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_E 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 -0.598 119.826 120.400 0.039 0.000 2.601 730 D HA 0.076 4.716 4.640 0.000 0.000 0.350 730 D C 0.423 176.752 176.300 0.049 0.000 1.386 730 D CA 0.078 54.108 54.000 0.050 0.000 0.929 730 D CB 0.743 41.566 40.800 0.038 0.000 1.456 730 D HN 0.266 nan 8.370 nan 0.000 0.430 731 E N 0.149 120.370 120.200 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 -0.400 56.008 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 0.032 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 4.782 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 0.526 54.562 54.000 0.061 0.000 0.947 732 D CB -0.510 40.419 40.800 0.215 0.000 1.147 732 D HN 0.244 nan 8.370 nan 0.000 0.450 733 I N 0.184 120.601 120.570 -0.255 0.000 3.066 733 I HA 0.210 4.381 4.170 0.000 0.000 0.307 733 I C -1.163 174.710 176.117 -0.406 0.000 1.366 733 I CA -1.007 60.071 61.300 -0.370 0.000 0.972 733 I CB 1.827 39.812 38.000 -0.026 0.000 1.307 733 I HN -0.307 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 0.486 176.552 176.117 -0.084 0.000 1.011 734 I CA 0.049 61.238 61.300 -0.185 0.000 1.326 734 I CB 1.169 39.100 38.000 -0.114 0.000 1.427 734 I HN 0.491 nan 8.210 nan 0.000 0.537 735 A N 3.526 126.336 122.820 -0.018 0.000 2.305 735 A HA 0.334 4.654 4.320 0.000 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 1.180 121.381 120.200 0.002 0.000 2.233 736 E HA -0.259 4.091 4.350 0.000 0.000 0.199 736 E C 0.983 177.594 176.600 0.018 0.000 1.004 736 E CA 2.020 58.426 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 0.186 120.398 120.200 0.020 0.000 2.204 737 E HA -0.101 4.249 4.350 0.000 0.000 0.195 737 E C 1.270 177.887 176.600 0.029 0.000 0.990 737 E CA 0.910 57.325 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 0.178 nan 8.360 nan 0.000 0.477 738 N N -0.469 118.251 118.700 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 -0.008 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 0.113 nan 8.380 nan 0.000 0.517 739 I N 1.826 122.419 120.570 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 -0.341 60.986 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 6.597 126.537 119.914 0.044 0.000 2.333 740 V HA 0.172 4.292 4.120 0.000 0.000 0.274 740 V C 0.496 176.611 176.094 0.035 0.000 1.028 740 V CA -0.390 61.929 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 5.346 121.065 115.700 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 0.547 121.073 120.500 0.044 0.000 2.404 742 R HA 0.443 4.783 4.340 0.000 0.000 0.291 742 R C 0.594 176.857 176.300 -0.062 0.000 1.025 742 R CA -0.085 55.988 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 0.064 115.531 115.700 -0.389 0.000 2.612 743 S HA 0.049 4.519 4.470 0.000 0.000 0.278 743 S C 0.122 174.342 174.600 -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 1.514 121.236 120.200 -0.796 0.000 1.924 744 E HA 0.312 4.662 4.350 0.000 0.000 0.261 744 E C -1.508 174.738 176.600 -0.589 0.000 1.088 744 E CA -0.356 55.730 56.400 -0.525 0.000 0.909 744 E CB 0.052 29.540 29.700 -0.353 0.000 1.112 744 E HN 0.521 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 0.315 4.842 4.527 0.000 0.000 0.316 745 F C -1.902 173.966 175.800 0.113 0.000 1.222 745 F CA -2.268 55.774 58.000 0.071 0.000 1.207 745 F CB 0.021 39.048 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 0.023 63.270 63.100 0.243 0.000 0.783 746 P CB 1.015 32.802 31.700 0.146 0.000 0.898 747 E N -0.593 119.798 120.200 0.319 0.000 2.415 747 E HA 0.073 4.423 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 0.337 56.928 56.400 0.318 0.000 0.890 747 E CB 0.312 30.118 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 5.060 4.470 0.000 0.000 0.270 748 S C -1.139 173.680 174.600 0.364 0.000 1.142 748 S CA -1.146 57.236 58.200 0.305 0.000 0.870 748 S CB 1.581 64.869 63.200 0.147 0.000 1.112 748 S HN 0.300 nan 8.310 nan 0.000 0.466 749 W N 0.365 121.688 121.300 0.038 0.000 2.826 749 W HA 0.638 5.298 4.660 0.000 0.000 0.410 749 W C -0.882 175.665 176.519 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 29.294 29.460 -0.126 0.000 1.475 749 W HN 1.286 nan 8.180 nan 0.000 0.588 750 L N 1.573 122.960 121.223 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 0.258 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 2.520 123.816 121.300 -0.006 0.000 1.395 751 W HA 0.242 4.903 4.660 0.000 0.000 0.451 751 W C 0.321 176.841 176.519 0.001 0.000 0.619 751 W CA -0.387 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 5.209 4.740 0.000 0.000 0.285 752 N C -1.041 174.373 175.510 -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 0.204 120.057 119.914 -0.102 0.000 2.447 753 V HA 0.427 4.547 4.120 0.000 0.000 0.292 753 V C -0.615 175.438 176.094 -0.068 0.000 1.021 753 V CA -0.756 61.478 62.300 -0.109 0.000 0.850 753 V CB 1.331 33.095 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 2.656 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 1.367 121.744 120.400 -0.039 0.000 2.593 755 D HA 0.274 4.914 4.640 0.000 0.000 0.251 755 D C -0.197 176.084 176.300 -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 3.369 124.571 121.223 -0.035 0.000 2.376 756 L HA 0.120 4.460 4.340 0.000 0.000 0.250 756 L C 1.501 178.355 176.870 -0.027 0.000 1.335 756 L CA 0.166 54.987 54.840 -0.033 0.000 1.214 756 L CB -0.117 41.920 42.059 -0.036 0.000 1.395 756 L HN 0.103 nan 8.230 nan 0.000 0.424 757 K N 0.542 120.928 120.400 -0.023 0.000 2.404 757 K HA 0.097 4.417 4.320 0.000 0.000 0.194 757 K C 0.359 176.948 176.600 -0.018 0.000 1.023 757 K CA -0.034 56.242 56.287 -0.019 0.000 1.094 757 K CB 0.408 32.898 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 4.380 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 -1.723 54.666 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 0.126 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 -0.050 31.643 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 63.595 63.100 -0.018 0.000 0.766 760 P CB 0.547 32.238 31.700 -0.016 0.000 0.820 761 K N 2.934 123.323 120.400 -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 1.396 33.886 32.500 -0.016 0.000 1.178 761 K HN 0.319 nan 8.250 nan 0.000 0.437 762 N N 1.412 120.103 118.700 -0.015 0.000 2.747 762 N HA -0.197 4.543 4.740 0.000 0.000 0.249 762 N C 0.615 176.115 175.510 -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 -1.619 107.172 108.800 -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 -0.214 174.674 174.900 -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 1.966 122.523 120.570 -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 -1.120 60.164 61.300 -0.027 0.000 1.153 764 I CB 0.618 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 3.975 119.657 115.700 -0.029 0.000 2.558 765 S HA 0.305 4.775 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 0.374 58.557 58.200 -0.030 0.000 1.056 765 S CB 0.351 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 0.387 4.737 4.350 0.000 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 1.260 70.103 68.868 -0.040 0.000 0.970 766 T HN 0.519 nan 8.240 nan 0.000 0.438 767 K N 3.790 124.162 120.400 -0.046 0.000 2.221 767 K HA 0.621 4.941 4.320 0.000 0.000 0.258 767 K C -1.026 175.546 176.600 -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 5.311 126.511 121.223 -0.038 0.000 2.282 768 L HA 0.425 4.765 4.340 0.000 0.000 0.288 768 L C -0.193 176.658 176.870 -0.033 0.000 1.033 768 L CA -0.607 54.210 54.840 -0.039 0.000 0.807 768 L CB 1.493 43.532 42.059 -0.033 0.000 1.209 768 L HN 0.659 nan 8.230 nan 0.000 0.423 769 M N 3.165 122.743 119.600 -0.035 0.000 2.294 769 M HA 0.282 4.762 4.480 0.000 0.000 0.335 769 M C -0.789 175.491 176.300 -0.032 0.000 1.079 769 M CA -0.644 54.640 55.300 -0.026 0.000 0.982 769 M CB 1.977 34.562 32.600 -0.024 0.000 1.651 769 M HN 0.385 nan 8.290 nan 0.000 0.437 770 N N 4.324 123.007 118.700 -0.029 0.000 2.527 770 N HA 0.472 5.212 4.740 0.000 0.000 0.236 770 N C -1.177 174.286 175.510 -0.079 0.000 0.999 770 N CA -0.285 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 4.781 4.170 0.000 0.000 0.300 771 I C -1.223 174.813 176.117 -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 39.509 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 0.055 0.000 2.388 772 F HA 0.493 5.020 4.527 0.000 0.000 0.358 772 F C 0.208 175.901 175.800 -0.179 0.000 1.122 772 F CA -0.682 57.293 58.000 -0.042 0.000 1.056 772 F CB 1.550 40.500 39.000 -0.082 0.000 1.155 772 F HN 0.290 nan 8.300 nan 0.000 0.461 773 L N 4.589 125.813 121.223 0.003 0.000 2.461 773 L HA 0.143 4.483 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 -0.401 54.341 54.840 -0.164 0.000 0.836 773 L CB 0.378 42.482 42.059 0.075 0.000 1.105 773 L HN 0.488 nan 8.230 nan 0.000 0.477 774 K N 1.381 121.419 120.400 -0.604 0.000 2.090 774 K HA 0.122 4.442 4.320 0.000 0.000 0.250 774 K C 0.364 176.903 176.600 -0.101 0.000 1.004 774 K CA -0.603 55.400 56.287 -0.474 0.000 0.919 774 K CB 0.688 32.734 32.500 -0.756 0.000 1.045 774 K HN 0.399 nan 8.250 nan 0.000 0.471 775 D N 0.498 120.782 120.400 -0.195 0.000 2.263 775 D HA -0.083 4.557 4.640 0.000 0.000 0.208 775 D C -0.020 176.284 176.300 0.007 0.000 0.971 775 D CA 0.824 54.718 54.000 -0.177 0.000 0.867 775 D CB -0.080 40.443 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 4.518 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 -0.193 58.184 58.200 0.296 0.000 1.056 776 S CB 0.826 64.191 63.200 0.274 0.000 0.853 776 S HN 0.110 nan 8.310 nan 0.000 0.505 777 I N 2.626 123.132 120.570 -0.107 0.000 2.310 777 I HA 0.329 4.499 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 -0.271 0.000 1.216 777 I CB 0.581 38.247 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 -1.005 173.441 174.700 -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 70.232 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 4.881 4.350 0.000 0.000 0.283 779 T C -1.082 173.393 174.700 -0.374 0.000 0.992 779 T CA -0.296 61.605 62.100 -0.331 0.000 0.954 779 T CB 0.393 69.145 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 0.000 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 0.054 0.000 1.149 780 W HN 0.614 nan 8.180 nan 0.000 0.562 781 E N 3.950 124.256 120.200 0.177 0.000 2.145 781 E HA 0.373 4.723 4.350 0.000 0.000 0.262 781 E C -1.084 175.532 176.600 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 5.184 125.753 120.570 -0.002 0.000 2.342 782 I HA 0.229 4.399 4.170 0.000 0.000 0.291 782 I C -0.637 175.505 176.117 0.041 0.000 1.010 782 I CA -0.969 60.327 61.300 -0.007 0.000 1.308 782 I CB 1.024 39.049 38.000 0.042 0.000 1.400 782 I HN 0.505 nan 8.210 nan 0.000 0.488 783 L N 7.459 128.682 121.223 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 1.371 43.439 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 5.156 4.320 0.000 0.000 0.323 784 A C -1.280 176.266 177.584 -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 0.706 4.826 4.120 0.000 0.000 0.309 785 V C 0.312 176.361 176.094 -0.076 0.000 1.052 785 V CA -0.280 61.977 62.300 -0.070 0.000 0.908 785 V CB 2.002 33.784 31.823 -0.068 0.000 1.001 785 V HN 1.110 nan 8.190 nan 0.000 0.431 786 S N 4.762 120.427 115.700 -0.058 0.000 2.503 786 S HA 0.851 5.322 4.470 0.000 0.000 0.301 786 S C -0.886 173.686 174.600 -0.046 0.000 1.087 786 S CA -0.665 57.502 58.200 -0.055 0.000 1.042 786 S CB 1.630 64.801 63.200 -0.048 0.000 1.043 786 S HN 0.668 nan 8.310 nan 0.000 0.489 787 M N 3.729 123.302 119.600 -0.046 0.000 2.142 787 M HA 0.574 5.054 4.480 0.000 0.000 0.299 787 M C -0.854 175.427 176.300 -0.033 0.000 0.960 787 M CA 0.006 55.284 55.300 -0.037 0.000 0.920 787 M CB 1.780 34.356 32.600 -0.039 0.000 1.541 787 M HN 0.784 nan 8.290 nan 0.000 0.429 788 S N 2.313 117.997 115.700 -0.027 0.000 2.538 788 S HA 0.471 4.942 4.470 0.000 0.000 0.288 788 S C 0.102 174.690 174.600 -0.019 0.000 1.108 788 S CA -0.670 57.516 58.200 -0.023 0.000 0.971 788 S CB 0.888 64.074 63.200 -0.023 0.000 1.041 788 S HN 0.797 nan 8.310 nan 0.000 0.483 789 D N 4.008 124.398 120.400 -0.017 0.000 2.312 789 D HA -0.031 4.609 4.640 0.000 0.000 0.211 789 D C 1.275 177.568 176.300 -0.013 0.000 0.964 789 D CA 0.945 54.937 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 0.017 120.409 120.400 -0.014 0.000 2.021 790 K HA 0.071 4.392 4.320 0.000 0.000 0.205 790 K C 1.600 178.193 176.600 -0.013 0.000 1.047 790 K CA 0.728 57.007 56.287 -0.013 0.000 0.943 790 K CB 0.204 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 -0.101 120.290 120.400 -0.015 0.000 2.373 791 K HA 0.168 4.488 4.320 0.000 0.000 0.200 791 K C 0.783 177.373 176.600 -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 2.224 111.014 108.800 -0.016 0.000 2.512 792 G HA2 -0.292 3.669 3.960 0.000 0.000 0.240 792 G HA3 -0.292 3.669 3.960 0.000 0.000 0.240 792 G C -0.328 174.561 174.900 -0.020 0.000 1.246 792 G CA -0.160 44.930 45.100 -0.016 0.000 0.919 792 G HN 0.221 nan 8.290 nan 0.000 0.577 793 I N -0.470 120.089 120.570 -0.018 0.000 2.797 793 I HA 0.664 4.834 4.170 0.000 0.000 0.310 793 I C 0.196 176.301 176.117 -0.021 0.000 0.990 793 I CA -0.230 61.057 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 6.398 125.683 119.300 -0.024 0.000 3.146 794 C HA 0.280 4.740 4.460 0.000 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 6.511 126.414 119.914 -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 1.019 63.311 62.300 -0.014 0.000 1.103 795 V CB -0.007 31.812 31.823 -0.006 0.000 1.176 795 V HN 1.074 nan 8.190 nan 0.000 0.488 796 A N 4.983 127.793 122.820 -0.018 0.000 2.583 796 A HA 0.054 4.374 4.320 0.000 0.000 0.231 796 A C 0.634 178.221 177.584 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 4.925 4.640 0.000 0.000 0.236 797 D C -2.070 174.263 176.300 0.055 0.000 1.221 797 D CA -0.209 53.809 54.000 0.030 0.000 0.891 797 D CB -0.010 40.811 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 0.483 120.431 119.950 -0.004 0.000 2.579 799 F HA 0.368 4.895 4.527 0.000 0.000 0.325 799 F C -0.704 175.107 175.800 0.019 0.000 1.162 799 F CA -0.745 57.256 58.000 0.001 0.000 0.946 799 F CB 1.528 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 4.503 124.400 120.200 -0.506 0.000 2.277 800 E HA 0.635 4.985 4.350 0.000 0.000 0.274 800 E C -1.250 174.941 176.600 -0.681 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 2.061 121.760 119.914 -0.360 0.000 2.569 801 V HA 0.224 4.344 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 -0.866 61.322 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 4.207 118.746 114.554 -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 -0.348 61.732 62.100 -0.034 0.000 0.955 802 T CB 1.359 70.186 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 0.539 4.659 4.120 0.000 0.000 0.272 803 V C 0.149 176.239 176.094 -0.006 0.000 1.043 803 V CA -0.311 62.028 62.300 0.066 0.000 0.915 803 V CB 1.030 32.943 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 -1.662 174.719 176.300 0.136 0.000 1.391 804 M CA -0.636 54.692 55.300 0.046 0.000 0.786 804 M CB 2.855 35.475 32.600 0.033 0.000 1.798 804 M HN 0.664 nan 8.290 nan 0.000 0.442 805 Q N -0.320 119.635 119.800 0.258 0.000 2.527 805 Q HA 0.195 4.535 4.340 0.000 0.000 0.280 805 Q C -1.131 175.052 176.000 0.305 0.000 0.977 805 Q CA -0.575 55.407 55.803 0.298 0.000 0.837 805 Q CB 2.000 30.974 28.738 0.393 0.000 1.454 805 Q HN 0.650 nan 8.270 nan 0.000 0.387 806 D N 0.345 120.879 120.400 0.222 0.000 2.234 806 D HA 0.059 4.699 4.640 0.000 0.000 0.205 806 D C -0.371 176.023 176.300 0.157 0.000 0.962 806 D CA 1.151 55.263 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 0.474 5.001 4.527 0.000 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 1.244 40.156 39.000 -0.147 0.000 1.250 807 F HN -0.176 nan 8.300 nan 0.000 0.447 808 F N 3.849 123.249 119.950 -0.917 0.000 2.900 808 F HA 0.715 5.242 4.527 0.000 0.000 0.321 808 F C -2.176 173.272 175.800 -0.587 0.000 1.160 808 F CA -2.160 55.446 58.000 -0.657 0.000 0.890 808 F CB 0.502 39.398 39.000 -0.174 0.000 1.334 808 F HN 0.405 nan 8.300 nan 0.000 0.459 809 I N 0.930 121.567 120.570 0.113 0.000 2.562 809 I HA 0.518 4.688 4.170 0.000 0.000 0.301 809 I C -1.194 175.060 176.117 0.229 0.000 1.003 809 I CA -0.657 60.711 61.300 0.113 0.000 1.127 809 I CB 1.658 39.670 38.000 0.020 0.000 1.304 809 I HN 0.515 nan 8.210 nan 0.000 0.446 810 D N 5.068 125.601 120.400 0.223 0.000 2.460 810 D HA 0.287 4.927 4.640 0.000 0.000 0.232 810 D C -1.112 175.214 176.300 0.043 0.000 1.079 810 D CA -0.468 53.613 54.000 0.136 0.000 0.864 810 D CB 1.366 42.339 40.800 0.289 0.000 1.048 810 D HN 0.293 nan 8.370 nan 0.000 0.523 811 L N 5.043 126.249 121.223 -0.029 0.000 2.334 811 L HA 0.323 4.663 4.340 0.000 0.000 0.286 811 L C 0.024 176.854 176.870 -0.067 0.000 1.108 811 L CA -0.064 54.750 54.840 -0.042 0.000 0.875 811 L CB -0.101 41.921 42.059 -0.061 0.000 1.246 811 L HN 0.241 nan 8.230 nan 0.000 0.439 812 R N 5.081 125.563 120.500 -0.029 0.000 2.593 812 R HA 0.282 4.622 4.340 0.000 0.000 0.282 812 R C -0.888 175.399 176.300 -0.022 0.000 1.300 812 R CA -0.833 55.250 56.100 -0.029 0.000 1.221 812 R CB 0.206 30.505 30.300 -0.002 0.000 1.157 812 R HN 0.368 nan 8.270 nan 0.000 0.555 813 L N 3.795 124.997 121.223 -0.036 0.000 2.375 813 L HA 0.421 4.761 4.340 0.000 0.000 0.271 813 L C -1.561 175.313 176.870 0.006 0.000 1.107 813 L CA -2.018 52.810 54.840 -0.019 0.000 0.806 813 L CB 0.244 42.283 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 -0.018 4.532 4.550 0.000 0.000 0.288 815 Y C 0.589 176.496 175.900 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 -0.366 115.298 115.700 -0.059 0.000 2.562 816 S HA 0.621 5.091 4.470 0.000 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 1.145 64.244 63.200 -0.169 0.000 1.100 816 S HN 0.279 nan 8.310 nan 0.000 0.468 817 V N 0.541 120.446 119.914 -0.015 0.000 2.975 817 V HA 0.875 4.995 4.120 0.000 0.000 0.318 817 V C -0.114 175.978 176.094 -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 1.194 121.110 119.914 0.004 0.000 2.370 818 V HA 0.460 4.580 4.120 0.000 0.000 0.279 818 V C 0.543 176.627 176.094 -0.015 0.000 1.029 818 V CA -0.730 61.565 62.300 -0.008 0.000 0.870 818 V CB 0.903 32.726 31.823 0.000 0.000 0.984 818 V HN 0.945 nan 8.190 nan 0.000 0.451 819 R N 4.939 125.417 120.500 -0.037 0.000 2.481 819 R HA -0.086 4.254 4.340 0.000 0.000 0.291 819 R C 0.624 176.904 176.300 -0.033 0.000 0.934 819 R CA 1.033 57.101 56.100 -0.054 0.000 1.116 819 R CB -0.110 30.149 30.300 -0.067 0.000 0.895 819 R HN 0.948 nan 8.270 nan 0.000 0.410 820 N N 1.078 119.760 118.700 -0.030 0.000 2.979 820 N HA -0.173 4.567 4.740 0.000 0.000 0.234 820 N C -1.165 174.346 175.510 0.001 0.000 0.938 820 N CA 1.319 54.360 53.050 -0.015 0.000 0.961 820 N CB -0.764 37.712 38.487 -0.019 0.000 1.089 820 N HN 0.724 nan 8.380 nan 0.000 0.576 821 E N 0.770 120.974 120.200 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 2.757 122.575 119.800 0.030 0.000 2.274 822 Q HA 0.347 4.687 4.340 0.000 0.000 0.256 822 Q C -0.573 175.450 176.000 0.038 0.000 0.927 822 Q CA -0.496 55.330 55.803 0.039 0.000 0.939 822 Q CB 1.003 29.760 28.738 0.031 0.000 1.201 822 Q HN 0.431 nan 8.270 nan 0.000 0.426 823 V N 0.415 120.357 119.914 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 61.442 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 0.905 121.126 120.200 0.035 0.000 2.409 824 E HA 0.470 4.821 4.350 0.000 0.000 0.259 824 E C -0.861 175.758 176.600 0.031 0.000 0.932 824 E CA -0.698 55.724 56.400 0.036 0.000 0.809 824 E CB 1.495 31.208 29.700 0.022 0.000 1.341 824 E HN 0.884 nan 8.360 nan 0.000 0.405 825 I N 0.817 121.411 120.570 0.041 0.000 2.662 825 I HA 0.498 4.668 4.170 0.000 0.000 0.291 825 I C -0.269 175.873 176.117 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 4.447 124.960 120.500 0.021 0.000 2.437 826 R HA 0.605 4.945 4.340 0.000 0.000 0.310 826 R C -0.891 175.417 176.300 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 32.143 30.300 -0.023 0.000 1.161 826 R HN 0.875 nan 8.270 nan 0.000 0.446 827 A N 3.563 126.397 122.820 0.023 0.000 2.279 827 A HA 0.424 4.744 4.320 0.000 0.000 0.306 827 A C 0.078 177.635 177.584 -0.044 0.000 1.300 827 A CA -0.594 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 3.845 123.731 119.914 -0.046 0.000 2.383 828 V HA 0.310 4.430 4.120 0.000 0.000 0.275 828 V C -0.392 175.583 176.094 -0.199 0.000 1.036 828 V CA -0.424 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 6.026 127.060 121.223 -0.314 0.000 2.265 829 L HA 0.474 4.814 4.340 0.000 0.000 0.289 829 L C -0.568 175.998 176.870 -0.507 0.000 1.033 829 L CA -0.014 54.642 54.840 -0.307 0.000 0.814 829 L CB 0.580 42.550 42.059 -0.148 0.000 1.203 829 L HN 0.489 nan 8.230 nan 0.000 0.423 830 Y N 2.195 122.189 120.300 -0.511 0.000 2.326 830 Y HA 0.368 4.918 4.550 0.000 0.000 0.337 830 Y C 0.500 175.980 175.900 -0.700 0.000 1.023 830 Y CA -0.392 57.278 58.100 -0.715 0.000 1.143 830 Y CB 1.225 39.136 38.460 -0.914 0.000 1.183 830 Y HN 0.537 nan 8.280 nan 0.000 0.485 831 N N 2.935 121.373 118.700 -0.438 0.000 2.626 831 N HA 0.162 4.902 4.740 0.000 0.000 0.242 831 N C -1.384 173.923 175.510 -0.337 0.000 1.005 831 N CA -0.459 52.441 53.050 -0.250 0.000 0.905 831 N CB 0.094 38.516 38.487 -0.108 0.000 1.128 831 N HN 0.549 nan 8.380 nan 0.000 0.512 832 Y N 1.494 121.772 120.300 -0.037 0.000 2.683 832 Y HA 0.337 4.887 4.550 0.000 0.000 0.297 832 Y C 0.665 176.571 175.900 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 0.185 nan 8.280 nan 0.000 0.527 833 R N 1.688 122.243 120.500 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 1.039 31.350 30.300 0.018 0.000 0.966 833 R HN 0.524 nan 8.270 nan 0.000 0.432 834 Q N 2.665 122.510 119.800 0.076 0.000 1.991 834 Q HA -0.257 4.083 4.340 0.000 0.000 0.213 834 Q C 0.329 176.362 176.000 0.055 0.000 1.022 834 Q CA 2.077 57.920 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 4.942 4.740 0.000 0.000 0.235 835 N C -1.557 173.984 175.510 0.051 0.000 1.466 835 N CA -0.413 52.665 53.050 0.046 0.000 0.751 835 N CB 0.455 38.967 38.487 0.041 0.000 1.317 835 N HN 0.515 nan 8.380 nan 0.000 0.525 836 Q N -0.969 118.862 119.800 0.051 0.000 2.766 836 Q HA 0.192 4.532 4.340 0.000 0.000 0.240 836 Q C -1.778 174.253 176.000 0.053 0.000 0.993 836 Q CA -0.901 54.939 55.803 0.061 0.000 1.006 836 Q CB 1.019 29.815 28.738 0.097 0.000 1.804 836 Q HN 0.312 nan 8.270 nan 0.000 0.464 837 E N 3.594 123.822 120.200 0.046 0.000 2.373 837 E HA 0.427 4.777 4.350 0.000 0.000 0.263 837 E C -0.664 175.965 176.600 0.048 0.000 1.073 837 E CA -0.561 55.857 56.400 0.029 0.000 0.894 837 E CB 1.248 30.958 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 4.720 4.340 0.000 0.000 0.281 838 L C 0.020 176.870 176.870 -0.034 0.000 1.024 838 L CA -0.896 53.933 54.840 -0.019 0.000 0.810 838 L CB 1.476 43.467 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 4.899 4.320 0.000 0.000 0.267 839 K C -1.360 175.109 176.600 -0.217 0.000 1.025 839 K CA -0.455 55.811 56.287 -0.036 0.000 0.896 839 K CB 1.252 33.819 32.500 0.112 0.000 1.124 839 K HN 0.360 nan 8.250 nan 0.000 0.451 840 V N 4.321 124.099 119.914 -0.227 0.000 2.628 840 V HA 0.452 4.572 4.120 0.000 0.000 0.306 840 V C -0.301 175.617 176.094 -0.292 0.000 1.045 840 V CA -1.012 61.094 62.300 -0.323 0.000 0.905 840 V CB 1.514 33.240 31.823 -0.161 0.000 0.997 840 V HN 0.780 nan 8.190 nan 0.000 0.436 841 R N 3.457 123.724 120.500 -0.388 0.000 2.280 841 R HA 0.640 4.980 4.340 0.000 0.000 0.326 841 R C -1.307 174.918 176.300 -0.124 0.000 1.080 841 R CA -0.169 55.796 56.100 -0.225 0.000 1.002 841 R CB 1.336 31.497 30.300 -0.232 0.000 1.136 841 R HN 0.563 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 0.419 4.540 4.120 0.000 0.000 0.298 842 V C -0.773 175.352 176.094 0.051 0.000 1.048 842 V CA -0.406 61.903 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 4.585 124.827 120.200 0.070 0.000 2.313 843 E HA 0.270 4.620 4.350 0.000 0.000 0.280 843 E C -1.965 174.560 176.600 -0.125 0.000 0.898 843 E CA -0.827 55.581 56.400 0.012 0.000 0.803 843 E CB 1.767 31.462 29.700 -0.009 0.000 1.286 843 E HN 0.619 nan 8.360 nan 0.000 0.401 844 L N 5.821 126.803 121.223 -0.400 0.000 2.325 844 L HA 0.328 4.668 4.340 0.000 0.000 0.284 844 L C -1.129 175.587 176.870 -0.257 0.000 1.089 844 L CA -0.085 54.375 54.840 -0.634 0.000 0.836 844 L CB 0.231 41.454 42.059 -1.393 0.000 1.184 844 L HN 0.594 nan 8.230 nan 0.000 0.444 845 L N 4.839 125.960 121.223 -0.170 0.000 2.483 845 L HA 0.135 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 0.315 55.121 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 0.722 nan 8.230 nan 0.000 0.490 846 H N 2.602 121.650 119.070 -0.037 0.000 2.683 846 H HA 0.271 4.827 4.556 0.000 0.000 0.339 846 H C -0.579 174.758 175.328 0.015 0.000 1.081 846 H CA -0.075 55.967 56.048 -0.010 0.000 1.432 846 H CB 0.484 30.250 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 -2.095 173.130 175.510 -0.475 0.000 1.052 847 N CA -2.422 50.402 53.050 -0.377 0.000 0.887 847 N CB 1.824 40.342 38.487 0.051 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 0.496 177.747 177.300 -0.081 0.000 1.148 848 P CA 0.989 64.030 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 -2.095 120.668 122.820 -0.096 0.000 2.291 849 A HA 0.245 4.565 4.320 0.000 0.000 0.220 849 A C 0.309 177.626 177.584 -0.444 0.000 1.262 849 A CA 0.127 52.026 52.037 -0.229 0.000 0.867 849 A CB -0.996 17.845 19.000 -0.265 0.000 0.888 849 A HN 0.109 nan 8.150 nan 0.000 0.487 850 F N -3.285 116.596 119.950 -0.115 0.000 2.631 850 F HA 0.396 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 1.512 40.446 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 5.234 4.460 0.000 0.000 0.324 851 C C -0.410 174.626 174.990 0.075 0.000 1.120 851 C CA -0.326 58.743 59.018 0.086 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 4.705 120.435 115.700 0.050 0.000 2.634 852 S HA 0.538 5.008 4.470 0.000 0.000 0.296 852 S C 0.354 174.943 174.600 -0.019 0.000 1.104 852 S CA -0.850 57.358 58.200 0.013 0.000 0.920 852 S CB 1.140 64.331 63.200 -0.014 0.000 1.111 852 S HN 0.605 nan 8.310 nan 0.000 0.493 853 L N 0.486 121.635 121.223 -0.122 0.000 2.740 853 L HA 0.084 4.424 4.340 0.000 0.000 0.242 853 L C 1.073 177.875 176.870 -0.114 0.000 1.175 853 L CA 0.559 55.261 54.840 -0.230 0.000 0.859 853 L CB -1.099 40.572 42.059 -0.647 0.000 0.992 853 L HN 0.798 nan 8.230 nan 0.000 0.454 854 A N -0.019 122.811 122.820 0.017 0.000 2.271 854 A HA 0.573 4.893 4.320 0.000 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 0.571 19.659 19.000 0.146 0.000 1.175 854 A HN 0.195 nan 8.150 nan 0.000 0.512 855 T N -1.146 113.469 114.554 0.102 0.000 2.949 855 T HA 0.473 4.823 4.350 0.000 0.000 0.287 855 T C 1.409 175.875 174.700 -0.391 0.000 1.034 855 T CA 0.299 62.370 62.100 -0.048 0.000 1.018 855 T CB 0.874 69.719 68.868 -0.039 0.000 1.135 855 T HN 1.083 nan 8.240 nan 0.000 0.532 856 T N -0.445 113.742 114.554 -0.613 0.000 2.760 856 T HA -0.167 4.183 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 1.328 63.121 62.100 -0.511 0.000 1.139 856 T CB -0.454 68.243 68.868 -0.285 0.000 0.855 856 T HN 0.739 nan 8.240 nan 0.000 0.471 857 K N 0.083 120.394 120.400 -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 -0.318 55.925 56.287 -0.074 0.000 0.946 857 K CB 0.267 32.737 32.500 -0.051 0.000 1.069 857 K HN 0.165 nan 8.250 nan 0.000 0.472 858 R N 2.651 123.134 120.500 -0.030 0.000 2.389 858 R HA 0.123 4.463 4.340 0.000 0.000 0.295 858 R C -0.492 175.823 176.300 0.027 0.000 1.075 858 R CA -0.024 56.079 56.100 0.005 0.000 1.005 858 R CB 0.610 30.917 30.300 0.012 0.000 0.987 858 R HN 0.097 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 4.497 4.340 0.000 0.000 0.266 859 R C -0.446 175.950 176.300 0.160 0.000 1.086 859 R CA -0.715 55.434 56.100 0.083 0.000 1.160 859 R CB 0.498 30.833 30.300 0.059 0.000 1.138 859 R HN 0.520 nan 8.270 nan 0.000 0.567 860 H N 1.633 120.725 119.070 0.037 0.000 2.725 860 H HA 0.150 4.706 4.556 0.000 0.000 0.283 860 H C -1.186 174.212 175.328 0.115 0.000 1.110 860 H CA -0.534 55.558 56.048 0.074 0.000 1.289 860 H CB 0.308 30.122 29.762 0.086 0.000 1.400 860 H HN 0.434 nan 8.280 nan 0.000 0.493 861 Q N 2.985 122.777 119.800 -0.014 0.000 2.387 861 Q HA 0.520 4.860 4.340 0.000 0.000 0.273 861 Q C -0.989 174.951 176.000 -0.100 0.000 1.089 861 Q CA -1.383 54.375 55.803 -0.075 0.000 0.824 861 Q CB 2.642 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 0.219 119.951 119.800 -0.114 0.000 2.333 862 Q HA 0.630 4.970 4.340 0.000 0.000 0.266 862 Q C -0.999 174.966 176.000 -0.057 0.000 1.053 862 Q CA -0.563 55.191 55.803 -0.083 0.000 0.890 862 Q CB 2.148 30.812 28.738 -0.124 0.000 1.337 862 Q HN 0.628 nan 8.270 nan 0.000 0.474 863 T N 0.825 115.357 114.554 -0.038 0.000 2.847 863 T HA 0.631 4.981 4.350 0.000 0.000 0.291 863 T C -1.047 173.634 174.700 -0.033 0.000 0.998 863 T CA -0.586 61.496 62.100 -0.030 0.000 0.967 863 T CB 0.606 69.493 68.868 0.031 0.000 0.954 863 T HN 0.422 nan 8.240 nan 0.000 0.441 864 V N 1.194 121.075 119.914 -0.055 0.000 3.074 864 V HA 0.840 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 2.785 117.316 114.554 -0.039 0.000 2.786 865 T HA 0.699 5.049 4.350 0.000 0.000 0.283 865 T C -0.478 174.195 174.700 -0.046 0.000 0.992 865 T CA -0.067 62.015 62.100 -0.031 0.000 0.954 865 T CB 0.637 69.497 68.868 -0.013 0.000 0.934 865 T HN 0.576 nan 8.240 nan 0.000 0.440 866 I N 5.845 126.386 120.570 -0.049 0.000 2.354 866 I HA 0.370 4.540 4.170 0.000 0.000 0.292 866 I C -2.202 173.883 176.117 -0.053 0.000 0.989 866 I CA -2.681 58.579 61.300 -0.067 0.000 1.188 866 I CB 1.514 39.468 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 -2.543 174.729 177.300 -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 0.185 nan 4.420 nan 0.000 0.278 868 P C -0.800 176.485 177.300 -0.025 0.000 1.258 868 P CA -0.461 62.625 63.100 -0.022 0.000 0.811 868 P CB 0.215 31.921 31.700 0.010 0.000 1.063 869 K N -0.735 119.655 120.400 -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 57.024 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 4.984 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 57.455 58.200 -0.166 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 -0.272 0.000 2.482 871 S HA 0.778 5.249 4.470 0.000 0.000 0.303 871 S C -1.215 173.190 174.600 -0.325 0.000 1.091 871 S CA -0.722 57.193 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 2.123 123.152 121.223 -0.324 0.000 2.307 872 L HA 0.649 4.989 4.340 0.000 0.000 0.284 872 L C -0.056 176.675 176.870 -0.232 0.000 1.023 872 L CA -0.130 54.576 54.840 -0.222 0.000 0.810 872 L CB 1.710 43.673 42.059 -0.160 0.000 1.231 872 L HN 0.826 nan 8.230 nan 0.000 0.423 873 S N 3.066 118.656 115.700 -0.183 0.000 2.525 873 S HA 0.703 5.173 4.470 0.000 0.000 0.278 873 S C -0.799 173.705 174.600 -0.159 0.000 1.234 873 S CA -0.473 57.630 58.200 -0.162 0.000 1.058 873 S CB 0.783 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 7.604 127.415 119.914 -0.172 0.000 2.357 874 V HA 0.344 4.464 4.120 0.000 0.000 0.281 874 V C -2.455 173.448 176.094 -0.318 0.000 1.015 874 V CA -1.897 60.247 62.300 -0.259 0.000 0.827 874 V CB 1.367 33.021 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 -1.303 175.778 177.300 -0.364 0.000 1.204 875 P CA 0.177 63.149 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 1.352 121.652 120.300 -0.000 0.000 2.329 876 Y HA 0.351 4.901 4.550 0.000 0.000 0.328 876 Y C 0.078 175.985 175.900 0.011 0.000 0.992 876 Y CA -1.134 56.984 58.100 0.029 0.000 1.151 876 Y CB 1.661 40.123 38.460 0.002 0.000 1.150 876 Y HN 0.136 nan 8.280 nan 0.000 0.450 877 V N 5.448 125.467 119.914 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 -0.363 61.995 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 0.701 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 0.895 5.065 4.170 0.000 0.000 0.316 878 I C -1.333 174.852 176.117 0.113 0.000 1.182 878 I CA -1.255 60.092 61.300 0.077 0.000 0.942 878 I CB 2.430 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 1.770 121.785 119.914 0.168 0.000 2.567 879 V HA 0.424 4.544 4.120 0.000 0.000 0.298 879 V C -2.603 173.589 176.094 0.163 0.000 1.047 879 V CA -1.343 61.037 62.300 0.133 0.000 0.880 879 V CB 1.868 33.731 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 0.345 177.520 177.300 -0.208 0.000 1.216 880 P CA 0.081 63.083 63.100 -0.163 0.000 0.771 880 P CB 0.939 32.590 31.700 -0.083 0.000 0.864 881 L N 1.539 122.556 121.223 -0.342 0.000 2.749 881 L HA 0.239 4.579 4.340 0.000 0.000 0.242 881 L C 0.579 177.336 176.870 -0.189 0.000 1.103 881 L CA 0.449 55.168 54.840 -0.202 0.000 0.906 881 L CB 0.024 41.988 42.059 -0.158 0.000 1.228 881 L HN 0.334 nan 8.230 nan 0.000 0.517 882 K N 0.533 120.781 120.400 -0.253 0.000 2.468 882 K HA 0.399 4.719 4.320 0.000 0.000 0.252 882 K C -0.121 176.378 176.600 -0.170 0.000 0.932 882 K CA -0.531 55.650 56.287 -0.178 0.000 0.794 882 K CB 2.112 34.516 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 0.337 4.687 4.350 0.000 0.000 0.342 883 T C 0.979 175.623 174.700 -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 68.889 68.868 -0.065 0.000 1.070 883 T HN 0.968 nan 8.240 nan 0.000 0.524 884 G N -0.150 108.607 108.800 -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 -0.096 44.966 45.100 -0.063 0.000 0.912 884 G HN 1.133 nan 8.290 nan 0.000 0.574 885 L N 1.465 122.657 121.223 -0.051 0.000 2.295 885 L HA 0.482 4.822 4.340 0.000 0.000 0.288 885 L C 0.454 177.312 176.870 -0.019 0.000 1.079 885 L CA -0.137 54.682 54.840 -0.034 0.000 0.830 885 L CB 0.827 42.873 42.059 -0.021 0.000 1.200 885 L HN 0.582 nan 8.230 nan 0.000 0.438 886 Q N 3.352 123.154 119.800 0.003 0.000 2.241 886 Q HA 0.441 4.781 4.340 0.000 0.000 0.262 886 Q C -0.618 175.512 176.000 0.218 0.000 1.014 886 Q CA -0.481 55.366 55.803 0.073 0.000 0.885 886 Q CB 2.173 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 0.275 120.662 120.200 0.312 0.000 2.244 887 E HA 0.427 4.777 4.350 0.000 0.000 0.260 887 E C -1.286 175.338 176.600 0.041 0.000 0.884 887 E CA -0.584 55.911 56.400 0.160 0.000 0.777 887 E CB 1.306 31.058 29.700 0.088 0.000 1.197 887 E HN 0.248 nan 8.360 nan 0.000 0.416 888 V N 3.226 123.070 119.914 -0.117 0.000 2.567 888 V HA 0.414 4.535 4.120 0.000 0.000 0.289 888 V C 0.042 176.049 176.094 -0.144 0.000 1.049 888 V CA -0.470 61.662 62.300 -0.279 0.000 0.969 888 V CB 1.186 32.816 31.823 -0.322 0.000 0.995 888 V HN 0.822 nan 8.190 nan 0.000 0.471 889 E N 2.962 123.068 120.200 -0.156 0.000 2.278 889 E HA 0.633 4.983 4.350 0.000 0.000 0.272 889 E C -1.676 174.856 176.600 -0.114 0.000 0.890 889 E CA -0.569 55.778 56.400 -0.088 0.000 0.770 889 E CB 2.189 31.862 29.700 -0.044 0.000 1.212 889 E HN 0.577 nan 8.360 nan 0.000 0.415 890 V N 1.993 121.866 119.914 -0.069 0.000 2.628 890 V HA 0.640 4.760 4.120 0.000 0.000 0.306 890 V C -0.373 175.723 176.094 0.003 0.000 1.045 890 V CA -0.965 61.302 62.300 -0.055 0.000 0.905 890 V CB 1.639 33.459 31.823 -0.005 0.000 0.997 890 V HN 0.599 nan 8.190 nan 0.000 0.436 891 K N 1.702 122.109 120.400 0.011 0.000 2.422 891 K HA 0.900 5.220 4.320 0.000 0.000 0.251 891 K C -0.856 175.779 176.600 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 1.100 123.981 122.820 0.102 0.000 2.539 892 A HA 0.884 5.204 4.320 0.000 0.000 0.296 892 A C -1.752 175.885 177.584 0.089 0.000 1.073 892 A CA -0.683 51.421 52.037 0.112 0.000 0.700 892 A CB 1.914 21.056 19.000 0.237 0.000 1.296 892 A HN 0.682 nan 8.150 nan 0.000 0.405 893 A N 0.542 123.305 122.820 -0.095 0.000 2.449 893 A HA 0.735 5.055 4.320 0.000 0.000 0.302 893 A C -0.310 176.997 177.584 -0.462 0.000 1.048 893 A CA -0.178 51.717 52.037 -0.237 0.000 0.708 893 A CB 1.131 19.997 19.000 -0.224 0.000 1.274 893 A HN 2.129 nan 8.150 nan 0.000 0.410 894 V N -0.070 119.520 119.914 -0.541 0.000 2.644 894 V HA 0.536 4.656 4.120 0.000 0.000 0.295 894 V C -0.352 175.524 176.094 -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 31.838 31.823 -0.531 0.000 1.006 894 V HN 0.724 nan 8.190 nan 0.000 0.472 895 Y N 3.763 123.872 120.300 -0.318 0.000 2.304 895 Y HA 0.362 4.912 4.550 0.000 0.000 0.327 895 Y C 1.503 177.112 175.900 -0.485 0.000 1.209 895 Y CA 0.508 58.277 58.100 -0.552 0.000 1.299 895 Y CB 0.620 38.541 38.460 -0.900 0.000 1.249 895 Y HN 0.976 nan 8.280 nan 0.000 0.519 896 H N -1.489 117.634 119.070 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 -0.027 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 -0.282 118.891 119.070 0.171 0.000 2.408 897 H HA 0.325 4.881 4.556 0.000 0.000 0.345 897 H C 0.178 175.651 175.328 0.242 0.000 1.547 897 H CA 0.185 56.343 56.048 0.184 0.000 1.447 897 H CB 0.348 30.139 29.762 0.049 0.000 1.686 897 H HN 0.023 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 0.000 0.000 0.342 898 F C -0.154 175.680 175.800 0.058 0.000 1.479 898 F CA -0.214 57.833 58.000 0.078 0.000 1.110 898 F CB 0.153 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 0.987 121.613 120.570 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 2.025 39.995 38.000 -0.050 0.000 1.338 899 I HN 0.242 nan 8.210 nan 0.000 0.456 900 S N 2.789 118.565 115.700 0.127 0.000 2.537 900 S HA 0.601 5.071 4.470 0.000 0.000 0.271 900 S C -1.491 173.281 174.600 0.286 0.000 1.148 900 S CA -0.826 57.481 58.200 0.179 0.000 0.868 900 S CB 2.885 66.138 63.200 0.088 0.000 1.115 900 S HN 0.652 nan 8.310 nan 0.000 0.461 901 D N -0.282 120.318 120.400 0.333 0.000 2.523 901 D HA 0.829 5.469 4.640 0.000 0.000 0.236 901 D C -0.514 175.871 176.300 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 0.051 108.915 108.800 0.107 0.000 2.734 902 G HA2 0.523 4.484 3.960 0.000 0.000 0.293 902 G HA3 0.523 4.484 3.960 0.000 0.000 0.293 902 G C -1.489 173.467 174.900 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 0.798 120.766 119.914 0.090 0.000 2.581 903 V HA 0.699 4.819 4.120 0.000 0.000 0.303 903 V C 0.216 176.375 176.094 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 2.842 123.450 120.500 0.181 0.000 2.363 904 R HA 0.422 4.763 4.340 0.000 0.000 0.297 904 R C -0.499 175.905 176.300 0.173 0.000 1.208 904 R CA -0.388 55.787 56.100 0.125 0.000 1.121 904 R CB 0.640 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 1.122 121.560 120.400 0.063 0.000 2.123 905 K HA 0.450 4.770 4.320 0.000 0.000 0.248 905 K C -0.647 175.968 176.600 0.024 0.000 0.969 905 K CA -0.671 55.629 56.287 0.022 0.000 0.882 905 K CB 2.062 34.500 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 0.031 0.000 2.526 906 S HA 0.537 5.007 4.470 0.000 0.000 0.293 906 S C -0.943 173.663 174.600 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 -0.006 121.229 121.223 0.021 0.000 2.354 907 L HA 0.736 5.076 4.340 0.000 0.000 0.264 907 L C -0.969 175.868 176.870 -0.054 0.000 1.008 907 L CA -1.052 53.773 54.840 -0.025 0.000 0.819 907 L CB 1.514 43.577 42.059 0.008 0.000 1.339 907 L HN 0.352 nan 8.230 nan 0.000 0.420 908 K N 1.907 122.212 120.400 -0.160 0.000 2.349 908 K HA 0.404 4.724 4.320 0.000 0.000 0.288 908 K C -0.807 175.726 176.600 -0.112 0.000 1.058 908 K CA -0.306 55.879 56.287 -0.171 0.000 0.953 908 K CB 1.422 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 4.395 4.120 0.000 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 7.397 127.277 119.914 -0.055 0.000 2.656 910 V HA 0.529 4.649 4.120 0.000 0.000 0.307 910 V C -2.233 173.840 176.094 -0.034 0.000 1.051 910 V CA -1.809 60.466 62.300 -0.041 0.000 0.893 910 V CB 3.003 34.810 31.823 -0.028 0.000 0.999 910 V HN 0.754 nan 8.190 nan 0.000 0.426 911 P HA 0.325 nan 4.420 nan 0.000 0.276 911 P C -1.109 176.182 177.300 -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