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 3ohx_1_B DATA FIRST_RESID 729 DATA SEQUENCE LDEDIIAEEN IVSRSEFPES WLWNVEDLKE PPKNGISTKL MNIFLKDSIT DATA SEQUENCE TWEILAVSMS DKKGICVADP FEVTVMQDFF IDLRLPYSVV RNEQVEIRAV DATA SEQUENCE LYNYRQNQEL KVRVELLHNP AFCSLATTKR RHQQTVTIPP KSSLSVPYVI DATA SEQUENCE VPLKTGLQEV EVKAAVYHHF ISDGVRKSLK VVPE 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 729 L HA 0.000 nan 4.340 nan 0.000 0.249 729 L C 0.000 176.893 176.870 0.039 0.000 1.165 729 L CA 0.000 54.858 54.840 0.030 0.000 0.813 729 L CB 0.000 42.075 42.059 0.027 0.000 0.961 730 D N -0.598 119.825 120.400 0.039 0.000 2.601 730 D HA 0.076 4.716 4.640 0.000 0.000 0.350 730 D C 0.425 176.754 176.300 0.049 0.000 1.386 730 D CA 0.079 54.109 54.000 0.050 0.000 0.929 730 D CB 0.744 41.567 40.800 0.038 0.000 1.456 730 D HN 0.266 nan 8.370 nan 0.000 0.430 731 E N 0.153 120.373 120.200 0.034 0.000 2.405 731 E HA 0.099 4.449 4.350 0.000 0.000 0.253 731 E C -0.059 176.560 176.600 0.032 0.000 1.257 731 E CA -0.397 56.011 56.400 0.014 0.000 0.960 731 E CB 0.419 30.118 29.700 -0.003 0.000 1.077 731 E HN 0.033 nan 8.360 nan 0.000 0.512 732 D N 1.163 121.574 120.400 0.019 0.000 2.982 732 D HA 0.142 4.783 4.640 0.000 0.000 0.238 732 D C -0.822 175.410 176.300 -0.114 0.000 1.168 732 D CA 0.525 54.562 54.000 0.060 0.000 0.947 732 D CB -0.509 40.420 40.800 0.216 0.000 1.147 732 D HN 0.244 nan 8.370 nan 0.000 0.450 733 I N 0.186 120.603 120.570 -0.255 0.000 3.066 733 I HA 0.210 4.381 4.170 0.000 0.000 0.307 733 I C -1.164 174.710 176.117 -0.406 0.000 1.366 733 I CA -1.007 60.071 61.300 -0.370 0.000 0.972 733 I CB 1.828 39.812 38.000 -0.027 0.000 1.307 733 I HN -0.306 nan 8.210 nan 0.000 0.470 734 I N 3.989 124.332 120.570 -0.379 0.000 2.612 734 I HA 0.544 4.714 4.170 0.000 0.000 0.295 734 I C 0.486 176.553 176.117 -0.084 0.000 1.011 734 I CA 0.050 61.240 61.300 -0.185 0.000 1.326 734 I CB 1.167 39.098 38.000 -0.114 0.000 1.427 734 I HN 0.491 nan 8.210 nan 0.000 0.537 735 A N 3.536 126.345 122.820 -0.018 0.000 2.305 735 A HA 0.333 4.653 4.320 0.000 0.000 0.322 735 A C 1.142 178.729 177.584 0.006 0.000 1.187 735 A CA -0.490 51.546 52.037 -0.002 0.000 0.825 735 A CB 0.576 19.587 19.000 0.018 0.000 1.164 735 A HN 0.842 nan 8.150 nan 0.000 0.498 736 E N 1.181 121.382 120.200 0.002 0.000 2.233 736 E HA -0.259 4.091 4.350 0.000 0.000 0.199 736 E C 0.982 177.593 176.600 0.018 0.000 1.004 736 E CA 2.016 58.422 56.400 0.010 0.000 0.819 736 E CB 0.136 29.841 29.700 0.008 0.000 0.738 736 E HN 0.806 nan 8.360 nan 0.000 0.478 737 E N 0.188 120.400 120.200 0.020 0.000 2.204 737 E HA -0.101 4.249 4.350 0.000 0.000 0.195 737 E C 1.269 177.886 176.600 0.029 0.000 0.990 737 E CA 0.910 57.324 56.400 0.024 0.000 0.821 737 E CB 0.001 29.716 29.700 0.025 0.000 0.750 737 E HN 0.177 nan 8.360 nan 0.000 0.477 738 N N -0.468 118.253 118.700 0.034 0.000 2.171 738 N HA 0.145 4.885 4.740 0.000 0.000 0.212 738 N C -0.496 175.042 175.510 0.047 0.000 1.184 738 N CA -0.009 53.068 53.050 0.044 0.000 0.888 738 N CB 0.855 39.377 38.487 0.059 0.000 1.038 738 N HN 0.114 nan 8.380 nan 0.000 0.517 739 I N 1.826 122.420 120.570 0.040 0.000 2.337 739 I HA 0.137 4.307 4.170 0.000 0.000 0.291 739 I C -0.182 175.959 176.117 0.041 0.000 1.046 739 I CA -0.340 60.987 61.300 0.046 0.000 1.324 739 I CB 1.086 39.112 38.000 0.043 0.000 1.409 739 I HN -0.365 nan 8.210 nan 0.000 0.494 740 V N 6.594 126.534 119.914 0.044 0.000 2.333 740 V HA 0.172 4.292 4.120 0.000 0.000 0.274 740 V C 0.495 176.609 176.094 0.035 0.000 1.028 740 V CA -0.392 61.927 62.300 0.032 0.000 0.851 740 V CB 1.180 33.018 31.823 0.025 0.000 1.000 740 V HN 0.815 nan 8.190 nan 0.000 0.456 741 S N 5.340 121.060 115.700 0.032 0.000 2.596 741 S HA 0.447 4.917 4.470 0.000 0.000 0.260 741 S C 0.211 174.824 174.600 0.021 0.000 1.336 741 S CA -0.681 57.546 58.200 0.044 0.000 0.993 741 S CB 0.587 63.818 63.200 0.052 0.000 0.923 741 S HN 0.676 nan 8.310 nan 0.000 0.567 742 R N 0.548 121.075 120.500 0.044 0.000 2.404 742 R HA 0.443 4.783 4.340 0.000 0.000 0.291 742 R C 0.594 176.856 176.300 -0.062 0.000 1.025 742 R CA -0.085 55.987 56.100 -0.046 0.000 0.991 742 R CB 1.042 31.350 30.300 0.014 0.000 1.053 742 R HN 0.864 nan 8.270 nan 0.000 0.479 743 S N 0.064 115.531 115.700 -0.389 0.000 2.612 743 S HA 0.049 4.519 4.470 0.000 0.000 0.278 743 S C 0.123 174.343 174.600 -0.633 0.000 1.082 743 S CA -0.551 57.478 58.200 -0.285 0.000 1.185 743 S CB 0.362 63.523 63.200 -0.064 0.000 1.077 743 S HN 0.557 nan 8.310 nan 0.000 0.585 744 E N 1.513 121.234 120.200 -0.797 0.000 1.924 744 E HA 0.311 4.662 4.350 0.000 0.000 0.261 744 E C -1.508 174.739 176.600 -0.589 0.000 1.088 744 E CA -0.355 55.730 56.400 -0.525 0.000 0.909 744 E CB 0.051 29.539 29.700 -0.353 0.000 1.112 744 E HN 0.520 nan 8.360 nan 0.000 0.425 745 F N 2.440 122.397 119.950 0.012 0.000 2.434 745 F HA 0.314 4.842 4.527 0.001 0.000 0.316 745 F C -1.901 173.967 175.800 0.114 0.000 1.222 745 F CA -2.266 55.776 58.000 0.071 0.000 1.207 745 F CB 0.022 39.050 39.000 0.046 0.000 1.466 745 F HN 0.177 nan 8.300 nan 0.000 0.545 746 P HA 0.048 nan 4.420 nan 0.000 0.269 746 P C 0.604 178.146 177.300 0.403 0.000 1.217 746 P CA 0.026 63.272 63.100 0.244 0.000 0.783 746 P CB 1.014 32.801 31.700 0.146 0.000 0.898 747 E N -0.597 119.795 120.200 0.319 0.000 2.415 747 E HA 0.073 4.424 4.350 0.000 0.000 0.197 747 E C -0.055 176.775 176.600 0.383 0.000 1.007 747 E CA 0.335 56.926 56.400 0.318 0.000 0.890 747 E CB 0.313 30.119 29.700 0.177 0.000 0.891 747 E HN 0.527 nan 8.360 nan 0.000 0.496 748 S N 0.060 115.979 115.700 0.366 0.000 2.537 748 S HA 0.590 5.061 4.470 0.000 0.000 0.270 748 S C -1.142 173.677 174.600 0.364 0.000 1.142 748 S CA -1.146 57.236 58.200 0.304 0.000 0.870 748 S CB 1.583 64.871 63.200 0.147 0.000 1.112 748 S HN 0.300 nan 8.310 nan 0.000 0.466 749 W N 0.354 121.677 121.300 0.038 0.000 2.826 749 W HA 0.638 5.298 4.660 0.000 0.000 0.410 749 W C -0.882 175.664 176.519 0.045 0.000 1.128 749 W CA -1.114 56.233 57.345 0.002 0.000 1.176 749 W CB -0.091 29.293 29.460 -0.126 0.000 1.475 749 W HN 1.287 nan 8.180 nan 0.000 0.588 750 L N 1.572 122.959 121.223 0.273 0.000 3.608 750 L HA -0.218 4.122 4.340 0.000 0.000 0.422 750 L C 0.045 176.962 176.870 0.079 0.000 1.260 750 L CA 0.257 55.127 54.840 0.048 0.000 0.889 750 L CB -1.359 40.422 42.059 -0.464 0.000 1.821 750 L HN 0.635 nan 8.230 nan 0.000 0.884 751 W N 2.521 123.818 121.300 -0.006 0.000 1.395 751 W HA 0.243 4.903 4.660 0.001 0.000 0.451 751 W C 0.321 176.841 176.519 0.001 0.000 0.619 751 W CA -0.386 56.953 57.345 -0.010 0.000 2.212 751 W CB -0.112 29.358 29.460 0.016 0.000 1.537 751 W HN 0.435 nan 8.180 nan 0.000 0.275 752 N N 0.744 119.399 118.700 -0.074 0.000 2.483 752 N HA 0.468 5.209 4.740 0.000 0.000 0.285 752 N C -1.041 174.374 175.510 -0.159 0.000 1.210 752 N CA -0.660 52.348 53.050 -0.069 0.000 0.931 752 N CB 1.696 40.178 38.487 -0.008 0.000 1.220 752 N HN -0.150 nan 8.380 nan 0.000 0.542 753 V N 0.202 120.055 119.914 -0.102 0.000 2.447 753 V HA 0.427 4.547 4.120 0.000 0.000 0.292 753 V C -0.616 175.437 176.094 -0.068 0.000 1.021 753 V CA -0.756 61.478 62.300 -0.109 0.000 0.850 753 V CB 1.329 33.094 31.823 -0.098 0.000 1.005 753 V HN 0.470 nan 8.190 nan 0.000 0.426 754 E N 2.135 122.292 120.200 -0.072 0.000 2.263 754 E HA 0.634 4.984 4.350 0.000 0.000 0.264 754 E C -1.431 175.138 176.600 -0.051 0.000 0.923 754 E CA -0.767 55.602 56.400 -0.051 0.000 0.802 754 E CB 2.658 32.328 29.700 -0.048 0.000 1.228 754 E HN 0.575 nan 8.360 nan 0.000 0.417 755 D N 1.368 121.745 120.400 -0.039 0.000 2.593 755 D HA 0.274 4.914 4.640 0.000 0.000 0.251 755 D C -0.198 176.082 176.300 -0.033 0.000 1.140 755 D CA -0.449 53.529 54.000 -0.036 0.000 0.855 755 D CB 1.360 42.142 40.800 -0.030 0.000 1.267 755 D HN 0.185 nan 8.370 nan 0.000 0.532 756 L N 3.372 124.574 121.223 -0.035 0.000 2.376 756 L HA 0.121 4.462 4.340 0.000 0.000 0.250 756 L C 1.500 178.354 176.870 -0.027 0.000 1.335 756 L CA 0.165 54.985 54.840 -0.033 0.000 1.214 756 L CB -0.114 41.924 42.059 -0.036 0.000 1.395 756 L HN 0.103 nan 8.230 nan 0.000 0.424 757 K N 0.545 120.931 120.400 -0.023 0.000 2.404 757 K HA 0.097 4.417 4.320 0.000 0.000 0.194 757 K C 0.357 176.946 176.600 -0.018 0.000 1.023 757 K CA -0.035 56.240 56.287 -0.019 0.000 1.094 757 K CB 0.409 32.899 32.500 -0.017 0.000 0.841 757 K HN 0.458 nan 8.250 nan 0.000 0.523 758 E N 1.426 121.614 120.200 -0.020 0.000 2.409 758 E HA 0.031 4.381 4.350 0.000 0.000 0.257 758 E C -2.480 174.109 176.600 -0.018 0.000 1.150 758 E CA -1.726 54.663 56.400 -0.019 0.000 0.942 758 E CB -0.164 29.523 29.700 -0.022 0.000 0.979 758 E HN -0.111 nan 8.360 nan 0.000 0.447 759 P HA 0.127 nan 4.420 nan 0.000 0.269 759 P C -2.415 174.875 177.300 -0.017 0.000 1.263 759 P CA -0.998 62.094 63.100 -0.015 0.000 0.813 759 P CB -0.048 31.644 31.700 -0.013 0.000 0.868 760 P HA 0.042 nan 4.420 nan 0.000 0.265 760 P C -0.400 176.890 177.300 -0.017 0.000 1.187 760 P CA 0.505 63.594 63.100 -0.018 0.000 0.766 760 P CB 0.548 32.238 31.700 -0.016 0.000 0.820 761 K N 2.934 123.324 120.400 -0.018 0.000 2.601 761 K HA 0.221 4.541 4.320 0.000 0.000 0.249 761 K C -0.512 176.078 176.600 -0.017 0.000 0.966 761 K CA -0.693 55.584 56.287 -0.016 0.000 0.827 761 K CB 1.397 33.888 32.500 -0.016 0.000 1.178 761 K HN 0.319 nan 8.250 nan 0.000 0.437 762 N N 1.409 120.100 118.700 -0.015 0.000 2.747 762 N HA -0.197 4.543 4.740 0.000 0.000 0.249 762 N C 0.614 176.114 175.510 -0.016 0.000 1.107 762 N CA 1.466 54.508 53.050 -0.015 0.000 0.707 762 N CB -1.524 36.954 38.487 -0.015 0.000 1.054 762 N HN 1.141 nan 8.380 nan 0.000 0.555 763 G N -1.616 107.175 108.800 -0.016 0.000 2.179 763 G HA2 -0.288 3.672 3.960 0.000 0.000 0.260 763 G HA3 -0.288 3.672 3.960 0.000 0.000 0.260 763 G C -0.215 174.673 174.900 -0.020 0.000 0.977 763 G CA 0.439 45.529 45.100 -0.017 0.000 0.641 763 G HN 0.396 nan 8.290 nan 0.000 0.533 764 I N 1.962 122.518 120.570 -0.022 0.000 2.464 764 I HA 0.398 4.568 4.170 0.000 0.000 0.277 764 I C 0.733 176.833 176.117 -0.028 0.000 1.040 764 I CA -1.121 60.163 61.300 -0.027 0.000 1.153 764 I CB 0.619 38.602 38.000 -0.029 0.000 1.274 764 I HN 0.026 nan 8.210 nan 0.000 0.469 765 S N 3.975 119.658 115.700 -0.029 0.000 2.558 765 S HA 0.304 4.774 4.470 0.000 0.000 0.288 765 S C 0.364 174.942 174.600 -0.036 0.000 1.318 765 S CA 0.376 58.559 58.200 -0.030 0.000 1.056 765 S CB 0.348 63.531 63.200 -0.029 0.000 0.853 765 S HN 0.592 nan 8.310 nan 0.000 0.505 766 T N 4.005 118.537 114.554 -0.035 0.000 2.881 766 T HA 0.386 4.736 4.350 0.000 0.000 0.291 766 T C -0.587 174.089 174.700 -0.040 0.000 0.990 766 T CA -0.737 61.338 62.100 -0.042 0.000 0.976 766 T CB 1.257 70.101 68.868 -0.040 0.000 0.970 766 T HN 0.519 nan 8.240 nan 0.000 0.438 767 K N 3.795 124.167 120.400 -0.046 0.000 2.221 767 K HA 0.621 4.941 4.320 0.000 0.000 0.258 767 K C -1.023 175.549 176.600 -0.046 0.000 0.944 767 K CA -0.844 55.418 56.287 -0.042 0.000 0.823 767 K CB 1.017 33.493 32.500 -0.041 0.000 1.113 767 K HN 0.488 nan 8.250 nan 0.000 0.431 768 L N 5.310 126.511 121.223 -0.038 0.000 2.282 768 L HA 0.425 4.765 4.340 0.000 0.000 0.288 768 L C -0.192 176.659 176.870 -0.033 0.000 1.033 768 L CA -0.607 54.210 54.840 -0.039 0.000 0.807 768 L CB 1.494 43.533 42.059 -0.033 0.000 1.209 768 L HN 0.660 nan 8.230 nan 0.000 0.423 769 M N 3.165 122.744 119.600 -0.035 0.000 2.294 769 M HA 0.282 4.762 4.480 0.000 0.000 0.335 769 M C -0.790 175.490 176.300 -0.032 0.000 1.079 769 M CA -0.645 54.639 55.300 -0.026 0.000 0.982 769 M CB 1.977 34.563 32.600 -0.024 0.000 1.651 769 M HN 0.385 nan 8.290 nan 0.000 0.437 770 N N 4.327 123.010 118.700 -0.029 0.000 2.527 770 N HA 0.472 5.212 4.740 0.000 0.000 0.236 770 N C -1.176 174.286 175.510 -0.079 0.000 0.999 770 N CA -0.284 52.715 53.050 -0.086 0.000 0.935 770 N CB 0.549 38.986 38.487 -0.083 0.000 1.132 770 N HN 0.592 nan 8.380 nan 0.000 0.511 771 I N -0.542 119.962 120.570 -0.110 0.000 2.603 771 I HA 0.611 4.781 4.170 0.000 0.000 0.300 771 I C -1.221 174.814 176.117 -0.136 0.000 1.017 771 I CA -0.905 60.411 61.300 0.027 0.000 1.098 771 I CB 1.418 39.510 38.000 0.154 0.000 1.279 771 I HN 0.123 nan 8.210 nan 0.000 0.437 772 F N 5.516 125.499 119.950 0.054 0.000 2.388 772 F HA 0.493 5.020 4.527 0.000 0.000 0.358 772 F C 0.210 175.902 175.800 -0.180 0.000 1.122 772 F CA -0.683 57.292 58.000 -0.042 0.000 1.056 772 F CB 1.547 40.498 39.000 -0.082 0.000 1.155 772 F HN 0.290 nan 8.300 nan 0.000 0.461 773 L N 4.586 125.810 121.223 0.003 0.000 2.461 773 L HA 0.142 4.482 4.340 0.000 0.000 0.272 773 L C 0.427 177.099 176.870 -0.330 0.000 1.197 773 L CA -0.397 54.345 54.840 -0.164 0.000 0.836 773 L CB 0.376 42.480 42.059 0.075 0.000 1.105 773 L HN 0.488 nan 8.230 nan 0.000 0.477 774 K N 1.378 121.416 120.400 -0.603 0.000 2.090 774 K HA 0.123 4.443 4.320 0.000 0.000 0.250 774 K C 0.363 176.902 176.600 -0.101 0.000 1.004 774 K CA -0.604 55.399 56.287 -0.473 0.000 0.919 774 K CB 0.690 32.736 32.500 -0.756 0.000 1.045 774 K HN 0.399 nan 8.250 nan 0.000 0.471 775 D N 0.498 120.781 120.400 -0.195 0.000 2.263 775 D HA -0.083 4.557 4.640 0.000 0.000 0.208 775 D C -0.021 176.283 176.300 0.007 0.000 0.971 775 D CA 0.822 54.716 54.000 -0.177 0.000 0.867 775 D CB -0.079 40.444 40.800 -0.461 0.000 0.929 775 D HN 0.355 nan 8.370 nan 0.000 0.492 776 S N 0.362 116.170 115.700 0.180 0.000 2.558 776 S HA 0.048 4.519 4.470 0.000 0.000 0.288 776 S C 0.701 175.334 174.600 0.054 0.000 1.318 776 S CA -0.194 58.184 58.200 0.297 0.000 1.056 776 S CB 0.828 64.192 63.200 0.275 0.000 0.853 776 S HN 0.110 nan 8.310 nan 0.000 0.505 777 I N 2.623 123.129 120.570 -0.106 0.000 2.310 777 I HA 0.330 4.500 4.170 0.000 0.000 0.287 777 I C 0.602 176.518 176.117 -0.335 0.000 1.073 777 I CA 0.139 61.276 61.300 -0.272 0.000 1.216 777 I CB 0.583 38.249 38.000 -0.557 0.000 1.415 777 I HN 0.708 nan 8.210 nan 0.000 0.480 778 T N 2.803 117.146 114.554 -0.353 0.000 2.627 778 T HA 0.401 4.751 4.350 0.000 0.000 0.294 778 T C -1.006 173.440 174.700 -0.424 0.000 1.230 778 T CA -0.283 61.565 62.100 -0.419 0.000 1.084 778 T CB 1.705 70.231 68.868 -0.569 0.000 1.693 778 T HN 0.285 nan 8.240 nan 0.000 0.465 779 T N 1.716 116.011 114.554 -0.433 0.000 2.786 779 T HA 0.531 4.882 4.350 0.000 0.000 0.283 779 T C -1.083 173.393 174.700 -0.374 0.000 0.992 779 T CA -0.296 61.605 62.100 -0.331 0.000 0.954 779 T CB 0.394 69.146 68.868 -0.193 0.000 0.934 779 T HN 0.456 nan 8.240 nan 0.000 0.440 780 W N 2.001 123.291 121.300 -0.017 0.000 2.261 780 W HA 0.430 5.090 4.660 0.001 0.000 0.323 780 W C 0.792 177.247 176.519 -0.107 0.000 1.243 780 W CA -0.690 56.648 57.345 -0.011 0.000 1.210 780 W CB 0.620 30.112 29.460 0.053 0.000 1.149 780 W HN 0.614 nan 8.180 nan 0.000 0.562 781 E N 3.954 124.261 120.200 0.177 0.000 2.145 781 E HA 0.373 4.723 4.350 0.000 0.000 0.262 781 E C -1.083 175.533 176.600 0.026 0.000 0.883 781 E CA -0.480 55.947 56.400 0.045 0.000 0.748 781 E CB 0.542 30.260 29.700 0.030 0.000 1.140 781 E HN 0.409 nan 8.360 nan 0.000 0.417 782 I N 5.186 125.754 120.570 -0.002 0.000 2.342 782 I HA 0.229 4.399 4.170 0.000 0.000 0.291 782 I C -0.636 175.506 176.117 0.041 0.000 1.010 782 I CA -0.968 60.328 61.300 -0.007 0.000 1.308 782 I CB 1.024 39.049 38.000 0.041 0.000 1.400 782 I HN 0.505 nan 8.210 nan 0.000 0.488 783 L N 7.458 128.681 121.223 0.001 0.000 2.333 783 L HA 0.803 5.143 4.340 0.000 0.000 0.280 783 L C -0.516 176.334 176.870 -0.034 0.000 1.004 783 L CA -0.449 54.394 54.840 0.005 0.000 0.820 783 L CB 1.372 43.440 42.059 0.015 0.000 1.247 783 L HN 0.644 nan 8.230 nan 0.000 0.416 784 A N 4.929 127.729 122.820 -0.033 0.000 2.342 784 A HA 0.836 5.156 4.320 0.000 0.000 0.323 784 A C -1.280 176.267 177.584 -0.062 0.000 1.125 784 A CA -0.528 51.469 52.037 -0.066 0.000 0.785 784 A CB 1.496 20.459 19.000 -0.062 0.000 1.221 784 A HN 0.551 nan 8.150 nan 0.000 0.463 785 V N 1.826 121.689 119.914 -0.085 0.000 2.680 785 V HA 0.707 4.827 4.120 0.000 0.000 0.309 785 V C 0.314 176.363 176.094 -0.075 0.000 1.052 785 V CA -0.280 61.978 62.300 -0.070 0.000 0.908 785 V CB 2.000 33.782 31.823 -0.068 0.000 1.001 785 V HN 1.111 nan 8.190 nan 0.000 0.431 786 S N 4.753 120.418 115.700 -0.058 0.000 2.503 786 S HA 0.852 5.322 4.470 0.000 0.000 0.301 786 S C -0.887 173.685 174.600 -0.046 0.000 1.087 786 S CA -0.666 57.501 58.200 -0.055 0.000 1.042 786 S CB 1.635 64.806 63.200 -0.048 0.000 1.043 786 S HN 0.667 nan 8.310 nan 0.000 0.489 787 M N 3.720 123.292 119.600 -0.046 0.000 2.142 787 M HA 0.575 5.055 4.480 0.000 0.000 0.299 787 M C -0.855 175.425 176.300 -0.033 0.000 0.960 787 M CA 0.006 55.284 55.300 -0.037 0.000 0.920 787 M CB 1.781 34.358 32.600 -0.039 0.000 1.541 787 M HN 0.785 nan 8.290 nan 0.000 0.429 788 S N 2.312 117.996 115.700 -0.027 0.000 2.538 788 S HA 0.472 4.942 4.470 0.000 0.000 0.288 788 S C 0.100 174.688 174.600 -0.019 0.000 1.108 788 S CA -0.670 57.516 58.200 -0.023 0.000 0.971 788 S CB 0.889 64.075 63.200 -0.023 0.000 1.041 788 S HN 0.797 nan 8.310 nan 0.000 0.483 789 D N 4.004 124.394 120.400 -0.017 0.000 2.312 789 D HA -0.031 4.609 4.640 0.000 0.000 0.211 789 D C 1.275 177.567 176.300 -0.013 0.000 0.964 789 D CA 0.943 54.935 54.000 -0.014 0.000 0.877 789 D CB 0.087 40.880 40.800 -0.012 0.000 0.924 789 D HN 0.534 nan 8.370 nan 0.000 0.515 790 K N 0.019 120.411 120.400 -0.014 0.000 2.021 790 K HA 0.072 4.392 4.320 0.000 0.000 0.205 790 K C 1.599 178.192 176.600 -0.013 0.000 1.047 790 K CA 0.727 57.006 56.287 -0.013 0.000 0.943 790 K CB 0.204 32.696 32.500 -0.013 0.000 0.725 790 K HN -0.008 nan 8.250 nan 0.000 0.439 791 K N -0.099 120.292 120.400 -0.015 0.000 2.373 791 K HA 0.168 4.488 4.320 0.000 0.000 0.200 791 K C 0.782 177.373 176.600 -0.015 0.000 1.054 791 K CA 0.562 56.840 56.287 -0.015 0.000 1.065 791 K CB 1.533 34.023 32.500 -0.017 0.000 0.886 791 K HN 0.360 nan 8.250 nan 0.000 0.546 792 G N 2.224 111.014 108.800 -0.016 0.000 2.512 792 G HA2 -0.291 3.669 3.960 0.000 0.000 0.240 792 G HA3 -0.291 3.669 3.960 0.000 0.000 0.240 792 G C -0.328 174.560 174.900 -0.020 0.000 1.246 792 G CA -0.161 44.929 45.100 -0.016 0.000 0.919 792 G HN 0.221 nan 8.290 nan 0.000 0.577 793 I N -0.471 120.089 120.570 -0.018 0.000 2.797 793 I HA 0.664 4.834 4.170 0.000 0.000 0.310 793 I C 0.197 176.301 176.117 -0.021 0.000 0.990 793 I CA -0.231 61.056 61.300 -0.021 0.000 1.228 793 I CB 1.613 39.602 38.000 -0.018 0.000 1.406 793 I HN 1.214 nan 8.210 nan 0.000 0.534 794 C N 6.400 125.685 119.300 -0.024 0.000 3.146 794 C HA 0.281 4.741 4.460 0.000 0.000 0.382 794 C C -0.766 174.209 174.990 -0.025 0.000 1.060 794 C CA -0.648 58.356 59.018 -0.023 0.000 1.304 794 C CB -0.298 27.426 27.740 -0.026 0.000 1.699 794 C HN 0.531 nan 8.230 nan 0.000 0.532 795 V N 6.511 126.414 119.914 -0.018 0.000 2.359 795 V HA 0.322 4.442 4.120 0.000 0.000 0.248 795 V C 1.424 177.511 176.094 -0.012 0.000 1.091 795 V CA 1.018 63.309 62.300 -0.014 0.000 1.103 795 V CB -0.006 31.814 31.823 -0.006 0.000 1.176 795 V HN 1.074 nan 8.190 nan 0.000 0.488 796 A N 4.983 127.792 122.820 -0.018 0.000 2.583 796 A HA 0.054 4.374 4.320 0.000 0.000 0.231 796 A C 0.634 178.220 177.584 0.004 0.000 1.065 796 A CA -0.125 51.904 52.037 -0.014 0.000 0.760 796 A CB 0.014 19.000 19.000 -0.024 0.000 1.001 796 A HN 0.742 nan 8.150 nan 0.000 0.509 797 D N 1.046 121.453 120.400 0.012 0.000 2.364 797 D HA 0.285 4.925 4.640 0.000 0.000 0.236 797 D C -2.071 174.262 176.300 0.055 0.000 1.221 797 D CA -0.209 53.809 54.000 0.030 0.000 0.891 797 D CB -0.007 40.813 40.800 0.035 0.000 1.190 797 D HN 0.292 nan 8.370 nan 0.000 0.449 798 P HA 0.244 nan 4.420 nan 0.000 0.276 798 P C -0.775 176.622 177.300 0.163 0.000 1.244 798 P CA -0.311 62.840 63.100 0.085 0.000 0.801 798 P CB 0.419 32.149 31.700 0.049 0.000 1.006 799 F N 0.497 120.445 119.950 -0.004 0.000 2.579 799 F HA 0.368 4.895 4.527 0.001 0.000 0.325 799 F C -0.700 175.112 175.800 0.019 0.000 1.162 799 F CA -0.744 57.257 58.000 0.001 0.000 0.946 799 F CB 1.528 40.522 39.000 -0.010 0.000 1.211 799 F HN 0.216 nan 8.300 nan 0.000 0.447 800 E N 4.505 124.402 120.200 -0.505 0.000 2.277 800 E HA 0.635 4.985 4.350 0.000 0.000 0.274 800 E C -1.250 174.942 176.600 -0.680 0.000 1.022 800 E CA -1.054 55.070 56.400 -0.459 0.000 0.853 800 E CB 2.577 32.157 29.700 -0.199 0.000 1.086 800 E HN 0.449 nan 8.360 nan 0.000 0.397 801 V N 2.063 121.762 119.914 -0.359 0.000 2.569 801 V HA 0.225 4.345 4.120 0.000 0.000 0.301 801 V C -0.533 175.552 176.094 -0.015 0.000 1.044 801 V CA -0.865 61.323 62.300 -0.186 0.000 0.874 801 V CB 1.970 33.748 31.823 -0.075 0.000 1.002 801 V HN 0.670 nan 8.190 nan 0.000 0.424 802 T N 4.206 118.745 114.554 -0.025 0.000 2.756 802 T HA 0.489 4.839 4.350 0.000 0.000 0.290 802 T C -0.128 174.583 174.700 0.018 0.000 0.985 802 T CA -0.349 61.731 62.100 -0.034 0.000 0.955 802 T CB 1.361 70.187 68.868 -0.069 0.000 0.930 802 T HN 0.361 nan 8.240 nan 0.000 0.451 803 V N 5.776 125.709 119.914 0.032 0.000 2.406 803 V HA 0.538 4.658 4.120 0.000 0.000 0.272 803 V C 0.150 176.240 176.094 -0.006 0.000 1.043 803 V CA -0.309 62.031 62.300 0.066 0.000 0.915 803 V CB 1.027 32.940 31.823 0.150 0.000 0.988 803 V HN 0.859 nan 8.190 nan 0.000 0.466 804 M N 3.537 123.154 119.600 0.028 0.000 3.372 804 M HA 0.570 5.050 4.480 0.000 0.000 0.292 804 M C -1.663 174.718 176.300 0.136 0.000 1.391 804 M CA -0.636 54.692 55.300 0.046 0.000 0.786 804 M CB 2.853 35.473 32.600 0.033 0.000 1.798 804 M HN 0.664 nan 8.290 nan 0.000 0.442 805 Q N -0.319 119.635 119.800 0.258 0.000 2.527 805 Q HA 0.195 4.535 4.340 0.000 0.000 0.280 805 Q C -1.132 175.051 176.000 0.305 0.000 0.977 805 Q CA -0.575 55.407 55.803 0.298 0.000 0.837 805 Q CB 1.998 30.972 28.738 0.392 0.000 1.454 805 Q HN 0.650 nan 8.270 nan 0.000 0.387 806 D N 0.347 120.881 120.400 0.222 0.000 2.234 806 D HA 0.059 4.699 4.640 0.000 0.000 0.205 806 D C -0.369 176.025 176.300 0.157 0.000 0.962 806 D CA 1.151 55.264 54.000 0.188 0.000 0.855 806 D CB 0.329 41.206 40.800 0.129 0.000 0.951 806 D HN 0.298 nan 8.370 nan 0.000 0.500 807 F N 0.640 120.569 119.950 -0.035 0.000 2.591 807 F HA 0.475 5.002 4.527 0.000 0.000 0.309 807 F C -1.719 174.062 175.800 -0.032 0.000 1.098 807 F CA -1.052 56.843 58.000 -0.177 0.000 0.937 807 F CB 1.247 40.159 39.000 -0.147 0.000 1.250 807 F HN -0.176 nan 8.300 nan 0.000 0.447 808 F N 3.842 123.242 119.950 -0.916 0.000 2.900 808 F HA 0.714 5.241 4.527 0.000 0.000 0.321 808 F C -2.177 173.271 175.800 -0.587 0.000 1.160 808 F CA -2.161 55.446 58.000 -0.657 0.000 0.890 808 F CB 0.499 39.395 39.000 -0.173 0.000 1.334 808 F HN 0.406 nan 8.300 nan 0.000 0.459 809 I N 0.930 121.568 120.570 0.112 0.000 2.562 809 I HA 0.518 4.688 4.170 0.000 0.000 0.301 809 I C -1.193 175.061 176.117 0.228 0.000 1.003 809 I CA -0.657 60.711 61.300 0.113 0.000 1.127 809 I CB 1.657 39.669 38.000 0.020 0.000 1.304 809 I HN 0.515 nan 8.210 nan 0.000 0.446 810 D N 5.071 125.605 120.400 0.223 0.000 2.460 810 D HA 0.287 4.927 4.640 0.000 0.000 0.232 810 D C -1.113 175.213 176.300 0.043 0.000 1.079 810 D CA -0.468 53.613 54.000 0.136 0.000 0.864 810 D CB 1.364 42.337 40.800 0.288 0.000 1.048 810 D HN 0.293 nan 8.370 nan 0.000 0.523 811 L N 5.041 126.247 121.223 -0.029 0.000 2.334 811 L HA 0.323 4.663 4.340 0.000 0.000 0.286 811 L C 0.023 176.853 176.870 -0.067 0.000 1.108 811 L CA -0.064 54.750 54.840 -0.042 0.000 0.875 811 L CB -0.098 41.924 42.059 -0.061 0.000 1.246 811 L HN 0.241 nan 8.230 nan 0.000 0.439 812 R N 5.088 125.570 120.500 -0.029 0.000 2.593 812 R HA 0.282 4.623 4.340 0.000 0.000 0.282 812 R C -0.890 175.397 176.300 -0.022 0.000 1.300 812 R CA -0.834 55.249 56.100 -0.029 0.000 1.221 812 R CB 0.209 30.508 30.300 -0.002 0.000 1.157 812 R HN 0.368 nan 8.270 nan 0.000 0.555 813 L N 3.799 125.001 121.223 -0.036 0.000 2.375 813 L HA 0.421 4.762 4.340 0.000 0.000 0.271 813 L C -1.562 175.312 176.870 0.006 0.000 1.107 813 L CA -2.019 52.809 54.840 -0.019 0.000 0.806 813 L CB 0.249 42.288 42.059 -0.033 0.000 1.146 813 L HN 0.367 nan 8.230 nan 0.000 0.447 814 P HA 0.179 nan 4.420 nan 0.000 0.297 814 P C 0.255 177.612 177.300 0.095 0.000 1.307 814 P CA -0.381 62.756 63.100 0.061 0.000 0.773 814 P CB 0.471 32.205 31.700 0.057 0.000 1.265 815 Y N 0.273 120.574 120.300 0.002 0.000 2.163 815 Y HA -0.019 4.531 4.550 -0.000 0.000 0.288 815 Y C 0.588 176.496 175.900 0.013 0.000 1.136 815 Y CA 1.796 59.898 58.100 0.004 0.000 1.147 815 Y CB -0.092 38.369 38.460 0.003 0.000 0.987 815 Y HN 0.401 nan 8.280 nan 0.000 0.509 816 S N -0.370 115.294 115.700 -0.059 0.000 2.562 816 S HA 0.621 5.092 4.470 0.000 0.000 0.274 816 S C -1.231 173.359 174.600 -0.017 0.000 1.160 816 S CA -0.498 57.625 58.200 -0.130 0.000 0.933 816 S CB 1.146 64.245 63.200 -0.168 0.000 1.100 816 S HN 0.279 nan 8.310 nan 0.000 0.468 817 V N 0.537 120.442 119.914 -0.015 0.000 2.975 817 V HA 0.875 4.995 4.120 0.000 0.000 0.318 817 V C -0.115 175.977 176.094 -0.003 0.000 1.077 817 V CA -1.056 61.252 62.300 0.013 0.000 1.000 817 V CB 1.420 33.272 31.823 0.048 0.000 1.066 817 V HN 0.865 nan 8.190 nan 0.000 0.452 818 V N 1.271 121.188 119.914 0.004 0.000 2.370 818 V HA 0.460 4.580 4.120 0.000 0.000 0.279 818 V C 0.537 176.622 176.094 -0.015 0.000 1.029 818 V CA -0.731 61.565 62.300 -0.008 0.000 0.870 818 V CB 0.912 32.735 31.823 0.000 0.000 0.984 818 V HN 0.964 nan 8.190 nan 0.000 0.451 819 R N 5.062 125.540 120.500 -0.037 0.000 2.481 819 R HA -0.089 4.251 4.340 0.000 0.000 0.291 819 R C 0.616 176.896 176.300 -0.033 0.000 0.934 819 R CA 1.071 57.139 56.100 -0.054 0.000 1.116 819 R CB -0.128 30.131 30.300 -0.067 0.000 0.895 819 R HN 0.942 nan 8.270 nan 0.000 0.410 820 N N 1.045 119.726 118.700 -0.030 0.000 2.979 820 N HA -0.172 4.568 4.740 0.000 0.000 0.234 820 N C -1.187 174.324 175.510 0.001 0.000 0.938 820 N CA 1.360 54.401 53.050 -0.015 0.000 0.961 820 N CB -0.785 37.690 38.487 -0.019 0.000 1.089 820 N HN 0.738 nan 8.380 nan 0.000 0.576 821 E N 0.770 120.975 120.200 0.008 0.000 2.204 821 E HA 0.247 4.597 4.350 0.000 0.000 0.276 821 E C -0.127 176.491 176.600 0.031 0.000 0.974 821 E CA -0.360 56.050 56.400 0.017 0.000 0.815 821 E CB 1.515 31.224 29.700 0.016 0.000 1.119 821 E HN 0.118 nan 8.360 nan 0.000 0.393 822 Q N 2.756 122.574 119.800 0.030 0.000 2.274 822 Q HA 0.347 4.687 4.340 0.000 0.000 0.256 822 Q C -0.572 175.451 176.000 0.038 0.000 0.927 822 Q CA -0.495 55.331 55.803 0.039 0.000 0.939 822 Q CB 1.003 29.759 28.738 0.031 0.000 1.201 822 Q HN 0.431 nan 8.270 nan 0.000 0.426 823 V N 0.416 120.358 119.914 0.048 0.000 3.165 823 V HA 0.668 4.788 4.120 0.000 0.000 0.307 823 V C -1.143 174.976 176.094 0.041 0.000 1.281 823 V CA -0.882 61.443 62.300 0.041 0.000 1.056 823 V CB 1.917 33.767 31.823 0.045 0.000 1.178 823 V HN 0.882 nan 8.190 nan 0.000 0.475 824 E N 0.906 121.127 120.200 0.035 0.000 2.409 824 E HA 0.470 4.820 4.350 0.000 0.000 0.259 824 E C -0.860 175.759 176.600 0.031 0.000 0.932 824 E CA -0.698 55.724 56.400 0.036 0.000 0.809 824 E CB 1.493 31.206 29.700 0.022 0.000 1.341 824 E HN 0.884 nan 8.360 nan 0.000 0.405 825 I N 0.817 121.412 120.570 0.041 0.000 2.662 825 I HA 0.497 4.668 4.170 0.000 0.000 0.291 825 I C -0.270 175.873 176.117 0.043 0.000 1.046 825 I CA -0.769 60.550 61.300 0.032 0.000 1.361 825 I CB 0.840 38.846 38.000 0.010 0.000 1.429 825 I HN 0.244 nan 8.210 nan 0.000 0.558 826 R N 4.456 124.968 120.500 0.021 0.000 2.437 826 R HA 0.605 4.945 4.340 0.000 0.000 0.310 826 R C -0.890 175.418 176.300 0.014 0.000 0.955 826 R CA -0.835 55.266 56.100 0.000 0.000 0.851 826 R CB 1.856 32.142 30.300 -0.023 0.000 1.161 826 R HN 0.875 nan 8.270 nan 0.000 0.446 827 A N 3.563 126.396 122.820 0.023 0.000 2.279 827 A HA 0.424 4.744 4.320 0.000 0.000 0.306 827 A C 0.078 177.636 177.584 -0.044 0.000 1.300 827 A CA -0.593 51.461 52.037 0.029 0.000 0.925 827 A CB 0.512 19.580 19.000 0.113 0.000 1.152 827 A HN 0.424 nan 8.150 nan 0.000 0.544 828 V N 3.846 123.732 119.914 -0.046 0.000 2.383 828 V HA 0.310 4.431 4.120 0.000 0.000 0.275 828 V C -0.391 175.583 176.094 -0.199 0.000 1.036 828 V CA -0.425 61.779 62.300 -0.160 0.000 0.889 828 V CB 0.748 32.480 31.823 -0.152 0.000 0.985 828 V HN 0.675 nan 8.190 nan 0.000 0.459 829 L N 6.024 127.058 121.223 -0.315 0.000 2.265 829 L HA 0.474 4.815 4.340 0.000 0.000 0.289 829 L C -0.569 175.997 176.870 -0.507 0.000 1.033 829 L CA -0.014 54.642 54.840 -0.307 0.000 0.814 829 L CB 0.583 42.553 42.059 -0.148 0.000 1.203 829 L HN 0.489 nan 8.230 nan 0.000 0.423 830 Y N 2.195 122.188 120.300 -0.511 0.000 2.326 830 Y HA 0.369 4.919 4.550 0.000 0.000 0.337 830 Y C 0.498 175.978 175.900 -0.700 0.000 1.023 830 Y CA -0.394 57.277 58.100 -0.715 0.000 1.143 830 Y CB 1.229 39.141 38.460 -0.914 0.000 1.183 830 Y HN 0.537 nan 8.280 nan 0.000 0.485 831 N N 2.934 121.372 118.700 -0.438 0.000 2.626 831 N HA 0.162 4.902 4.740 0.000 0.000 0.242 831 N C -1.385 173.924 175.510 -0.336 0.000 1.005 831 N CA -0.458 52.442 53.050 -0.250 0.000 0.905 831 N CB 0.093 38.515 38.487 -0.108 0.000 1.128 831 N HN 0.550 nan 8.380 nan 0.000 0.512 832 Y N 1.490 121.768 120.300 -0.036 0.000 2.683 832 Y HA 0.337 4.887 4.550 0.000 0.000 0.297 832 Y C 0.665 176.570 175.900 0.009 0.000 1.147 832 Y CA -0.715 57.381 58.100 -0.007 0.000 1.274 832 Y CB 0.315 38.770 38.460 -0.008 0.000 1.143 832 Y HN 0.184 nan 8.280 nan 0.000 0.527 833 R N 1.689 122.245 120.500 0.093 0.000 2.489 833 R HA -0.017 4.323 4.340 0.000 0.000 0.287 833 R C 0.934 177.278 176.300 0.074 0.000 1.053 833 R CA 0.077 56.218 56.100 0.068 0.000 1.036 833 R CB 1.040 31.351 30.300 0.018 0.000 0.966 833 R HN 0.524 nan 8.270 nan 0.000 0.432 834 Q N 2.667 122.512 119.800 0.076 0.000 1.991 834 Q HA -0.257 4.083 4.340 0.000 0.000 0.213 834 Q C 0.331 176.364 176.000 0.055 0.000 1.022 834 Q CA 2.078 57.921 55.803 0.067 0.000 0.877 834 Q CB -0.336 28.438 28.738 0.060 0.000 0.970 834 Q HN 0.702 nan 8.270 nan 0.000 0.414 835 N N -0.247 118.485 118.700 0.053 0.000 2.732 835 N HA 0.202 4.942 4.740 0.000 0.000 0.235 835 N C -1.556 173.984 175.510 0.051 0.000 1.466 835 N CA -0.412 52.665 53.050 0.046 0.000 0.751 835 N CB 0.454 38.966 38.487 0.041 0.000 1.317 835 N HN 0.515 nan 8.380 nan 0.000 0.525 836 Q N -0.971 118.860 119.800 0.051 0.000 2.766 836 Q HA 0.191 4.531 4.340 0.000 0.000 0.240 836 Q C -1.777 174.255 176.000 0.053 0.000 0.993 836 Q CA -0.901 54.939 55.803 0.061 0.000 1.006 836 Q CB 1.018 29.814 28.738 0.097 0.000 1.804 836 Q HN 0.312 nan 8.270 nan 0.000 0.464 837 E N 3.596 123.823 120.200 0.046 0.000 2.373 837 E HA 0.425 4.775 4.350 0.000 0.000 0.263 837 E C -0.665 175.964 176.600 0.048 0.000 1.073 837 E CA -0.558 55.859 56.400 0.029 0.000 0.894 837 E CB 1.244 30.955 29.700 0.018 0.000 1.008 837 E HN 0.538 nan 8.360 nan 0.000 0.420 838 L N 1.740 122.967 121.223 0.007 0.000 2.317 838 L HA 0.379 4.719 4.340 0.000 0.000 0.281 838 L C 0.021 176.871 176.870 -0.034 0.000 1.024 838 L CA -0.895 53.933 54.840 -0.019 0.000 0.810 838 L CB 1.475 43.465 42.059 -0.114 0.000 1.240 838 L HN 0.546 nan 8.230 nan 0.000 0.427 839 K N 2.862 123.246 120.400 -0.027 0.000 2.316 839 K HA 0.578 4.899 4.320 0.000 0.000 0.267 839 K C -1.361 175.109 176.600 -0.217 0.000 1.025 839 K CA -0.455 55.811 56.287 -0.036 0.000 0.896 839 K CB 1.250 33.817 32.500 0.112 0.000 1.124 839 K HN 0.360 nan 8.250 nan 0.000 0.451 840 V N 4.324 124.102 119.914 -0.227 0.000 2.628 840 V HA 0.452 4.572 4.120 0.000 0.000 0.306 840 V C -0.300 175.618 176.094 -0.292 0.000 1.045 840 V CA -1.011 61.096 62.300 -0.323 0.000 0.905 840 V CB 1.512 33.239 31.823 -0.160 0.000 0.997 840 V HN 0.779 nan 8.190 nan 0.000 0.436 841 R N 3.462 123.729 120.500 -0.388 0.000 2.280 841 R HA 0.641 4.981 4.340 0.000 0.000 0.326 841 R C -1.309 174.916 176.300 -0.124 0.000 1.080 841 R CA -0.170 55.795 56.100 -0.224 0.000 1.002 841 R CB 1.340 31.501 30.300 -0.232 0.000 1.136 841 R HN 0.562 nan 8.270 nan 0.000 0.509 842 V N 3.077 122.956 119.914 -0.058 0.000 2.617 842 V HA 0.420 4.540 4.120 0.000 0.000 0.298 842 V C -0.774 175.351 176.094 0.051 0.000 1.048 842 V CA -0.405 61.904 62.300 0.015 0.000 0.964 842 V CB 1.689 33.541 31.823 0.047 0.000 1.004 842 V HN 0.945 nan 8.190 nan 0.000 0.466 843 E N 4.586 124.828 120.200 0.070 0.000 2.313 843 E HA 0.270 4.620 4.350 0.000 0.000 0.280 843 E C -1.968 174.558 176.600 -0.125 0.000 0.898 843 E CA -0.826 55.581 56.400 0.012 0.000 0.803 843 E CB 1.767 31.462 29.700 -0.009 0.000 1.286 843 E HN 0.620 nan 8.360 nan 0.000 0.401 844 L N 5.822 126.805 121.223 -0.400 0.000 2.325 844 L HA 0.329 4.669 4.340 0.000 0.000 0.284 844 L C -1.130 175.586 176.870 -0.257 0.000 1.089 844 L CA -0.086 54.373 54.840 -0.634 0.000 0.836 844 L CB 0.231 41.453 42.059 -1.395 0.000 1.184 844 L HN 0.594 nan 8.230 nan 0.000 0.444 845 L N 4.837 125.958 121.223 -0.170 0.000 2.483 845 L HA 0.136 4.476 4.340 0.000 0.000 0.275 845 L C 0.253 177.104 176.870 -0.031 0.000 1.220 845 L CA 0.316 55.122 54.840 -0.056 0.000 0.833 845 L CB 0.129 42.168 42.059 -0.033 0.000 1.102 845 L HN 0.723 nan 8.230 nan 0.000 0.490 846 H N 2.598 121.646 119.070 -0.037 0.000 2.683 846 H HA 0.272 4.828 4.556 0.000 0.000 0.339 846 H C -0.580 174.757 175.328 0.015 0.000 1.081 846 H CA -0.079 55.963 56.048 -0.010 0.000 1.432 846 H CB 0.486 30.252 29.762 0.007 0.000 1.462 846 H HN 0.515 nan 8.280 nan 0.000 0.557 847 N N 5.920 124.245 118.700 -0.625 0.000 2.504 847 N HA 0.196 4.936 4.740 0.000 0.000 0.280 847 N C -2.094 173.131 175.510 -0.475 0.000 1.052 847 N CA -2.422 50.402 53.050 -0.376 0.000 0.887 847 N CB 1.822 40.340 38.487 0.052 0.000 1.323 847 N HN 0.425 nan 8.380 nan 0.000 0.509 848 P HA -0.159 nan 4.420 nan 0.000 0.217 848 P C 0.497 177.749 177.300 -0.081 0.000 1.148 848 P CA 0.993 64.034 63.100 -0.097 0.000 0.834 848 P CB 0.235 31.971 31.700 0.060 0.000 0.783 849 A N -2.102 120.660 122.820 -0.096 0.000 2.291 849 A HA 0.245 4.565 4.320 0.000 0.000 0.220 849 A C 0.312 177.629 177.584 -0.444 0.000 1.262 849 A CA 0.127 52.026 52.037 -0.229 0.000 0.867 849 A CB -0.993 17.848 19.000 -0.265 0.000 0.888 849 A HN 0.110 nan 8.150 nan 0.000 0.487 850 F N -3.288 116.593 119.950 -0.115 0.000 2.631 850 F HA 0.397 4.924 4.527 -0.000 0.000 0.308 850 F C -0.278 175.471 175.800 -0.085 0.000 1.097 850 F CA -0.862 57.081 58.000 -0.094 0.000 0.952 850 F CB 1.513 40.447 39.000 -0.110 0.000 1.307 850 F HN -0.138 nan 8.300 nan 0.000 0.450 851 C N 3.461 122.860 119.300 0.166 0.000 2.206 851 C HA 0.773 5.234 4.460 0.000 0.000 0.324 851 C C -0.410 174.625 174.990 0.075 0.000 1.120 851 C CA -0.327 58.743 59.018 0.087 0.000 1.546 851 C CB -1.852 25.920 27.740 0.053 0.000 2.023 851 C HN 0.709 nan 8.230 nan 0.000 0.448 852 S N 4.704 120.434 115.700 0.050 0.000 2.634 852 S HA 0.538 5.008 4.470 0.000 0.000 0.296 852 S C 0.354 174.942 174.600 -0.019 0.000 1.104 852 S CA -0.850 57.358 58.200 0.013 0.000 0.920 852 S CB 1.141 64.333 63.200 -0.014 0.000 1.111 852 S HN 0.605 nan 8.310 nan 0.000 0.493 853 L N 0.488 121.637 121.223 -0.122 0.000 2.740 853 L HA 0.084 4.424 4.340 0.000 0.000 0.242 853 L C 1.073 177.874 176.870 -0.115 0.000 1.175 853 L CA 0.556 55.257 54.840 -0.231 0.000 0.859 853 L CB -1.098 40.572 42.059 -0.648 0.000 0.992 853 L HN 0.799 nan 8.230 nan 0.000 0.454 854 A N -0.021 122.809 122.820 0.017 0.000 2.271 854 A HA 0.573 4.894 4.320 0.000 0.000 0.317 854 A C 0.309 178.042 177.584 0.249 0.000 1.245 854 A CA -0.366 51.747 52.037 0.126 0.000 0.857 854 A CB 0.572 19.660 19.000 0.146 0.000 1.175 854 A HN 0.195 nan 8.150 nan 0.000 0.512 855 T N -1.149 113.466 114.554 0.102 0.000 2.949 855 T HA 0.473 4.823 4.350 0.000 0.000 0.287 855 T C 1.410 175.876 174.700 -0.390 0.000 1.034 855 T CA 0.298 62.370 62.100 -0.048 0.000 1.018 855 T CB 0.873 69.718 68.868 -0.039 0.000 1.135 855 T HN 1.085 nan 8.240 nan 0.000 0.532 856 T N -0.444 113.743 114.554 -0.613 0.000 2.760 856 T HA -0.168 4.182 4.350 0.000 0.000 0.269 856 T C 1.390 175.951 174.700 -0.231 0.000 1.047 856 T CA 1.332 63.126 62.100 -0.511 0.000 1.139 856 T CB -0.456 68.241 68.868 -0.285 0.000 0.855 856 T HN 0.739 nan 8.240 nan 0.000 0.471 857 K N 0.082 120.394 120.400 -0.148 0.000 2.266 857 K HA 0.225 4.545 4.320 0.000 0.000 0.209 857 K C 1.361 177.936 176.600 -0.042 0.000 1.065 857 K CA -0.319 55.924 56.287 -0.074 0.000 0.946 857 K CB 0.266 32.735 32.500 -0.051 0.000 1.069 857 K HN 0.165 nan 8.250 nan 0.000 0.472 858 R N 2.655 123.137 120.500 -0.030 0.000 2.389 858 R HA 0.122 4.462 4.340 0.000 0.000 0.295 858 R C -0.494 175.822 176.300 0.027 0.000 1.075 858 R CA -0.022 56.081 56.100 0.005 0.000 1.005 858 R CB 0.608 30.915 30.300 0.012 0.000 0.987 858 R HN 0.098 nan 8.270 nan 0.000 0.452 859 R N 1.581 122.111 120.500 0.050 0.000 2.546 859 R HA 0.156 4.496 4.340 0.000 0.000 0.266 859 R C -0.445 175.951 176.300 0.160 0.000 1.086 859 R CA -0.716 55.434 56.100 0.083 0.000 1.160 859 R CB 0.499 30.834 30.300 0.059 0.000 1.138 859 R HN 0.520 nan 8.270 nan 0.000 0.567 860 H N 1.640 120.733 119.070 0.037 0.000 2.725 860 H HA 0.150 4.706 4.556 0.000 0.000 0.283 860 H C -1.183 174.214 175.328 0.115 0.000 1.110 860 H CA -0.533 55.559 56.048 0.074 0.000 1.289 860 H CB 0.305 30.119 29.762 0.086 0.000 1.400 860 H HN 0.434 nan 8.280 nan 0.000 0.493 861 Q N 2.981 122.773 119.800 -0.013 0.000 2.387 861 Q HA 0.520 4.860 4.340 0.000 0.000 0.273 861 Q C -0.990 174.950 176.000 -0.100 0.000 1.089 861 Q CA -1.383 54.375 55.803 -0.075 0.000 0.824 861 Q CB 2.640 31.370 28.738 -0.013 0.000 1.367 861 Q HN 0.421 nan 8.270 nan 0.000 0.443 862 Q N 0.220 119.951 119.800 -0.114 0.000 2.333 862 Q HA 0.630 4.971 4.340 0.000 0.000 0.266 862 Q C -0.999 174.967 176.000 -0.057 0.000 1.053 862 Q CA -0.563 55.190 55.803 -0.083 0.000 0.890 862 Q CB 2.147 30.811 28.738 -0.124 0.000 1.337 862 Q HN 0.628 nan 8.270 nan 0.000 0.474 863 T N 0.826 115.357 114.554 -0.038 0.000 2.847 863 T HA 0.631 4.981 4.350 0.000 0.000 0.291 863 T C -1.048 173.632 174.700 -0.033 0.000 0.998 863 T CA -0.586 61.496 62.100 -0.030 0.000 0.967 863 T CB 0.605 69.492 68.868 0.031 0.000 0.954 863 T HN 0.422 nan 8.240 nan 0.000 0.441 864 V N 1.195 121.076 119.914 -0.055 0.000 3.074 864 V HA 0.839 4.960 4.120 0.000 0.000 0.314 864 V C -0.155 175.911 176.094 -0.046 0.000 1.117 864 V CA -0.935 61.334 62.300 -0.052 0.000 1.014 864 V CB 2.160 33.939 31.823 -0.072 0.000 1.057 864 V HN 0.681 nan 8.190 nan 0.000 0.438 865 T N 2.793 117.324 114.554 -0.039 0.000 2.786 865 T HA 0.700 5.050 4.350 0.000 0.000 0.283 865 T C -0.477 174.195 174.700 -0.046 0.000 0.992 865 T CA -0.067 62.014 62.100 -0.031 0.000 0.954 865 T CB 0.641 69.501 68.868 -0.013 0.000 0.934 865 T HN 0.576 nan 8.240 nan 0.000 0.440 866 I N 5.840 126.381 120.570 -0.049 0.000 2.354 866 I HA 0.370 4.540 4.170 0.000 0.000 0.292 866 I C -2.204 173.881 176.117 -0.053 0.000 0.989 866 I CA -2.682 58.578 61.300 -0.067 0.000 1.188 866 I CB 1.518 39.472 38.000 -0.076 0.000 1.342 866 I HN 0.323 nan 8.210 nan 0.000 0.457 867 P HA 0.151 nan 4.420 nan 0.000 0.271 867 P C -2.542 174.729 177.300 -0.047 0.000 1.238 867 P CA -0.848 62.229 63.100 -0.039 0.000 0.794 867 P CB -0.246 31.431 31.700 -0.037 0.000 0.959 868 P HA 0.184 nan 4.420 nan 0.000 0.278 868 P C -0.799 176.486 177.300 -0.025 0.000 1.258 868 P CA -0.460 62.627 63.100 -0.022 0.000 0.811 868 P CB 0.214 31.920 31.700 0.010 0.000 1.063 869 K N -0.737 119.653 120.400 -0.017 0.000 3.490 869 K HA -0.094 4.226 4.320 0.000 0.000 0.273 869 K C -0.068 176.506 176.600 -0.044 0.000 0.916 869 K CA 0.725 57.023 56.287 0.020 0.000 0.718 869 K CB -2.306 30.244 32.500 0.083 0.000 1.477 869 K HN 0.781 nan 8.250 nan 0.000 0.452 870 S N -2.300 113.298 115.700 -0.171 0.000 2.654 870 S HA 0.515 4.985 4.470 0.000 0.000 0.267 870 S C -1.070 173.362 174.600 -0.280 0.000 1.151 870 S CA -0.646 57.454 58.200 -0.167 0.000 0.873 870 S CB 1.454 64.602 63.200 -0.086 0.000 1.181 870 S HN 0.355 nan 8.310 nan 0.000 0.489 871 S N 0.530 116.066 115.700 -0.273 0.000 2.482 871 S HA 0.778 5.249 4.470 0.000 0.000 0.303 871 S C -1.214 173.191 174.600 -0.325 0.000 1.091 871 S CA -0.722 57.194 58.200 -0.474 0.000 1.057 871 S CB 1.356 64.163 63.200 -0.655 0.000 1.031 871 S HN 0.964 nan 8.310 nan 0.000 0.485 872 L N 2.123 123.151 121.223 -0.324 0.000 2.307 872 L HA 0.649 4.989 4.340 0.000 0.000 0.284 872 L C -0.055 176.676 176.870 -0.232 0.000 1.023 872 L CA -0.131 54.576 54.840 -0.222 0.000 0.810 872 L CB 1.712 43.675 42.059 -0.160 0.000 1.231 872 L HN 0.826 nan 8.230 nan 0.000 0.423 873 S N 3.062 118.652 115.700 -0.183 0.000 2.525 873 S HA 0.704 5.174 4.470 0.000 0.000 0.278 873 S C -0.800 173.704 174.600 -0.159 0.000 1.234 873 S CA -0.474 57.629 58.200 -0.162 0.000 1.058 873 S CB 0.785 63.909 63.200 -0.126 0.000 0.983 873 S HN 0.427 nan 8.310 nan 0.000 0.495 874 V N 7.598 127.408 119.914 -0.172 0.000 2.357 874 V HA 0.344 4.464 4.120 0.000 0.000 0.281 874 V C -2.455 173.449 176.094 -0.318 0.000 1.015 874 V CA -1.897 60.248 62.300 -0.259 0.000 0.827 874 V CB 1.366 33.020 31.823 -0.282 0.000 1.018 874 V HN 0.672 nan 8.190 nan 0.000 0.432 875 P HA 0.241 nan 4.420 nan 0.000 0.268 875 P C -1.303 175.778 177.300 -0.364 0.000 1.204 875 P CA 0.178 63.150 63.100 -0.213 0.000 0.768 875 P CB 0.189 31.809 31.700 -0.133 0.000 0.842 876 Y N 1.347 121.647 120.300 -0.000 0.000 2.329 876 Y HA 0.350 4.900 4.550 0.000 0.000 0.328 876 Y C 0.078 175.984 175.900 0.011 0.000 0.992 876 Y CA -1.134 56.983 58.100 0.029 0.000 1.151 876 Y CB 1.661 40.122 38.460 0.002 0.000 1.150 876 Y HN 0.136 nan 8.280 nan 0.000 0.450 877 V N 5.450 125.469 119.914 0.175 0.000 2.481 877 V HA 0.857 4.977 4.120 0.000 0.000 0.286 877 V C -0.371 175.775 176.094 0.086 0.000 1.042 877 V CA -0.362 61.996 62.300 0.097 0.000 0.928 877 V CB 0.721 32.582 31.823 0.063 0.000 0.986 877 V HN 0.701 nan 8.190 nan 0.000 0.462 878 I N 2.997 123.608 120.570 0.068 0.000 3.354 878 I HA 0.894 5.064 4.170 0.000 0.000 0.316 878 I C -1.335 174.850 176.117 0.113 0.000 1.182 878 I CA -1.253 60.093 61.300 0.077 0.000 0.942 878 I CB 2.429 40.443 38.000 0.023 0.000 1.299 878 I HN 0.441 nan 8.210 nan 0.000 0.473 879 V N 1.776 121.791 119.914 0.168 0.000 2.567 879 V HA 0.425 4.545 4.120 0.000 0.000 0.298 879 V C -2.602 173.590 176.094 0.164 0.000 1.047 879 V CA -1.345 61.035 62.300 0.133 0.000 0.880 879 V CB 1.871 33.735 31.823 0.067 0.000 1.009 879 V HN 0.626 nan 8.190 nan 0.000 0.429 880 P HA 0.330 nan 4.420 nan 0.000 0.271 880 P C 0.343 177.519 177.300 -0.208 0.000 1.216 880 P CA 0.080 63.082 63.100 -0.163 0.000 0.771 880 P CB 0.940 32.591 31.700 -0.082 0.000 0.864 881 L N 1.537 122.554 121.223 -0.342 0.000 2.749 881 L HA 0.239 4.579 4.340 0.000 0.000 0.242 881 L C 0.578 177.335 176.870 -0.189 0.000 1.103 881 L CA 0.448 55.167 54.840 -0.202 0.000 0.906 881 L CB 0.025 41.990 42.059 -0.158 0.000 1.228 881 L HN 0.334 nan 8.230 nan 0.000 0.517 882 K N 0.529 120.777 120.400 -0.252 0.000 2.468 882 K HA 0.399 4.719 4.320 0.000 0.000 0.252 882 K C -0.121 176.377 176.600 -0.170 0.000 0.932 882 K CA -0.531 55.649 56.287 -0.178 0.000 0.794 882 K CB 2.111 34.515 32.500 -0.160 0.000 1.241 882 K HN -0.105 nan 8.250 nan 0.000 0.428 883 T N -0.633 113.853 114.554 -0.114 0.000 2.589 883 T HA 0.338 4.689 4.350 0.000 0.000 0.342 883 T C 0.978 175.623 174.700 -0.092 0.000 1.044 883 T CA 0.404 62.448 62.100 -0.094 0.000 1.020 883 T CB 0.061 68.890 68.868 -0.065 0.000 1.070 883 T HN 0.968 nan 8.240 nan 0.000 0.524 884 G N -0.150 108.606 108.800 -0.073 0.000 2.601 884 G HA2 -0.103 3.857 3.960 0.000 0.000 0.252 884 G HA3 -0.103 3.857 3.960 0.000 0.000 0.252 884 G C -0.647 174.212 174.900 -0.069 0.000 1.294 884 G CA -0.097 44.965 45.100 -0.063 0.000 0.912 884 G HN 1.132 nan 8.290 nan 0.000 0.574 885 L N 1.467 122.659 121.223 -0.051 0.000 2.295 885 L HA 0.481 4.822 4.340 0.000 0.000 0.288 885 L C 0.455 177.314 176.870 -0.019 0.000 1.079 885 L CA -0.137 54.683 54.840 -0.034 0.000 0.830 885 L CB 0.825 42.871 42.059 -0.021 0.000 1.200 885 L HN 0.581 nan 8.230 nan 0.000 0.438 886 Q N 3.355 123.157 119.800 0.003 0.000 2.241 886 Q HA 0.441 4.781 4.340 0.000 0.000 0.262 886 Q C -0.616 175.515 176.000 0.218 0.000 1.014 886 Q CA -0.480 55.367 55.803 0.073 0.000 0.885 886 Q CB 2.173 30.856 28.738 -0.092 0.000 1.311 886 Q HN 0.624 nan 8.270 nan 0.000 0.461 887 E N 0.277 120.664 120.200 0.312 0.000 2.244 887 E HA 0.428 4.778 4.350 0.000 0.000 0.260 887 E C -1.286 175.338 176.600 0.042 0.000 0.884 887 E CA -0.585 55.911 56.400 0.160 0.000 0.777 887 E CB 1.307 31.060 29.700 0.088 0.000 1.197 887 E HN 0.248 nan 8.360 nan 0.000 0.416 888 V N 3.222 123.066 119.914 -0.116 0.000 2.567 888 V HA 0.415 4.535 4.120 0.000 0.000 0.289 888 V C 0.041 176.049 176.094 -0.144 0.000 1.049 888 V CA -0.472 61.661 62.300 -0.279 0.000 0.969 888 V CB 1.189 32.818 31.823 -0.322 0.000 0.995 888 V HN 0.823 nan 8.190 nan 0.000 0.471 889 E N 2.951 123.058 120.200 -0.156 0.000 2.278 889 E HA 0.633 4.983 4.350 0.000 0.000 0.272 889 E C -1.677 174.854 176.600 -0.114 0.000 0.890 889 E CA -0.568 55.779 56.400 -0.088 0.000 0.770 889 E CB 2.188 31.861 29.700 -0.044 0.000 1.212 889 E HN 0.577 nan 8.360 nan 0.000 0.415 890 V N 1.995 121.868 119.914 -0.069 0.000 2.715 890 V HA 0.639 4.760 4.120 0.000 0.000 0.310 890 V C -0.372 175.724 176.094 0.003 0.000 1.054 890 V CA -0.965 61.302 62.300 -0.055 0.000 0.928 890 V CB 1.641 33.461 31.823 -0.005 0.000 1.007 890 V HN 0.599 nan 8.190 nan 0.000 0.437 891 K N 1.697 122.104 120.400 0.012 0.000 2.422 891 K HA 0.900 5.220 4.320 0.000 0.000 0.251 891 K C -0.855 175.779 176.600 0.057 0.000 0.933 891 K CA -0.544 55.767 56.287 0.040 0.000 0.798 891 K CB 2.610 35.125 32.500 0.024 0.000 1.238 891 K HN 1.049 nan 8.250 nan 0.000 0.428 892 A N 1.100 123.981 122.820 0.102 0.000 2.539 892 A HA 0.885 5.205 4.320 0.000 0.000 0.296 892 A C -1.753 175.885 177.584 0.089 0.000 1.073 892 A CA -0.683 51.421 52.037 0.112 0.000 0.700 892 A CB 1.916 21.058 19.000 0.237 0.000 1.296 892 A HN 0.682 nan 8.150 nan 0.000 0.405 893 A N 0.535 123.299 122.820 -0.095 0.000 2.449 893 A HA 0.734 5.055 4.320 0.000 0.000 0.302 893 A C -0.315 176.992 177.584 -0.462 0.000 1.048 893 A CA -0.178 51.718 52.037 -0.236 0.000 0.708 893 A CB 1.132 19.998 19.000 -0.223 0.000 1.274 893 A HN 2.129 nan 8.150 nan 0.000 0.410 894 V N -0.066 119.524 119.914 -0.540 0.000 2.644 894 V HA 0.536 4.656 4.120 0.000 0.000 0.295 894 V C -0.353 175.524 176.094 -0.362 0.000 1.053 894 V CA -0.722 61.269 62.300 -0.515 0.000 0.987 894 V CB 0.331 31.836 31.823 -0.530 0.000 1.006 894 V HN 0.725 nan 8.190 nan 0.000 0.472 895 Y N 3.780 123.889 120.300 -0.318 0.000 2.304 895 Y HA 0.361 4.911 4.550 0.000 0.000 0.327 895 Y C 1.505 177.115 175.900 -0.484 0.000 1.209 895 Y CA 0.511 58.280 58.100 -0.552 0.000 1.299 895 Y CB 0.618 38.538 38.460 -0.900 0.000 1.249 895 Y HN 0.977 nan 8.280 nan 0.000 0.519 896 H N -1.493 117.630 119.070 0.088 0.000 4.796 896 H HA -0.241 4.315 4.556 0.000 0.000 0.086 896 H C 0.227 175.538 175.328 -0.028 0.000 0.585 896 H CA 1.346 57.389 56.048 -0.007 0.000 1.116 896 H CB -1.374 28.330 29.762 -0.097 0.000 0.488 896 H HN 0.730 nan 8.280 nan 0.000 0.720 897 H N -0.280 118.893 119.070 0.171 0.000 2.408 897 H HA 0.324 4.881 4.556 0.000 0.000 0.345 897 H C 0.179 175.653 175.328 0.242 0.000 1.547 897 H CA 0.184 56.343 56.048 0.184 0.000 1.447 897 H CB 0.347 30.138 29.762 0.049 0.000 1.686 897 H HN 0.024 nan 8.280 nan 0.000 0.625 898 F N 0.776 120.816 119.950 0.150 0.000 2.577 898 F HA 0.322 4.849 4.527 0.001 0.000 0.342 898 F C -0.152 175.683 175.800 0.058 0.000 1.479 898 F CA -0.214 57.833 58.000 0.078 0.000 1.110 898 F CB 0.152 39.193 39.000 0.068 0.000 1.306 898 F HN 0.141 nan 8.300 nan 0.000 0.554 899 I N 0.984 121.610 120.570 0.094 0.000 2.460 899 I HA 0.661 4.831 4.170 0.000 0.000 0.298 899 I C -0.024 176.077 176.117 -0.027 0.000 0.989 899 I CA -0.734 60.589 61.300 0.038 0.000 1.173 899 I CB 2.026 39.996 38.000 -0.050 0.000 1.338 899 I HN 0.242 nan 8.210 nan 0.000 0.456 900 S N 2.791 118.567 115.700 0.127 0.000 2.537 900 S HA 0.602 5.072 4.470 0.000 0.000 0.271 900 S C -1.490 173.282 174.600 0.286 0.000 1.148 900 S CA -0.825 57.482 58.200 0.179 0.000 0.868 900 S CB 2.887 66.140 63.200 0.088 0.000 1.115 900 S HN 0.652 nan 8.310 nan 0.000 0.461 901 D N -0.284 120.316 120.400 0.333 0.000 2.523 901 D HA 0.829 5.469 4.640 0.000 0.000 0.236 901 D C -0.517 175.869 176.300 0.142 0.000 1.094 901 D CA -0.068 54.058 54.000 0.209 0.000 0.942 901 D CB 2.114 43.000 40.800 0.143 0.000 1.447 901 D HN 1.082 nan 8.370 nan 0.000 0.479 902 G N 0.051 108.916 108.800 0.107 0.000 2.734 902 G HA2 0.523 4.483 3.960 0.000 0.000 0.293 902 G HA3 0.523 4.483 3.960 0.000 0.000 0.293 902 G C -1.489 173.468 174.900 0.094 0.000 1.422 902 G CA -0.563 44.587 45.100 0.083 0.000 1.177 902 G HN 0.374 nan 8.290 nan 0.000 0.565 903 V N 0.800 120.768 119.914 0.091 0.000 2.581 903 V HA 0.699 4.819 4.120 0.000 0.000 0.303 903 V C 0.218 176.377 176.094 0.109 0.000 1.041 903 V CA -1.146 61.238 62.300 0.141 0.000 0.907 903 V CB 1.925 33.809 31.823 0.102 0.000 0.994 903 V HN 0.773 nan 8.190 nan 0.000 0.442 904 R N 2.839 123.448 120.500 0.181 0.000 2.363 904 R HA 0.423 4.763 4.340 0.000 0.000 0.297 904 R C -0.501 175.903 176.300 0.173 0.000 1.208 904 R CA -0.387 55.788 56.100 0.125 0.000 1.121 904 R CB 0.640 30.996 30.300 0.092 0.000 1.124 904 R HN 0.760 nan 8.270 nan 0.000 0.561 905 K N 1.123 121.561 120.400 0.064 0.000 2.123 905 K HA 0.451 4.771 4.320 0.000 0.000 0.248 905 K C -0.648 175.967 176.600 0.024 0.000 0.969 905 K CA -0.673 55.628 56.287 0.022 0.000 0.882 905 K CB 2.065 34.503 32.500 -0.104 0.000 1.080 905 K HN 0.327 nan 8.250 nan 0.000 0.441 906 S N 1.644 117.363 115.700 0.032 0.000 2.526 906 S HA 0.539 5.009 4.470 0.000 0.000 0.293 906 S C -0.945 173.662 174.600 0.011 0.000 1.092 906 S CA -0.938 57.283 58.200 0.036 0.000 0.980 906 S CB 1.023 64.251 63.200 0.046 0.000 1.048 906 S HN 0.533 nan 8.310 nan 0.000 0.483 907 L N -0.016 121.219 121.223 0.021 0.000 2.354 907 L HA 0.736 5.077 4.340 0.000 0.000 0.264 907 L C -0.973 175.864 176.870 -0.054 0.000 1.008 907 L CA -1.054 53.771 54.840 -0.025 0.000 0.819 907 L CB 1.518 43.582 42.059 0.008 0.000 1.339 907 L HN 0.351 nan 8.230 nan 0.000 0.420 908 K N 1.903 122.208 120.400 -0.160 0.000 2.349 908 K HA 0.405 4.725 4.320 0.000 0.000 0.288 908 K C -0.806 175.726 176.600 -0.112 0.000 1.058 908 K CA -0.306 55.879 56.287 -0.170 0.000 0.953 908 K CB 1.424 33.737 32.500 -0.311 0.000 0.997 908 K HN 0.453 nan 8.250 nan 0.000 0.477 909 V N 4.526 124.390 119.914 -0.084 0.000 2.439 909 V HA 0.274 4.395 4.120 0.000 0.000 0.282 909 V C -0.166 175.885 176.094 -0.072 0.000 1.039 909 V CA -0.724 61.530 62.300 -0.077 0.000 0.913 909 V CB 1.540 33.296 31.823 -0.111 0.000 0.983 909 V HN 0.419 nan 8.190 nan 0.000 0.460 910 V N 7.407 127.287 119.914 -0.055 0.000 2.656 910 V HA 0.528 4.649 4.120 0.000 0.000 0.307 910 V C -2.233 173.841 176.094 -0.034 0.000 1.051 910 V CA -1.812 60.463 62.300 -0.041 0.000 0.893 910 V CB 3.002 34.808 31.823 -0.028 0.000 0.999 910 V HN 0.753 nan 8.190 nan 0.000 0.426 911 P HA 0.325 nan 4.420 nan 0.000 0.276 911 P C -1.109 176.181 177.300 -0.016 0.000 1.244 911 P CA -0.356 62.728 63.100 -0.026 0.000 0.801 911 P CB 0.939 32.623 31.700 -0.026 0.000 1.006 912 E N 0.000 120.192 120.200 -0.014 0.000 2.725 912 E HA 0.000 4.350 4.350 0.000 0.000 0.291 912 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 912 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 912 E HN 0.000 nan 8.360 nan 0.000 0.440