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 3l3o_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 -0.599 119.825 120.400 0.039 0.000 2.601 730 D HA 0.076 4.723 4.640 0.012 0.000 0.350 730 D C 0.424 176.753 176.300 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 0.152 120.372 120.200 0.034 0.000 2.405 731 E HA 0.099 4.456 4.350 0.012 0.000 0.253 731 E C -0.059 176.560 176.600 0.032 0.000 1.257 731 E CA -0.398 56.010 56.400 0.014 0.000 0.960 731 E CB 0.420 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 1.163 121.575 120.400 0.019 0.000 2.982 732 D HA 0.142 4.789 4.640 0.012 0.000 0.238 732 D C -0.822 175.410 176.300 -0.114 0.000 1.168 732 D CA 0.526 54.562 54.000 0.061 0.000 0.947 732 D CB -0.510 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 4.387 4.170 0.012 0.000 0.307 733 I C -1.164 174.709 176.117 -0.406 0.000 1.366 733 I CA -1.007 60.071 61.300 -0.370 0.000 0.972 733 I CB 1.827 39.811 38.000 -0.027 0.000 1.307 733 I HN -0.306 nan 8.210 nan 0.000 0.470 734 I N 3.991 124.333 120.570 -0.380 0.000 2.612 734 I HA 0.544 4.721 4.170 0.012 0.000 0.295 734 I C 0.486 176.552 176.117 -0.084 0.000 1.011 734 I CA 0.050 61.239 61.300 -0.185 0.000 1.326 734 I CB 1.169 39.100 38.000 -0.115 0.000 1.427 734 I HN 0.491 nan 8.210 nan 0.000 0.537 735 A N 3.531 126.340 122.820 -0.018 0.000 2.305 735 A HA 0.334 4.661 4.320 0.012 0.000 0.322 735 A C 1.141 178.729 177.584 0.006 0.000 1.187 735 A CA -0.490 51.546 52.037 -0.003 0.000 0.825 735 A CB 0.577 19.588 19.000 0.018 0.000 1.164 735 A HN 0.842 nan 8.150 nan 0.000 0.498 736 E N 1.179 121.380 120.200 0.002 0.000 2.233 736 E HA -0.259 4.098 4.350 0.012 0.000 0.199 736 E C 0.983 177.594 176.600 0.018 0.000 1.004 736 E CA 2.018 58.424 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 0.186 120.399 120.200 0.020 0.000 2.204 737 E HA -0.101 4.256 4.350 0.012 0.000 0.195 737 E C 1.269 177.886 176.600 0.029 0.000 0.990 737 E CA 0.909 57.324 56.400 0.024 0.000 0.821 737 E CB 0.002 29.717 29.700 0.025 0.000 0.750 737 E HN 0.177 nan 8.360 nan 0.000 0.477 738 N N -0.468 118.252 118.700 0.034 0.000 2.171 738 N HA 0.145 4.892 4.740 0.012 0.000 0.212 738 N C -0.496 175.042 175.510 0.047 0.000 1.184 738 N CA -0.008 53.068 53.050 0.044 0.000 0.888 738 N CB 0.856 39.378 38.487 0.059 0.000 1.038 738 N HN 0.113 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 4.314 4.170 0.012 0.000 0.291 739 I C -0.182 175.960 176.117 0.041 0.000 1.046 739 I CA -0.341 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 6.594 126.535 119.914 0.044 0.000 2.333 740 V HA 0.172 4.299 4.120 0.012 0.000 0.274 740 V C 0.495 176.610 176.094 0.035 0.000 1.028 740 V CA -0.391 61.928 62.300 0.032 0.000 0.851 740 V CB 1.181 33.019 31.823 0.025 0.000 1.000 740 V HN 0.815 nan 8.190 nan 0.000 0.456 741 S N 5.343 121.062 115.700 0.032 0.000 2.596 741 S HA 0.447 4.924 4.470 0.012 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 0.588 63.819 63.200 0.052 0.000 0.923 741 S HN 0.676 nan 8.310 nan 0.000 0.567 742 R N 0.548 121.074 120.500 0.044 0.000 2.404 742 R HA 0.443 4.790 4.340 0.012 0.000 0.291 742 R C 0.594 176.857 176.300 -0.062 0.000 1.025 742 R CA -0.086 55.987 56.100 -0.046 0.000 0.991 742 R CB 1.043 31.351 30.300 0.014 0.000 1.053 742 R HN 0.864 nan 8.270 nan 0.000 0.479 743 S N 0.063 115.530 115.700 -0.389 0.000 2.612 743 S HA 0.049 4.526 4.470 0.012 0.000 0.278 743 S C 0.122 174.342 174.600 -0.633 0.000 1.082 743 S CA -0.551 57.478 58.200 -0.285 0.000 1.185 743 S CB 0.361 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 1.513 121.235 120.200 -0.797 0.000 1.924 744 E HA 0.312 4.669 4.350 0.012 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 2.439 122.396 119.950 0.012 0.000 2.434 745 F HA 0.315 4.848 4.527 0.011 0.000 0.316 745 F C -1.901 173.967 175.800 0.114 0.000 1.222 745 F CA -2.267 55.775 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 0.049 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 0.025 63.271 63.100 0.243 0.000 0.783 746 P CB 1.014 32.801 31.700 0.145 0.000 0.898 747 E N -0.598 119.794 120.200 0.319 0.000 2.415 747 E HA 0.073 4.430 4.350 0.012 0.000 0.197 747 E C -0.055 176.774 176.600 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 0.060 115.980 115.700 0.366 0.000 2.537 748 S HA 0.590 5.067 4.470 0.012 0.000 0.270 748 S C -1.141 173.678 174.600 0.364 0.000 1.142 748 S CA -1.146 57.236 58.200 0.304 0.000 0.870 748 S CB 1.582 64.870 63.200 0.147 0.000 1.112 748 S HN 0.300 nan 8.310 nan 0.000 0.466 749 W N 0.359 121.682 121.300 0.038 0.000 2.826 749 W HA 0.638 5.305 4.660 0.011 0.000 0.410 749 W C -0.881 175.665 176.519 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 1.286 nan 8.180 nan 0.000 0.588 750 L N 1.572 122.960 121.223 0.274 0.000 3.608 750 L HA -0.218 4.129 4.340 0.012 0.000 0.422 750 L C 0.045 176.962 176.870 0.079 0.000 1.260 750 L CA 0.258 55.127 54.840 0.048 0.000 0.889 750 L CB -1.358 40.423 42.059 -0.463 0.000 1.821 750 L HN 0.635 nan 8.230 nan 0.000 0.884 751 W N 2.519 123.816 121.300 -0.006 0.000 1.395 751 W HA 0.243 4.910 4.660 0.011 0.000 0.451 751 W C 0.321 176.841 176.519 0.001 0.000 0.619 751 W CA -0.388 56.952 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 0.745 119.401 118.700 -0.074 0.000 2.483 752 N HA 0.468 5.215 4.740 0.012 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 -0.070 0.000 0.931 752 N CB 1.696 40.179 38.487 -0.008 0.000 1.220 752 N HN -0.149 nan 8.380 nan 0.000 0.542 753 V N 0.203 120.056 119.914 -0.102 0.000 2.447 753 V HA 0.427 4.554 4.120 0.012 0.000 0.292 753 V C -0.616 175.437 176.094 -0.068 0.000 1.021 753 V CA -0.757 61.478 62.300 -0.109 0.000 0.850 753 V CB 1.331 33.096 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 4.991 4.350 0.012 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 2.656 32.327 29.700 -0.048 0.000 1.228 754 E HN 0.575 nan 8.360 nan 0.000 0.417 755 D N 1.369 121.745 120.400 -0.039 0.000 2.593 755 D HA 0.274 4.921 4.640 0.012 0.000 0.251 755 D C -0.197 176.083 176.300 -0.033 0.000 1.140 755 D CA -0.449 53.529 54.000 -0.036 0.000 0.855 755 D CB 1.361 42.143 40.800 -0.030 0.000 1.267 755 D HN 0.185 nan 8.370 nan 0.000 0.532 756 L N 3.370 124.572 121.223 -0.035 0.000 2.376 756 L HA 0.121 4.468 4.340 0.012 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 -0.115 41.922 42.059 -0.036 0.000 1.395 756 L HN 0.103 nan 8.230 nan 0.000 0.424 757 K N 0.543 120.929 120.400 -0.023 0.000 2.404 757 K HA 0.097 4.424 4.320 0.012 0.000 0.194 757 K C 0.358 176.947 176.600 -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 1.427 121.615 120.200 -0.020 0.000 2.409 758 E HA 0.030 4.387 4.350 0.012 0.000 0.257 758 E C -2.480 174.109 176.600 -0.018 0.000 1.150 758 E CA -1.724 54.665 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 -0.997 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 0.506 63.595 63.100 -0.018 0.000 0.766 760 P CB 0.547 32.237 31.700 -0.016 0.000 0.820 761 K N 2.936 123.326 120.400 -0.018 0.000 2.601 761 K HA 0.221 4.548 4.320 0.012 0.000 0.249 761 K C -0.511 176.079 176.600 -0.017 0.000 0.966 761 K CA -0.693 55.584 56.287 -0.016 0.000 0.827 761 K CB 1.398 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 1.410 120.101 118.700 -0.015 0.000 2.747 762 N HA -0.197 4.550 4.740 0.012 0.000 0.249 762 N C 0.614 176.115 175.510 -0.016 0.000 1.107 762 N CA 1.466 54.507 53.050 -0.015 0.000 0.707 762 N CB -1.524 36.953 38.487 -0.015 0.000 1.054 762 N HN 1.141 nan 8.380 nan 0.000 0.555 763 G N -1.616 107.174 108.800 -0.016 0.000 2.179 763 G HA2 -0.288 3.679 3.960 0.012 0.000 0.260 763 G HA3 -0.288 3.679 3.960 0.012 0.000 0.260 763 G C -0.214 174.674 174.900 -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 1.963 122.520 120.570 -0.022 0.000 2.464 764 I HA 0.398 4.575 4.170 0.012 0.000 0.277 764 I C 0.733 176.833 176.117 -0.028 0.000 1.040 764 I CA -1.120 60.164 61.300 -0.027 0.000 1.153 764 I CB 0.619 38.601 38.000 -0.029 0.000 1.274 764 I HN 0.026 nan 8.210 nan 0.000 0.469 765 S N 3.974 119.656 115.700 -0.029 0.000 2.558 765 S HA 0.305 4.782 4.470 0.012 0.000 0.288 765 S C 0.363 174.942 174.600 -0.036 0.000 1.318 765 S CA 0.375 58.558 58.200 -0.030 0.000 1.056 765 S CB 0.350 63.533 63.200 -0.029 0.000 0.853 765 S HN 0.592 nan 8.310 nan 0.000 0.505 766 T N 3.998 118.531 114.554 -0.035 0.000 2.881 766 T HA 0.386 4.743 4.350 0.012 0.000 0.291 766 T C -0.589 174.087 174.700 -0.040 0.000 0.990 766 T CA -0.737 61.338 62.100 -0.042 0.000 0.976 766 T CB 1.258 70.102 68.868 -0.040 0.000 0.970 766 T HN 0.519 nan 8.240 nan 0.000 0.438 767 K N 3.793 124.166 120.400 -0.046 0.000 2.221 767 K HA 0.622 4.949 4.320 0.012 0.000 0.258 767 K C -1.025 175.547 176.600 -0.046 0.000 0.944 767 K CA -0.845 55.417 56.287 -0.042 0.000 0.823 767 K CB 1.019 33.495 32.500 -0.041 0.000 1.113 767 K HN 0.488 nan 8.250 nan 0.000 0.431 768 L N 5.308 126.508 121.223 -0.038 0.000 2.282 768 L HA 0.425 4.772 4.340 0.012 0.000 0.288 768 L C -0.193 176.657 176.870 -0.033 0.000 1.033 768 L CA -0.608 54.209 54.840 -0.039 0.000 0.807 768 L CB 1.495 43.534 42.059 -0.033 0.000 1.209 768 L HN 0.660 nan 8.230 nan 0.000 0.423 769 M N 3.166 122.745 119.600 -0.035 0.000 2.294 769 M HA 0.282 4.769 4.480 0.012 0.000 0.335 769 M C -0.790 175.490 176.300 -0.032 0.000 1.079 769 M CA -0.645 54.640 55.300 -0.026 0.000 0.982 769 M CB 1.976 34.561 32.600 -0.024 0.000 1.651 769 M HN 0.385 nan 8.290 nan 0.000 0.437 770 N N 4.329 123.011 118.700 -0.029 0.000 2.527 770 N HA 0.472 5.219 4.740 0.012 0.000 0.236 770 N C -1.176 174.286 175.510 -0.079 0.000 0.999 770 N CA -0.284 52.714 53.050 -0.086 0.000 0.935 770 N CB 0.550 38.987 38.487 -0.083 0.000 1.132 770 N HN 0.593 nan 8.380 nan 0.000 0.511 771 I N -0.539 119.965 120.570 -0.110 0.000 2.603 771 I HA 0.611 4.788 4.170 0.012 0.000 0.300 771 I C -1.222 174.813 176.117 -0.136 0.000 1.017 771 I CA -0.905 60.411 61.300 0.027 0.000 1.098 771 I CB 1.417 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 5.517 125.499 119.950 0.054 0.000 2.388 772 F HA 0.493 5.027 4.527 0.012 0.000 0.358 772 F C 0.209 175.901 175.800 -0.180 0.000 1.122 772 F CA -0.683 57.292 58.000 -0.042 0.000 1.056 772 F CB 1.548 40.499 39.000 -0.082 0.000 1.155 772 F HN 0.290 nan 8.300 nan 0.000 0.461 773 L N 4.587 125.812 121.223 0.003 0.000 2.461 773 L HA 0.143 4.490 4.340 0.012 0.000 0.272 773 L C 0.427 177.099 176.870 -0.330 0.000 1.197 773 L CA -0.398 54.344 54.840 -0.164 0.000 0.836 773 L CB 0.376 42.481 42.059 0.075 0.000 1.105 773 L HN 0.488 nan 8.230 nan 0.000 0.477 774 K N 1.379 121.417 120.400 -0.603 0.000 2.090 774 K HA 0.123 4.450 4.320 0.012 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 0.689 32.735 32.500 -0.756 0.000 1.045 774 K HN 0.399 nan 8.250 nan 0.000 0.471 775 D N 0.499 120.782 120.400 -0.194 0.000 2.263 775 D HA -0.083 4.564 4.640 0.012 0.000 0.208 775 D C -0.020 176.284 176.300 0.007 0.000 0.971 775 D CA 0.823 54.717 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 0.360 116.168 115.700 0.181 0.000 2.558 776 S HA 0.049 4.526 4.470 0.012 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 0.829 64.194 63.200 0.275 0.000 0.853 776 S HN 0.110 nan 8.310 nan 0.000 0.505 777 I N 2.617 123.123 120.570 -0.106 0.000 2.310 777 I HA 0.330 4.507 4.170 0.012 0.000 0.287 777 I C 0.600 176.516 176.117 -0.335 0.000 1.073 777 I CA 0.138 61.275 61.300 -0.272 0.000 1.216 777 I CB 0.588 38.254 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 4.758 4.350 0.012 0.000 0.294 778 T C -1.006 173.440 174.700 -0.424 0.000 1.230 778 T CA -0.283 61.566 62.100 -0.419 0.000 1.084 778 T CB 1.705 70.232 68.868 -0.569 0.000 1.693 778 T HN 0.285 nan 8.240 nan 0.000 0.465 779 T N 1.717 116.012 114.554 -0.433 0.000 2.786 779 T HA 0.531 4.888 4.350 0.012 0.000 0.283 779 T C -1.082 173.394 174.700 -0.374 0.000 0.992 779 T CA -0.296 61.605 62.100 -0.331 0.000 0.954 779 T CB 0.392 69.144 68.868 -0.193 0.000 0.934 779 T HN 0.456 nan 8.240 nan 0.000 0.440 780 W N 2.002 123.291 121.300 -0.017 0.000 2.261 780 W HA 0.430 5.098 4.660 0.013 0.000 0.323 780 W C 0.793 177.248 176.519 -0.107 0.000 1.243 780 W CA -0.690 56.649 57.345 -0.011 0.000 1.210 780 W CB 0.619 30.111 29.460 0.053 0.000 1.149 780 W HN 0.614 nan 8.180 nan 0.000 0.562 781 E N 3.951 124.257 120.200 0.177 0.000 2.145 781 E HA 0.373 4.730 4.350 0.012 0.000 0.262 781 E C -1.083 175.532 176.600 0.026 0.000 0.883 781 E CA -0.481 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 5.184 125.752 120.570 -0.002 0.000 2.342 782 I HA 0.229 4.406 4.170 0.012 0.000 0.291 782 I C -0.636 175.505 176.117 0.041 0.000 1.010 782 I CA -0.969 60.327 61.300 -0.007 0.000 1.308 782 I CB 1.025 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 7.457 128.681 121.223 0.001 0.000 2.333 783 L HA 0.803 5.150 4.340 0.012 0.000 0.280 783 L C -0.517 176.333 176.870 -0.034 0.000 1.004 783 L CA -0.448 54.395 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 4.928 127.728 122.820 -0.033 0.000 2.342 784 A HA 0.836 5.163 4.320 0.012 0.000 0.323 784 A C -1.281 176.266 177.584 -0.062 0.000 1.125 784 A CA -0.529 51.469 52.037 -0.066 0.000 0.785 784 A CB 1.497 20.460 19.000 -0.062 0.000 1.221 784 A HN 0.551 nan 8.150 nan 0.000 0.463 785 V N 1.827 121.690 119.914 -0.085 0.000 2.680 785 V HA 0.706 4.833 4.120 0.012 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 1.999 33.781 31.823 -0.068 0.000 1.001 785 V HN 1.110 nan 8.190 nan 0.000 0.431 786 S N 4.760 120.425 115.700 -0.058 0.000 2.503 786 S HA 0.852 5.329 4.470 0.012 0.000 0.301 786 S C -0.887 173.686 174.600 -0.046 0.000 1.087 786 S CA -0.666 57.501 58.200 -0.055 0.000 1.042 786 S CB 1.633 64.804 63.200 -0.048 0.000 1.043 786 S HN 0.667 nan 8.310 nan 0.000 0.489 787 M N 3.724 123.296 119.600 -0.046 0.000 2.142 787 M HA 0.574 5.061 4.480 0.012 0.000 0.299 787 M C -0.854 175.426 176.300 -0.033 0.000 0.960 787 M CA 0.007 55.285 55.300 -0.037 0.000 0.920 787 M CB 1.780 34.357 32.600 -0.039 0.000 1.541 787 M HN 0.784 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 4.949 4.470 0.012 0.000 0.288 788 S C 0.099 174.688 174.600 -0.019 0.000 1.108 788 S CA -0.671 57.515 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 4.003 124.393 120.400 -0.017 0.000 2.312 789 D HA -0.031 4.617 4.640 0.012 0.000 0.211 789 D C 1.275 177.567 176.300 -0.013 0.000 0.964 789 D CA 0.941 54.933 54.000 -0.014 0.000 0.877 789 D CB 0.088 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 0.021 120.413 120.400 -0.014 0.000 2.021 790 K HA 0.071 4.399 4.320 0.012 0.000 0.205 790 K C 1.599 178.192 176.600 -0.013 0.000 1.047 790 K CA 0.728 57.007 56.287 -0.013 0.000 0.943 790 K CB 0.203 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 4.495 4.320 0.012 0.000 0.200 791 K C 0.782 177.373 176.600 -0.015 0.000 1.054 791 K CA 0.563 56.841 56.287 -0.015 0.000 1.065 791 K CB 1.532 34.022 32.500 -0.017 0.000 0.886 791 K HN 0.360 nan 8.250 nan 0.000 0.546 792 G N 2.223 111.014 108.800 -0.016 0.000 2.512 792 G HA2 -0.291 3.676 3.960 0.012 0.000 0.240 792 G HA3 -0.291 3.676 3.960 0.012 0.000 0.240 792 G C -0.329 174.559 174.900 -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 -0.469 120.090 120.570 -0.018 0.000 2.797 793 I HA 0.664 4.841 4.170 0.012 0.000 0.310 793 I C 0.195 176.300 176.117 -0.021 0.000 0.990 793 I CA -0.232 61.056 61.300 -0.021 0.000 1.228 793 I CB 1.614 39.603 38.000 -0.018 0.000 1.406 793 I HN 1.214 nan 8.210 nan 0.000 0.534 794 C N 6.402 125.687 119.300 -0.024 0.000 3.146 794 C HA 0.281 4.748 4.460 0.012 0.000 0.382 794 C C -0.767 174.208 174.990 -0.025 0.000 1.060 794 C CA -0.648 58.356 59.018 -0.023 0.000 1.304 794 C CB -0.299 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 6.510 126.413 119.914 -0.018 0.000 2.359 795 V HA 0.322 4.449 4.120 0.012 0.000 0.248 795 V C 1.424 177.510 176.094 -0.012 0.000 1.091 795 V CA 1.018 63.310 62.300 -0.014 0.000 1.103 795 V CB -0.005 31.815 31.823 -0.006 0.000 1.176 795 V HN 1.074 nan 8.190 nan 0.000 0.488 796 A N 4.985 127.794 122.820 -0.018 0.000 2.583 796 A HA 0.054 4.381 4.320 0.012 0.000 0.231 796 A C 0.633 178.220 177.584 0.004 0.000 1.065 796 A CA -0.126 51.903 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 1.043 121.450 120.400 0.012 0.000 2.364 797 D HA 0.285 4.932 4.640 0.012 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 -0.008 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 -0.776 176.622 177.300 0.163 0.000 1.244 798 P CA -0.312 62.839 63.100 0.085 0.000 0.801 798 P CB 0.420 32.149 31.700 0.049 0.000 1.006 799 F N 0.488 120.436 119.950 -0.004 0.000 2.579 799 F HA 0.368 4.902 4.527 0.012 0.000 0.325 799 F C -0.702 175.110 175.800 0.019 0.000 1.162 799 F CA -0.744 57.257 58.000 0.001 0.000 0.946 799 F CB 1.529 40.523 39.000 -0.010 0.000 1.211 799 F HN 0.216 nan 8.300 nan 0.000 0.447 800 E N 4.504 124.401 120.200 -0.506 0.000 2.277 800 E HA 0.635 4.992 4.350 0.012 0.000 0.274 800 E C -1.250 174.941 176.600 -0.680 0.000 1.022 800 E CA -1.055 55.069 56.400 -0.460 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 2.060 121.758 119.914 -0.359 0.000 2.569 801 V HA 0.225 4.352 4.120 0.012 0.000 0.301 801 V C -0.534 175.551 176.094 -0.015 0.000 1.044 801 V CA -0.865 61.323 62.300 -0.186 0.000 0.874 801 V CB 1.972 33.750 31.823 -0.075 0.000 1.002 801 V HN 0.670 nan 8.190 nan 0.000 0.424 802 T N 4.204 118.744 114.554 -0.025 0.000 2.756 802 T HA 0.489 4.846 4.350 0.012 0.000 0.290 802 T C -0.129 174.582 174.700 0.018 0.000 0.985 802 T CA -0.349 61.731 62.100 -0.033 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 5.775 125.708 119.914 0.032 0.000 2.406 803 V HA 0.538 4.665 4.120 0.012 0.000 0.272 803 V C 0.150 176.240 176.094 -0.006 0.000 1.043 803 V CA -0.310 62.029 62.300 0.066 0.000 0.915 803 V CB 1.029 32.942 31.823 0.150 0.000 0.988 803 V HN 0.859 nan 8.190 nan 0.000 0.466 804 M N 3.535 123.152 119.600 0.028 0.000 3.372 804 M HA 0.570 5.057 4.480 0.012 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 35.474 32.600 0.033 0.000 1.798 804 M HN 0.664 nan 8.290 nan 0.000 0.442 805 Q N -0.319 119.636 119.800 0.258 0.000 2.527 805 Q HA 0.195 4.542 4.340 0.012 0.000 0.280 805 Q C -1.131 175.052 176.000 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 0.393 0.000 1.454 805 Q HN 0.650 nan 8.270 nan 0.000 0.387 806 D N 0.349 120.883 120.400 0.222 0.000 2.234 806 D HA 0.059 4.706 4.640 0.012 0.000 0.205 806 D C -0.368 176.026 176.300 0.157 0.000 0.962 806 D CA 1.153 55.266 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 0.638 120.567 119.950 -0.035 0.000 2.591 807 F HA 0.475 5.008 4.527 0.010 0.000 0.309 807 F C -1.718 174.063 175.800 -0.032 0.000 1.098 807 F CA -1.051 56.843 58.000 -0.177 0.000 0.937 807 F CB 1.246 40.158 39.000 -0.147 0.000 1.250 807 F HN -0.176 nan 8.300 nan 0.000 0.447 808 F N 3.845 123.245 119.950 -0.917 0.000 2.900 808 F HA 0.714 5.250 4.527 0.014 0.000 0.321 808 F C -2.177 173.271 175.800 -0.587 0.000 1.160 808 F CA -2.161 55.445 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 0.931 121.568 120.570 0.113 0.000 2.562 809 I HA 0.518 4.695 4.170 0.012 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 39.668 38.000 0.020 0.000 1.304 809 I HN 0.515 nan 8.210 nan 0.000 0.446 810 D N 5.070 125.603 120.400 0.223 0.000 2.460 810 D HA 0.287 4.934 4.640 0.012 0.000 0.232 810 D C -1.112 175.214 176.300 0.043 0.000 1.079 810 D CA -0.468 53.613 54.000 0.136 0.000 0.864 810 D CB 1.365 42.338 40.800 0.289 0.000 1.048 810 D HN 0.293 nan 8.370 nan 0.000 0.523 811 L N 5.042 126.248 121.223 -0.029 0.000 2.334 811 L HA 0.323 4.670 4.340 0.012 0.000 0.286 811 L C 0.024 176.854 176.870 -0.067 0.000 1.108 811 L CA -0.064 54.751 54.840 -0.042 0.000 0.875 811 L CB -0.100 41.922 42.059 -0.061 0.000 1.246 811 L HN 0.241 nan 8.230 nan 0.000 0.439 812 R N 5.084 125.566 120.500 -0.029 0.000 2.593 812 R HA 0.282 4.629 4.340 0.012 0.000 0.282 812 R C -0.889 175.398 176.300 -0.022 0.000 1.300 812 R CA -0.833 55.250 56.100 -0.029 0.000 1.221 812 R CB 0.208 30.506 30.300 -0.002 0.000 1.157 812 R HN 0.368 nan 8.270 nan 0.000 0.555 813 L N 3.798 125.000 121.223 -0.036 0.000 2.375 813 L HA 0.421 4.768 4.340 0.012 0.000 0.271 813 L C -1.561 175.312 176.870 0.006 0.000 1.107 813 L CA -2.019 52.810 54.840 -0.019 0.000 0.806 813 L CB 0.246 42.285 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 4.538 4.550 0.012 0.000 0.288 815 Y C 0.588 176.496 175.900 0.013 0.000 1.136 815 Y CA 1.795 59.898 58.100 0.004 0.000 1.147 815 Y CB -0.092 38.370 38.460 0.003 0.000 0.987 815 Y HN 0.401 nan 8.280 nan 0.000 0.509 816 S N -0.368 115.296 115.700 -0.059 0.000 2.562 816 S HA 0.621 5.098 4.470 0.012 0.000 0.274 816 S C -1.230 173.359 174.600 -0.017 0.000 1.160 816 S CA -0.497 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 0.539 120.444 119.914 -0.015 0.000 2.975 817 V HA 0.875 5.002 4.120 0.012 0.000 0.318 817 V C -0.115 175.978 176.094 -0.003 0.000 1.077 817 V CA -1.056 61.252 62.300 0.013 0.000 1.000 817 V CB 1.419 33.271 31.823 0.048 0.000 1.066 817 V HN 0.865 nan 8.190 nan 0.000 0.452 818 V N 1.272 121.188 119.914 0.004 0.000 2.370 818 V HA 0.460 4.587 4.120 0.012 0.000 0.279 818 V C 0.537 176.622 176.094 -0.015 0.000 1.029 818 V CA -0.731 61.564 62.300 -0.008 0.000 0.870 818 V CB 0.913 32.736 31.823 0.000 0.000 0.984 818 V HN 0.964 nan 8.190 nan 0.000 0.451 819 R N 5.059 125.537 120.500 -0.037 0.000 2.481 819 R HA -0.089 4.258 4.340 0.012 0.000 0.291 819 R C 0.615 176.895 176.300 -0.033 0.000 0.934 819 R CA 1.071 57.139 56.100 -0.054 0.000 1.116 819 R CB -0.129 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 1.047 119.729 118.700 -0.030 0.000 2.979 820 N HA -0.172 4.575 4.740 0.012 0.000 0.234 820 N C -1.188 174.323 175.510 0.001 0.000 0.938 820 N CA 1.360 54.401 53.050 -0.015 0.000 0.961 820 N CB -0.786 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 0.769 120.974 120.200 0.008 0.000 2.204 821 E HA 0.247 4.604 4.350 0.012 0.000 0.276 821 E C -0.127 176.492 176.600 0.031 0.000 0.974 821 E CA -0.361 56.050 56.400 0.017 0.000 0.815 821 E CB 1.515 31.225 29.700 0.016 0.000 1.119 821 E HN 0.118 nan 8.360 nan 0.000 0.393 822 Q N 2.757 122.575 119.800 0.030 0.000 2.274 822 Q HA 0.347 4.694 4.340 0.012 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 1.002 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 0.415 120.358 119.914 0.048 0.000 3.165 823 V HA 0.668 4.795 4.120 0.012 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 1.916 33.766 31.823 0.045 0.000 1.178 823 V HN 0.882 nan 8.190 nan 0.000 0.475 824 E N 0.904 121.125 120.200 0.035 0.000 2.409 824 E HA 0.470 4.828 4.350 0.012 0.000 0.259 824 E C -0.862 175.757 176.600 0.031 0.000 0.932 824 E CA -0.698 55.723 56.400 0.036 0.000 0.809 824 E CB 1.496 31.209 29.700 0.022 0.000 1.341 824 E HN 0.884 nan 8.360 nan 0.000 0.405 825 I N 0.820 121.415 120.570 0.041 0.000 2.662 825 I HA 0.498 4.675 4.170 0.012 0.000 0.291 825 I C -0.270 175.873 176.117 0.043 0.000 1.046 825 I CA -0.771 60.548 61.300 0.032 0.000 1.361 825 I CB 0.842 38.848 38.000 0.010 0.000 1.429 825 I HN 0.244 nan 8.210 nan 0.000 0.558 826 R N 4.454 124.966 120.500 0.021 0.000 2.437 826 R HA 0.605 4.952 4.340 0.012 0.000 0.310 826 R C -0.890 175.419 176.300 0.014 0.000 0.955 826 R CA -0.834 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 3.561 126.395 122.820 0.023 0.000 2.279 827 A HA 0.424 4.751 4.320 0.012 0.000 0.306 827 A C 0.078 177.635 177.584 -0.044 0.000 1.300 827 A CA -0.593 51.461 52.037 0.029 0.000 0.925 827 A CB 0.513 19.581 19.000 0.113 0.000 1.152 827 A HN 0.424 nan 8.150 nan 0.000 0.544 828 V N 3.848 123.734 119.914 -0.046 0.000 2.383 828 V HA 0.310 4.437 4.120 0.012 0.000 0.275 828 V C -0.392 175.583 176.094 -0.199 0.000 1.036 828 V CA -0.425 61.779 62.300 -0.160 0.000 0.889 828 V CB 0.747 32.479 31.823 -0.152 0.000 0.985 828 V HN 0.675 nan 8.190 nan 0.000 0.459 829 L N 6.027 127.061 121.223 -0.314 0.000 2.265 829 L HA 0.474 4.821 4.340 0.012 0.000 0.289 829 L C -0.568 175.998 176.870 -0.507 0.000 1.033 829 L CA -0.013 54.643 54.840 -0.307 0.000 0.814 829 L CB 0.579 42.549 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 4.924 4.550 0.010 0.000 0.337 830 Y C 0.499 175.978 175.900 -0.700 0.000 1.023 830 Y CA -0.395 57.276 58.100 -0.715 0.000 1.143 830 Y CB 1.228 39.139 38.460 -0.914 0.000 1.183 830 Y HN 0.537 nan 8.280 nan 0.000 0.485 831 N N 2.936 121.373 118.700 -0.438 0.000 2.626 831 N HA 0.162 4.909 4.740 0.012 0.000 0.242 831 N C -1.385 173.923 175.510 -0.337 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 1.492 121.770 120.300 -0.036 0.000 2.683 832 Y HA 0.337 4.892 4.550 0.008 0.000 0.297 832 Y C 0.665 176.570 175.900 0.009 0.000 1.147 832 Y CA -0.716 57.380 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 1.690 122.246 120.500 0.093 0.000 2.489 833 R HA -0.017 4.330 4.340 0.012 0.000 0.287 833 R C 0.934 177.278 176.300 0.074 0.000 1.053 833 R CA 0.078 56.218 56.100 0.068 0.000 1.036 833 R CB 1.039 31.350 30.300 0.018 0.000 0.966 833 R HN 0.525 nan 8.270 nan 0.000 0.432 834 Q N 2.668 122.513 119.800 0.076 0.000 1.991 834 Q HA -0.257 4.090 4.340 0.012 0.000 0.213 834 Q C 0.330 176.364 176.000 0.056 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 -0.246 118.486 118.700 0.053 0.000 2.732 835 N HA 0.202 4.949 4.740 0.012 0.000 0.235 835 N C -1.557 173.984 175.510 0.051 0.000 1.466 835 N CA -0.412 52.665 53.050 0.046 0.000 0.751 835 N CB 0.456 38.968 38.487 0.041 0.000 1.317 835 N HN 0.515 nan 8.380 nan 0.000 0.525 836 Q N -0.968 118.863 119.800 0.051 0.000 2.766 836 Q HA 0.191 4.538 4.340 0.012 0.000 0.240 836 Q C -1.778 174.254 176.000 0.053 0.000 0.993 836 Q CA -0.900 54.939 55.803 0.061 0.000 1.006 836 Q CB 1.017 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 3.597 123.824 120.200 0.046 0.000 2.373 837 E HA 0.425 4.782 4.350 0.012 0.000 0.263 837 E C -0.664 175.965 176.600 0.048 0.000 1.073 837 E CA -0.559 55.859 56.400 0.029 0.000 0.894 837 E CB 1.246 30.956 29.700 0.018 0.000 1.008 837 E HN 0.538 nan 8.360 nan 0.000 0.420 838 L N 1.741 122.968 121.223 0.007 0.000 2.317 838 L HA 0.379 4.726 4.340 0.012 0.000 0.281 838 L C 0.022 176.872 176.870 -0.034 0.000 1.024 838 L CA -0.895 53.934 54.840 -0.019 0.000 0.810 838 L CB 1.473 43.463 42.059 -0.114 0.000 1.240 838 L HN 0.545 nan 8.230 nan 0.000 0.427 839 K N 2.863 123.247 120.400 -0.027 0.000 2.316 839 K HA 0.579 4.906 4.320 0.012 0.000 0.267 839 K C -1.360 175.110 176.600 -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 33.818 32.500 0.112 0.000 1.124 839 K HN 0.360 nan 8.250 nan 0.000 0.451 840 V N 4.323 124.101 119.914 -0.227 0.000 2.628 840 V HA 0.452 4.579 4.120 0.012 0.000 0.306 840 V C -0.301 175.617 176.094 -0.292 0.000 1.045 840 V CA -1.011 61.095 62.300 -0.323 0.000 0.905 840 V CB 1.513 33.240 31.823 -0.160 0.000 0.997 840 V HN 0.779 nan 8.190 nan 0.000 0.436 841 R N 3.459 123.727 120.500 -0.388 0.000 2.280 841 R HA 0.641 4.988 4.340 0.012 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 1.339 31.500 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 4.547 4.120 0.012 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 1.690 33.541 31.823 0.047 0.000 1.004 842 V HN 0.944 nan 8.190 nan 0.000 0.466 843 E N 4.588 124.830 120.200 0.070 0.000 2.313 843 E HA 0.270 4.627 4.350 0.012 0.000 0.280 843 E C -1.966 174.558 176.600 -0.125 0.000 0.898 843 E CA -0.827 55.581 56.400 0.012 0.000 0.803 843 E CB 1.768 31.463 29.700 -0.009 0.000 1.286 843 E HN 0.620 nan 8.360 nan 0.000 0.401 844 L N 5.820 126.802 121.223 -0.400 0.000 2.325 844 L HA 0.329 4.676 4.340 0.012 0.000 0.284 844 L C -1.130 175.586 176.870 -0.257 0.000 1.089 844 L CA -0.087 54.373 54.840 -0.635 0.000 0.836 844 L CB 0.233 41.455 42.059 -1.395 0.000 1.184 844 L HN 0.594 nan 8.230 nan 0.000 0.444 845 L N 4.836 125.957 121.223 -0.170 0.000 2.483 845 L HA 0.136 4.483 4.340 0.012 0.000 0.275 845 L C 0.252 177.104 176.870 -0.031 0.000 1.220 845 L CA 0.316 55.122 54.840 -0.057 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 2.598 121.645 119.070 -0.037 0.000 2.683 846 H HA 0.272 4.835 4.556 0.012 0.000 0.339 846 H C -0.580 174.757 175.328 0.015 0.000 1.081 846 H CA -0.078 55.964 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 5.917 124.241 118.700 -0.626 0.000 2.504 847 N HA 0.196 4.943 4.740 0.012 0.000 0.280 847 N C -2.095 173.130 175.510 -0.475 0.000 1.052 847 N CA -2.422 50.402 53.050 -0.377 0.000 0.887 847 N CB 1.823 40.341 38.487 0.052 0.000 1.323 847 N HN 0.425 nan 8.380 nan 0.000 0.509 848 P HA -0.158 nan 4.420 nan 0.000 0.217 848 P C 0.497 177.748 177.300 -0.081 0.000 1.148 848 P CA 0.991 64.033 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 -2.099 120.664 122.820 -0.096 0.000 2.291 849 A HA 0.244 4.571 4.320 0.012 0.000 0.220 849 A C 0.311 177.628 177.584 -0.444 0.000 1.262 849 A CA 0.127 52.027 52.037 -0.229 0.000 0.867 849 A CB -0.995 17.846 19.000 -0.265 0.000 0.888 849 A HN 0.109 nan 8.150 nan 0.000 0.487 850 F N -3.286 116.595 119.950 -0.115 0.000 2.631 850 F HA 0.397 4.931 4.527 0.013 0.000 0.308 850 F C -0.277 175.471 175.800 -0.085 0.000 1.097 850 F CA -0.862 57.081 58.000 -0.094 0.000 0.952 850 F CB 1.512 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 3.462 122.861 119.300 0.166 0.000 2.206 851 C HA 0.774 5.241 4.460 0.012 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 -1.850 25.922 27.740 0.053 0.000 2.023 851 C HN 0.710 nan 8.230 nan 0.000 0.448 852 S N 4.707 120.437 115.700 0.050 0.000 2.599 852 S HA 0.538 5.015 4.470 0.012 0.000 0.294 852 S C 0.352 174.941 174.600 -0.019 0.000 1.094 852 S CA -0.850 57.358 58.200 0.013 0.000 0.931 852 S CB 1.140 64.332 63.200 -0.014 0.000 1.093 852 S HN 0.605 nan 8.310 nan 0.000 0.488 853 L N 0.489 121.638 121.223 -0.122 0.000 2.740 853 L HA 0.084 4.431 4.340 0.012 0.000 0.242 853 L C 1.072 177.873 176.870 -0.115 0.000 1.175 853 L CA 0.555 55.257 54.840 -0.231 0.000 0.859 853 L CB -1.099 40.571 42.059 -0.648 0.000 0.992 853 L HN 0.798 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 0.574 4.901 4.320 0.012 0.000 0.317 854 A C 0.308 178.042 177.584 0.249 0.000 1.245 854 A CA -0.366 51.747 52.037 0.126 0.000 0.857 854 A CB 0.573 19.661 19.000 0.146 0.000 1.175 854 A HN 0.195 nan 8.150 nan 0.000 0.512 855 T N -1.149 113.467 114.554 0.102 0.000 2.949 855 T HA 0.473 4.830 4.350 0.012 0.000 0.287 855 T C 1.410 175.876 174.700 -0.390 0.000 1.034 855 T CA 0.299 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 -0.443 113.744 114.554 -0.613 0.000 2.760 856 T HA -0.168 4.189 4.350 0.012 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 0.082 120.393 120.400 -0.148 0.000 2.266 857 K HA 0.225 4.552 4.320 0.012 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 0.267 32.736 32.500 -0.051 0.000 1.069 857 K HN 0.165 nan 8.250 nan 0.000 0.472 858 R N 2.653 123.135 120.500 -0.030 0.000 2.389 858 R HA 0.122 4.469 4.340 0.012 0.000 0.295 858 R C -0.493 175.823 176.300 0.027 0.000 1.075 858 R CA -0.022 56.081 56.100 0.005 0.000 1.005 858 R CB 0.609 30.916 30.300 0.012 0.000 0.987 858 R HN 0.098 nan 8.270 nan 0.000 0.452 859 R N 1.578 122.108 120.500 0.050 0.000 2.546 859 R HA 0.156 4.504 4.340 0.012 0.000 0.266 859 R C -0.446 175.950 176.300 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 1.636 120.729 119.070 0.037 0.000 2.725 860 H HA 0.150 4.714 4.556 0.012 0.000 0.283 860 H C -1.185 174.212 175.328 0.115 0.000 1.110 860 H CA -0.534 55.559 56.048 0.074 0.000 1.289 860 H CB 0.307 30.120 29.762 0.086 0.000 1.400 860 H HN 0.434 nan 8.280 nan 0.000 0.493 861 Q N 2.982 122.774 119.800 -0.013 0.000 2.387 861 Q HA 0.520 4.867 4.340 0.012 0.000 0.273 861 Q C -0.990 174.950 176.000 -0.100 0.000 1.089 861 Q CA -1.382 54.376 55.803 -0.075 0.000 0.824 861 Q CB 2.641 31.372 28.738 -0.013 0.000 1.367 861 Q HN 0.421 nan 8.270 nan 0.000 0.443 862 Q N 0.218 119.950 119.800 -0.114 0.000 2.333 862 Q HA 0.631 4.978 4.340 0.012 0.000 0.266 862 Q C -1.000 174.965 176.000 -0.057 0.000 1.053 862 Q CA -0.563 55.190 55.803 -0.083 0.000 0.890 862 Q CB 2.150 30.813 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 0.630 4.988 4.350 0.012 0.000 0.291 863 T C -1.048 173.633 174.700 -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 1.197 121.078 119.914 -0.055 0.000 3.074 864 V HA 0.840 4.967 4.120 0.012 0.000 0.314 864 V C -0.154 175.912 176.094 -0.046 0.000 1.117 864 V CA -0.935 61.334 62.300 -0.052 0.000 1.014 864 V CB 2.159 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 2.787 117.317 114.554 -0.039 0.000 2.786 865 T HA 0.699 5.056 4.350 0.012 0.000 0.283 865 T C -0.478 174.195 174.700 -0.046 0.000 0.992 865 T CA -0.067 62.014 62.100 -0.031 0.000 0.954 865 T CB 0.639 69.499 68.868 -0.013 0.000 0.934 865 T HN 0.576 nan 8.240 nan 0.000 0.440 866 I N 5.841 126.382 120.570 -0.049 0.000 2.354 866 I HA 0.370 4.547 4.170 0.012 0.000 0.292 866 I C -2.203 173.882 176.117 -0.053 0.000 0.989 866 I CA -2.682 58.578 61.300 -0.067 0.000 1.188 866 I CB 1.516 39.470 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 -0.847 62.230 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 -0.798 176.486 177.300 -0.025 0.000 1.258 868 P CA -0.460 62.626 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 -0.095 4.233 4.320 0.012 0.000 0.273 869 K C -0.068 176.506 176.600 -0.043 0.000 0.916 869 K CA 0.725 57.024 56.287 0.020 0.000 0.718 869 K CB -2.305 30.245 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 0.514 4.991 4.470 0.012 0.000 0.267 870 S C -1.071 173.361 174.600 -0.280 0.000 1.151 870 S CA -0.646 57.454 58.200 -0.167 0.000 0.873 870 S CB 1.453 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 0.528 116.064 115.700 -0.273 0.000 2.482 871 S HA 0.778 5.256 4.470 0.012 0.000 0.303 871 S C -1.215 173.190 174.600 -0.325 0.000 1.091 871 S CA -0.722 57.194 58.200 -0.474 0.000 1.057 871 S CB 1.357 64.164 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 -0.325 0.000 2.307 872 L HA 0.649 4.996 4.340 0.012 0.000 0.284 872 L C -0.056 176.675 176.870 -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 43.674 42.059 -0.160 0.000 1.231 872 L HN 0.826 nan 8.230 nan 0.000 0.423 873 S N 3.064 118.654 115.700 -0.183 0.000 2.525 873 S HA 0.703 5.180 4.470 0.012 0.000 0.278 873 S C -0.800 173.705 174.600 -0.159 0.000 1.234 873 S CA -0.474 57.629 58.200 -0.162 0.000 1.058 873 S CB 0.784 63.908 63.200 -0.126 0.000 0.983 873 S HN 0.427 nan 8.310 nan 0.000 0.495 874 V N 7.602 127.413 119.914 -0.172 0.000 2.357 874 V HA 0.344 4.471 4.120 0.012 0.000 0.281 874 V C -2.454 173.449 176.094 -0.318 0.000 1.015 874 V CA -1.898 60.246 62.300 -0.259 0.000 0.827 874 V CB 1.363 33.017 31.823 -0.282 0.000 1.018 874 V HN 0.671 nan 8.190 nan 0.000 0.432 875 P HA 0.241 nan 4.420 nan 0.000 0.268 875 P C -1.303 175.779 177.300 -0.364 0.000 1.204 875 P CA 0.178 63.150 63.100 -0.213 0.000 0.768 875 P CB 0.190 31.810 31.700 -0.133 0.000 0.842 876 Y N 1.346 121.646 120.300 -0.000 0.000 2.329 876 Y HA 0.350 4.908 4.550 0.012 0.000 0.328 876 Y C 0.076 175.983 175.900 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 5.449 125.468 119.914 0.175 0.000 2.481 877 V HA 0.857 4.984 4.120 0.012 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 0.720 32.581 31.823 0.063 0.000 0.986 877 V HN 0.700 nan 8.190 nan 0.000 0.462 878 I N 2.999 123.610 120.570 0.068 0.000 3.354 878 I HA 0.895 5.072 4.170 0.012 0.000 0.316 878 I C -1.333 174.851 176.117 0.113 0.000 1.182 878 I CA -1.254 60.093 61.300 0.077 0.000 0.942 878 I CB 2.429 40.444 38.000 0.024 0.000 1.299 878 I HN 0.441 nan 8.210 nan 0.000 0.473 879 V N 1.773 121.788 119.914 0.168 0.000 2.567 879 V HA 0.424 4.551 4.120 0.012 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 0.344 177.519 177.300 -0.208 0.000 1.216 880 P CA 0.080 63.083 63.100 -0.163 0.000 0.771 880 P CB 0.939 32.590 31.700 -0.082 0.000 0.864 881 L N 1.539 122.557 121.223 -0.342 0.000 2.749 881 L HA 0.239 4.586 4.340 0.012 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 41.989 42.059 -0.158 0.000 1.228 881 L HN 0.334 nan 8.230 nan 0.000 0.517 882 K N 0.532 120.781 120.400 -0.252 0.000 2.468 882 K HA 0.399 4.726 4.320 0.012 0.000 0.252 882 K C -0.120 176.378 176.600 -0.170 0.000 0.932 882 K CA -0.531 55.650 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 -0.104 nan 8.250 nan 0.000 0.428 883 T N -0.628 113.857 114.554 -0.114 0.000 2.589 883 T HA 0.338 4.695 4.350 0.012 0.000 0.342 883 T C 0.978 175.623 174.700 -0.092 0.000 1.044 883 T CA 0.405 62.449 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 -0.151 108.606 108.800 -0.073 0.000 2.601 884 G HA2 -0.103 3.864 3.960 0.012 0.000 0.252 884 G HA3 -0.103 3.864 3.960 0.012 0.000 0.252 884 G C -0.647 174.212 174.900 -0.069 0.000 1.294 884 G CA -0.098 44.964 45.100 -0.063 0.000 0.912 884 G HN 1.132 nan 8.290 nan 0.000 0.574 885 L N 1.468 122.660 121.223 -0.051 0.000 2.295 885 L HA 0.481 4.828 4.340 0.012 0.000 0.288 885 L C 0.456 177.314 176.870 -0.019 0.000 1.079 885 L CA -0.134 54.685 54.840 -0.034 0.000 0.830 885 L CB 0.823 42.870 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 4.788 4.340 0.012 0.000 0.262 886 Q C -0.617 175.514 176.000 0.218 0.000 1.014 886 Q CA -0.481 55.366 55.803 0.073 0.000 0.885 886 Q CB 2.175 30.858 28.738 -0.092 0.000 1.311 886 Q HN 0.624 nan 8.270 nan 0.000 0.461 887 E N 0.276 120.664 120.200 0.312 0.000 2.244 887 E HA 0.428 4.785 4.350 0.012 0.000 0.260 887 E C -1.286 175.339 176.600 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 31.059 29.700 0.088 0.000 1.197 887 E HN 0.249 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 4.542 4.120 0.012 0.000 0.289 888 V C 0.042 176.050 176.094 -0.144 0.000 1.049 888 V CA -0.471 61.662 62.300 -0.279 0.000 0.969 888 V CB 1.187 32.817 31.823 -0.322 0.000 0.995 888 V HN 0.822 nan 8.190 nan 0.000 0.471 889 E N 2.955 123.062 120.200 -0.156 0.000 2.278 889 E HA 0.633 4.990 4.350 0.012 0.000 0.272 889 E C -1.676 174.856 176.600 -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 1.996 121.868 119.914 -0.069 0.000 2.715 890 V HA 0.639 4.766 4.120 0.012 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 1.640 33.460 31.823 -0.005 0.000 1.007 890 V HN 0.599 nan 8.190 nan 0.000 0.437 891 K N 1.699 122.106 120.400 0.011 0.000 2.422 891 K HA 0.900 5.227 4.320 0.012 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 2.611 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 1.098 123.979 122.820 0.102 0.000 2.539 892 A HA 0.885 5.212 4.320 0.012 0.000 0.296 892 A C -1.753 175.884 177.584 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 0.536 123.299 122.820 -0.095 0.000 2.449 893 A HA 0.735 5.062 4.320 0.012 0.000 0.302 893 A C -0.313 176.993 177.584 -0.462 0.000 1.048 893 A CA -0.177 51.718 52.037 -0.237 0.000 0.708 893 A CB 1.132 19.998 19.000 -0.224 0.000 1.274 893 A HN 2.129 nan 8.150 nan 0.000 0.410 894 V N -0.069 119.521 119.914 -0.540 0.000 2.644 894 V HA 0.536 4.663 4.120 0.012 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 0.333 31.837 31.823 -0.531 0.000 1.006 894 V HN 0.725 nan 8.190 nan 0.000 0.472 895 Y N 3.773 123.882 120.300 -0.318 0.000 2.304 895 Y HA 0.362 4.918 4.550 0.010 0.000 0.327 895 Y C 1.504 177.114 175.900 -0.484 0.000 1.209 895 Y CA 0.511 58.280 58.100 -0.552 0.000 1.299 895 Y CB 0.619 38.539 38.460 -0.900 0.000 1.249 895 Y HN 0.976 nan 8.280 nan 0.000 0.519 896 H N -1.492 117.631 119.070 0.088 0.000 4.796 896 H HA -0.241 4.321 4.556 0.011 0.000 0.086 896 H C 0.228 175.539 175.328 -0.027 0.000 0.585 896 H CA 1.345 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 -0.278 118.895 119.070 0.171 0.000 2.408 897 H HA 0.324 4.886 4.556 0.009 0.000 0.345 897 H C 0.180 175.653 175.328 0.242 0.000 1.547 897 H CA 0.187 56.345 56.048 0.184 0.000 1.447 897 H CB 0.346 30.137 29.762 0.049 0.000 1.686 897 H HN 0.024 nan 8.280 nan 0.000 0.625 898 F N 0.773 120.813 119.950 0.150 0.000 2.577 898 F HA 0.322 4.855 4.527 0.010 0.000 0.342 898 F C -0.153 175.682 175.800 0.058 0.000 1.479 898 F CA -0.213 57.833 58.000 0.078 0.000 1.110 898 F CB 0.153 39.194 39.000 0.068 0.000 1.306 898 F HN 0.141 nan 8.300 nan 0.000 0.554 899 I N 0.985 121.611 120.570 0.094 0.000 2.460 899 I HA 0.661 4.838 4.170 0.012 0.000 0.298 899 I C -0.023 176.078 176.117 -0.027 0.000 0.989 899 I CA -0.733 60.590 61.300 0.038 0.000 1.173 899 I CB 2.025 39.994 38.000 -0.051 0.000 1.338 899 I HN 0.242 nan 8.210 nan 0.000 0.456 900 S N 2.793 118.569 115.700 0.127 0.000 2.537 900 S HA 0.602 5.079 4.470 0.012 0.000 0.271 900 S C -1.491 173.281 174.600 0.286 0.000 1.148 900 S CA -0.826 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 -0.286 120.313 120.400 0.333 0.000 2.523 901 D HA 0.829 5.476 4.640 0.012 0.000 0.236 901 D C -0.517 175.869 176.300 0.143 0.000 1.094 901 D CA -0.067 54.058 54.000 0.209 0.000 0.942 901 D CB 2.115 43.001 40.800 0.143 0.000 1.447 901 D HN 1.082 nan 8.370 nan 0.000 0.479 902 G N 0.053 108.917 108.800 0.107 0.000 2.734 902 G HA2 0.523 4.490 3.960 0.012 0.000 0.293 902 G HA3 0.523 4.490 3.960 0.012 0.000 0.293 902 G C -1.488 173.468 174.900 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 4.826 4.120 0.012 0.000 0.303 903 V C 0.217 176.376 176.094 0.109 0.000 1.041 903 V CA -1.146 61.239 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 2.841 123.450 120.500 0.181 0.000 2.363 904 R HA 0.422 4.769 4.340 0.012 0.000 0.297 904 R C -0.499 175.905 176.300 0.173 0.000 1.208 904 R CA -0.387 55.788 56.100 0.125 0.000 1.121 904 R CB 0.639 30.995 30.300 0.092 0.000 1.124 904 R HN 0.760 nan 8.270 nan 0.000 0.561 905 K N 1.121 121.559 120.400 0.064 0.000 2.123 905 K HA 0.450 4.777 4.320 0.012 0.000 0.248 905 K C -0.646 175.968 176.600 0.024 0.000 0.969 905 K CA -0.671 55.629 56.287 0.022 0.000 0.882 905 K CB 2.063 34.501 32.500 -0.104 0.000 1.080 905 K HN 0.327 nan 8.250 nan 0.000 0.441 906 S N 1.643 117.362 115.700 0.032 0.000 2.526 906 S HA 0.538 5.015 4.470 0.012 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 1.024 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 -0.012 121.223 121.223 0.021 0.000 2.354 907 L HA 0.736 5.083 4.340 0.012 0.000 0.264 907 L C -0.973 175.865 176.870 -0.054 0.000 1.008 907 L CA -1.053 53.772 54.840 -0.025 0.000 0.819 907 L CB 1.518 43.581 42.059 0.008 0.000 1.339 907 L HN 0.352 nan 8.230 nan 0.000 0.420 908 K N 1.907 122.211 120.400 -0.160 0.000 2.349 908 K HA 0.405 4.732 4.320 0.012 0.000 0.288 908 K C -0.806 175.727 176.600 -0.112 0.000 1.058 908 K CA -0.306 55.879 56.287 -0.171 0.000 0.953 908 K CB 1.423 33.736 32.500 -0.311 0.000 0.997 908 K HN 0.454 nan 8.250 nan 0.000 0.477 909 V N 4.524 124.388 119.914 -0.084 0.000 2.439 909 V HA 0.275 4.402 4.120 0.012 0.000 0.282 909 V C -0.165 175.885 176.094 -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 33.297 31.823 -0.111 0.000 0.983 909 V HN 0.419 nan 8.190 nan 0.000 0.460 910 V N 7.400 127.281 119.914 -0.055 0.000 2.656 910 V HA 0.528 4.655 4.120 0.012 0.000 0.307 910 V C -2.234 173.839 176.094 -0.034 0.000 1.051 910 V CA -1.811 60.464 62.300 -0.041 0.000 0.893 910 V CB 3.004 34.810 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 0.940 32.624 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 4.357 4.350 0.012 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