2.882 939 S HA 0.204 4.674 4.470 -0.001 0.000 0.258 939 S C -0.858 173.773 174.600 0.050 0.000 1.081 939 S CA -0.001 58.230 58.200 0.052 0.000 0.886 939 S CB 1.002 64.191 63.200 -0.019 0.000 0.855 939 S HN 0.599 nan 8.310 nan 0.000 0.467 940 E N -0.380 119.793 120.200 -0.046 0.000 2.422 940 E HA 0.504 4.854 4.350 -0.001 0.000 0.289 940 E C -2.301 174.113 176.600 -0.311 0.000 0.985 940 E CA -0.344 56.035 56.400 -0.034 0.000 0.812 940 E CB 0.906 30.600 29.700 -0.010 0.000 1.226 940 E HN 0.087 nan 8.360 nan 0.000 0.419 941 F N 2.174 122.128 119.950 0.006 0.000 2.577 941 F HA 0.807 5.334 4.527 -0.001 0.000 0.344 941 F C 0.018 175.903 175.800 0.141 0.000 1.145 941 F CA -0.484 57.483 58.000 -0.055 0.000 0.996 941 F CB 2.003 40.765 39.000 -0.396 0.000 1.248 941 F HN 0.493 nan 8.300 nan 0.000 0.447 942 A N 3.794 126.882 122.820 0.447 0.000 2.430 942 A HA 0.972 5.291 4.320 -0.001 0.000 0.300 942 A C -0.903 176.892 177.584 0.351 0.000 1.124 942 A CA -0.775 51.452 52.037 0.316 0.000 0.766 942 A CB 1.557 20.664 19.000 0.180 0.000 1.328 942 A HN 0.753 nan 8.150 nan 0.000 0.424 943 I N -1.786 118.916 120.570 0.220 0.000 2.957 943 I HA 0.869 5.038 4.170 -0.001 0.000 0.310 943 I C -1.069 175.087 176.117 0.066 0.000 1.063 943 I CA -1.206 60.185 61.300 0.152 0.000 1.033 943 I CB 2.152 40.254 38.000 0.171 0.000 1.230 943 I HN 0.251 nan 8.210 nan 0.000 0.447 944 V N 2.482 122.404 119.914 0.013 0.000 2.448 944 V HA 0.615 4.735 4.120 -0.001 0.000 0.295 944 V C -0.251 175.846 176.094 0.005 0.000 1.025 944 V CA -0.325 61.968 62.300 -0.012 0.000 0.859 944 V CB 1.324 33.106 31.823 -0.068 0.000 0.988 944 V HN 0.810 nan 8.190 nan 0.000 0.431 945 S N 2.014 117.723 115.700 0.014 0.000 2.750 945 S HA 0.335 4.804 4.470 -0.001 0.000 0.276 945 S C 0.098 174.706 174.600 0.013 0.000 1.165 945 S CA -0.611 57.602 58.200 0.021 0.000 1.047 945 S CB 1.255 64.473 63.200 0.031 0.000 1.056 945 S HN 0.784 nan 8.310 nan 0.000 0.481 946 D N 3.112 123.517 120.400 0.009 0.000 2.264 946 D HA 0.140 4.780 4.640 -0.001 0.000 0.208 946 D C 0.422 176.727 176.300 0.008 0.000 0.966 946 D CA 1.135 55.139 54.000 0.006 0.000 0.864 946 D CB -0.004 40.798 40.800 0.003 0.000 0.933 946 D HN 0.822 nan 8.370 nan 0.000 0.499 947 E N 0.000 120.206 120.200 0.010 0.000 2.725 947 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 947 E CA 0.000 56.406 56.400 0.009 0.000 0.976 947 E CB 0.000 29.705 29.700 0.008 0.000 0.812 947 E HN 0.000 nan 8.360 nan 0.000 0.440