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 2qki_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 VVPEGI 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 0.000 176.918 176.870 0.081 0.000 1.165 729 L CA 0.000 54.872 54.840 0.054 0.000 0.813 729 L CB 0.000 42.107 42.059 0.080 0.000 0.961 730 D N 0.597 121.071 120.400 0.124 0.000 2.104 730 D HA -0.205 4.436 4.640 0.002 0.000 0.194 730 D C 1.275 177.674 176.300 0.165 0.000 0.994 730 D CA 2.094 56.193 54.000 0.164 0.000 0.830 730 D CB 0.266 41.202 40.800 0.228 0.000 0.959 730 D HN 0.703 nan 8.370 nan 0.000 0.452 731 E N -0.595 119.699 120.200 0.157 0.000 3.708 731 E HA -0.307 4.044 4.350 0.002 0.000 0.307 731 E C 0.057 176.702 176.600 0.076 0.000 0.696 731 E CA 1.382 57.832 56.400 0.084 0.000 1.048 731 E CB -2.027 27.710 29.700 0.062 0.000 1.556 731 E HN 0.223 nan 8.360 nan 0.000 0.448 732 D N 1.180 121.657 120.400 0.129 0.000 2.767 732 D HA 0.397 5.038 4.640 0.002 0.000 0.231 732 D C -0.315 175.995 176.300 0.018 0.000 1.105 732 D CA 0.340 54.417 54.000 0.128 0.000 1.024 732 D CB -0.304 40.649 40.800 0.254 0.000 1.123 732 D HN 0.449 nan 8.370 nan 0.000 0.470 733 I N 0.365 120.891 120.570 -0.072 0.000 2.908 733 I HA 0.278 4.449 4.170 0.002 0.000 0.300 733 I C -0.796 175.202 176.117 -0.197 0.000 1.385 733 I CA -1.067 60.082 61.300 -0.251 0.000 1.004 733 I CB 1.872 39.521 38.000 -0.585 0.000 1.309 733 I HN -0.187 nan 8.210 nan 0.000 0.449 734 I N 5.100 125.505 120.570 -0.275 0.000 2.556 734 I HA 0.263 4.434 4.170 0.002 0.000 0.284 734 I C 0.825 176.840 176.117 -0.169 0.000 1.114 734 I CA -0.060 61.090 61.300 -0.249 0.000 1.418 734 I CB 1.062 38.833 38.000 -0.381 0.000 1.394 734 I HN 0.610 nan 8.210 nan 0.000 0.552 735 A N 5.858 128.618 122.820 -0.100 0.000 2.498 735 A HA 0.026 4.347 4.320 0.002 0.000 0.239 735 A C 1.460 179.004 177.584 -0.067 0.000 1.068 735 A CA -0.239 51.758 52.037 -0.067 0.000 0.766 735 A CB 0.389 19.371 19.000 -0.030 0.000 1.003 735 A HN 0.883 nan 8.150 nan 0.000 0.497 736 E N 1.237 121.405 120.200 -0.052 0.000 2.085 736 E HA -0.230 4.121 4.350 0.002 0.000 0.194 736 E C 0.971 177.555 176.600 -0.027 0.000 0.994 736 E CA 2.085 58.461 56.400 -0.040 0.000 0.801 736 E CB -0.017 29.667 29.700 -0.027 0.000 0.743 736 E HN 0.817 nan 8.360 nan 0.000 0.453 737 E N 0.241 120.430 120.200 -0.018 0.000 2.494 737 E HA 0.074 4.425 4.350 0.002 0.000 0.193 737 E C 0.956 177.551 176.600 -0.009 0.000 1.074 737 E CA 0.123 56.518 56.400 -0.009 0.000 0.867 737 E CB -0.081 29.617 29.700 -0.003 0.000 0.924 737 E HN 0.264 nan 8.360 nan 0.000 0.502 738 N N 0.406 119.096 118.700 -0.018 0.000 2.236 738 N HA 0.145 4.887 4.740 0.002 0.000 0.196 738 N C -0.326 175.169 175.510 -0.025 0.000 1.114 738 N CA 0.095 53.137 53.050 -0.013 0.000 0.859 738 N CB 0.810 39.290 38.487 -0.013 0.000 0.982 738 N HN 0.199 nan 8.380 nan 0.000 0.493 739 I N 1.862 122.414 120.570 -0.029 0.000 2.312 739 I HA 0.169 4.341 4.170 0.002 0.000 0.290 739 I C -0.243 175.869 176.117 -0.009 0.000 1.008 739 I CA -0.587 60.699 61.300 -0.024 0.000 1.226 739 I CB 1.732 39.717 38.000 -0.025 0.000 1.371 739 I HN -0.324 nan 8.210 nan 0.000 0.468 740 V N 5.651 125.562 119.914 -0.004 0.000 2.385 740 V HA 0.176 4.297 4.120 0.002 0.000 0.269 740 V C 0.595 176.687 176.094 -0.004 0.000 1.043 740 V CA -0.360 61.935 62.300 -0.008 0.000 0.906 740 V CB 1.000 32.814 31.823 -0.014 0.000 0.995 740 V HN 0.734 nan 8.190 nan 0.000 0.467 741 S N 5.015 120.713 115.700 -0.003 0.000 2.562 741 S HA 0.258 4.729 4.470 0.002 0.000 0.281 741 S C 0.531 175.123 174.600 -0.012 0.000 1.333 741 S CA -0.354 57.853 58.200 0.012 0.000 1.052 741 S CB 0.247 63.459 63.200 0.021 0.000 0.884 741 S HN 0.632 nan 8.310 nan 0.000 0.506 742 R N 1.511 122.023 120.500 0.019 0.000 2.491 742 R HA 0.166 4.507 4.340 0.002 0.000 0.283 742 R C 0.940 177.134 176.300 -0.177 0.000 1.072 742 R CA 0.194 56.259 56.100 -0.058 0.000 1.048 742 R CB 0.509 30.860 30.300 0.085 0.000 0.983 742 R HN 0.811 nan 8.270 nan 0.000 0.450 743 S N 0.415 115.780 115.700 -0.558 0.000 2.700 743 S HA 0.040 4.512 4.470 0.002 0.000 0.272 743 S C -0.214 173.845 174.600 -0.901 0.000 1.052 743 S CA -0.624 57.200 58.200 -0.628 0.000 1.317 743 S CB 0.436 63.513 63.200 -0.204 0.000 1.212 743 S HN 0.592 nan 8.310 nan 0.000 0.675 744 E N 1.529 121.183 120.200 -0.910 0.000 1.936 744 E HA 0.312 4.664 4.350 0.002 0.000 0.267 744 E C -1.481 174.781 176.600 -0.565 0.000 1.076 744 E CA -0.334 55.721 56.400 -0.575 0.000 0.870 744 E CB 0.188 29.658 29.700 -0.383 0.000 1.093 744 E HN 0.442 nan 8.360 nan 0.000 0.411 745 F N 3.421 123.372 119.950 0.002 0.000 2.627 745 F HA 0.243 4.771 4.527 0.002 0.000 0.329 745 F C -1.790 174.073 175.800 0.105 0.000 1.378 745 F CA -2.351 55.685 58.000 0.061 0.000 1.134 745 F CB 0.158 39.181 39.000 0.039 0.000 1.229 745 F HN 0.218 nan 8.300 nan 0.000 0.537 746 P HA 0.229 nan 4.420 nan 0.000 0.277 746 P C 0.302 177.840 177.300 0.396 0.000 1.240 746 P CA -0.193 63.049 63.100 0.235 0.000 0.798 746 P CB 1.668 33.448 31.700 0.133 0.000 0.979 747 E N 0.118 120.506 120.200 0.313 0.000 2.216 747 E HA 0.007 4.358 4.350 0.002 0.000 0.192 747 E C 0.594 177.451 176.600 0.428 0.000 0.988 747 E CA 0.623 57.219 56.400 0.326 0.000 0.834 747 E CB 0.148 29.961 29.700 0.187 0.000 0.772 747 E HN 0.605 nan 8.360 nan 0.000 0.479 748 S N -0.412 115.515 115.700 0.378 0.000 2.588 748 S HA 0.595 5.066 4.470 0.002 0.000 0.275 748 S C -1.190 173.656 174.600 0.411 0.000 1.130 748 S CA -1.102 57.323 58.200 0.375 0.000 0.855 748 S CB 1.820 65.135 63.200 0.192 0.000 1.116 748 S HN 0.347 nan 8.310 nan 0.000 0.472 749 W N -0.098 121.218 121.300 0.026 0.000 2.798 749 W HA 0.598 5.260 4.660 0.003 0.000 0.434 749 W C -0.735 175.809 176.519 0.042 0.000 1.055 749 W CA -0.989 56.353 57.345 -0.005 0.000 1.205 749 W CB -0.423 28.962 29.460 -0.125 0.000 1.460 749 W HN 1.218 nan 8.180 nan 0.000 0.609 750 L N 1.513 122.734 121.223 -0.002 0.000 3.737 750 L HA -0.223 4.118 4.340 0.002 0.000 0.418 750 L C 0.134 176.989 176.870 -0.025 0.000 1.216 750 L CA 0.440 55.161 54.840 -0.197 0.000 0.915 750 L CB -1.093 40.515 42.059 -0.751 0.000 1.834 750 L HN 0.537 nan 8.230 nan 0.000 0.943 751 W N 2.480 123.735 121.300 -0.075 0.000 2.110 751 W HA 0.287 4.947 4.660 -0.000 0.000 0.450 751 W C 0.240 176.739 176.519 -0.034 0.000 0.893 751 W CA -0.345 56.971 57.345 -0.048 0.000 1.688 751 W CB 0.079 29.535 29.460 -0.008 0.000 1.779 751 W HN 0.358 nan 8.180 nan 0.000 0.300 752 N N 2.355 120.945 118.700 -0.185 0.000 2.312 752 N HA 0.393 5.134 4.740 0.002 0.000 0.296 752 N C -1.282 174.088 175.510 -0.234 0.000 1.193 752 N CA -0.622 52.340 53.050 -0.148 0.000 0.773 752 N CB 2.460 40.891 38.487 -0.094 0.000 1.435 752 N HN 0.045 nan 8.380 nan 0.000 0.484 753 V N 0.830 120.647 119.914 -0.162 0.000 2.483 753 V HA 0.536 4.657 4.120 0.002 0.000 0.297 753 V C -1.347 174.684 176.094 -0.104 0.000 1.027 753 V CA -0.365 61.842 62.300 -0.156 0.000 0.855 753 V CB 1.218 32.956 31.823 -0.141 0.000 0.995 753 V HN 0.507 nan 8.190 nan 0.000 0.424 754 E N 4.363 124.501 120.200 -0.104 0.000 2.234 754 E HA 0.490 4.841 4.350 0.002 0.000 0.266 754 E C -1.526 175.030 176.600 -0.073 0.000 0.877 754 E CA -0.582 55.770 56.400 -0.080 0.000 0.758 754 E CB 2.450 32.099 29.700 -0.085 0.000 1.170 754 E HN 0.686 nan 8.360 nan 0.000 0.415 755 D N 2.366 122.731 120.400 -0.058 0.000 2.193 755 D HA 0.269 4.910 4.640 0.002 0.000 0.244 755 D C 0.117 176.388 176.300 -0.048 0.000 1.064 755 D CA -0.481 53.488 54.000 -0.052 0.000 0.845 755 D CB 1.752 42.526 40.800 -0.042 0.000 1.148 755 D HN 0.253 nan 8.370 nan 0.000 0.464 756 L N 3.599 124.793 121.223 -0.048 0.000 2.391 756 L HA 0.102 4.443 4.340 0.002 0.000 0.249 756 L C 1.719 178.566 176.870 -0.037 0.000 1.308 756 L CA 0.042 54.855 54.840 -0.045 0.000 1.209 756 L CB -0.282 41.749 42.059 -0.047 0.000 1.401 756 L HN 0.284 nan 8.230 nan 0.000 0.416 757 K N -1.031 119.348 120.400 -0.035 0.000 2.361 757 K HA 0.129 4.451 4.320 0.002 0.000 0.194 757 K C 0.187 176.770 176.600 -0.027 0.000 1.032 757 K CA -0.324 55.945 56.287 -0.029 0.000 1.048 757 K CB 0.332 32.816 32.500 -0.027 0.000 0.842 757 K HN 0.182 nan 8.250 nan 0.000 0.526 758 E N 3.883 124.065 120.200 -0.030 0.000 2.465 758 E HA 0.040 4.392 4.350 0.002 0.000 0.260 758 E C -2.285 174.300 176.600 -0.026 0.000 0.980 758 E CA -1.733 54.651 56.400 -0.028 0.000 0.927 758 E CB 0.118 29.798 29.700 -0.032 0.000 0.934 758 E HN 0.189 nan 8.360 nan 0.000 0.459 759 P HA 0.019 nan 4.420 nan 0.000 0.264 759 P C -2.414 174.872 177.300 -0.022 0.000 1.193 759 P CA -1.010 62.077 63.100 -0.021 0.000 0.763 759 P CB -0.149 31.541 31.700 -0.018 0.000 0.810 760 P HA 0.175 nan 4.420 nan 0.000 0.271 760 P C -0.495 176.793 177.300 -0.020 0.000 1.216 760 P CA -0.103 62.984 63.100 -0.022 0.000 0.776 760 P CB 0.783 32.470 31.700 -0.022 0.000 0.881 761 K N 3.079 123.466 120.400 -0.021 0.000 2.385 761 K HA 0.282 4.603 4.320 0.002 0.000 0.229 761 K C -0.210 176.379 176.600 -0.018 0.000 1.089 761 K CA -0.270 56.006 56.287 -0.019 0.000 1.060 761 K CB 0.048 32.536 32.500 -0.020 0.000 1.698 761 K HN 0.391 nan 8.250 nan 0.000 0.469 762 N N -0.358 118.331 118.700 -0.017 0.000 1.758 762 N HA -0.122 4.620 4.740 0.002 0.000 0.252 762 N C 0.446 175.945 175.510 -0.017 0.000 0.811 762 N CA 0.833 53.873 53.050 -0.016 0.000 1.466 762 N CB -1.211 37.266 38.487 -0.018 0.000 1.951 762 N HN 0.384 nan 8.380 nan 0.000 0.317 763 G N -0.150 108.639 108.800 -0.018 0.000 3.441 763 G HA2 0.336 4.297 3.960 0.002 0.000 0.263 763 G HA3 0.336 4.297 3.960 0.002 0.000 0.263 763 G C -0.299 174.587 174.900 -0.023 0.000 1.014 763 G CA 0.046 45.135 45.100 -0.020 0.000 0.833 763 G HN 0.321 nan 8.290 nan 0.000 0.514 764 I N 2.581 123.136 120.570 -0.024 0.000 2.322 764 I HA 0.266 4.437 4.170 0.002 0.000 0.292 764 I C -0.109 175.990 176.117 -0.031 0.000 1.060 764 I CA -0.045 61.238 61.300 -0.029 0.000 1.309 764 I CB 0.522 38.505 38.000 -0.030 0.000 1.415 764 I HN -0.147 nan 8.210 nan 0.000 0.492 765 S N 5.021 120.700 115.700 -0.035 0.000 2.480 765 S HA 0.484 4.955 4.470 0.002 0.000 0.286 765 S C 0.267 174.840 174.600 -0.045 0.000 1.180 765 S CA -0.535 57.642 58.200 -0.037 0.000 1.075 765 S CB 1.343 64.521 63.200 -0.036 0.000 0.996 765 S HN 0.580 nan 8.310 nan 0.000 0.487 766 T N 2.987 117.514 114.554 -0.045 0.000 2.771 766 T HA 0.407 4.758 4.350 0.002 0.000 0.281 766 T C -0.235 174.432 174.700 -0.054 0.000 0.982 766 T CA -0.741 61.327 62.100 -0.054 0.000 0.978 766 T CB 0.881 69.718 68.868 -0.052 0.000 0.930 766 T HN 0.498 nan 8.240 nan 0.000 0.447 767 K N 4.201 124.563 120.400 -0.063 0.000 2.339 767 K HA 0.510 4.831 4.320 0.002 0.000 0.264 767 K C -0.903 175.655 176.600 -0.070 0.000 0.986 767 K CA -0.661 55.588 56.287 -0.062 0.000 0.866 767 K CB 0.445 32.906 32.500 -0.065 0.000 1.103 767 K HN 0.518 nan 8.250 nan 0.000 0.441 768 L N 5.152 126.338 121.223 -0.062 0.000 2.312 768 L HA 0.525 4.866 4.340 0.002 0.000 0.281 768 L C -0.088 176.744 176.870 -0.065 0.000 1.070 768 L CA -0.590 54.211 54.840 -0.065 0.000 0.805 768 L CB 1.379 43.404 42.059 -0.056 0.000 1.174 768 L HN 0.717 nan 8.230 nan 0.000 0.434 769 M N 3.915 123.471 119.600 -0.073 0.000 2.324 769 M HA 0.324 4.805 4.480 0.002 0.000 0.288 769 M C -1.511 174.737 176.300 -0.086 0.000 1.097 769 M CA -0.446 54.810 55.300 -0.073 0.000 0.928 769 M CB 2.097 34.651 32.600 -0.076 0.000 1.648 769 M HN 0.499 nan 8.290 nan 0.000 0.460 770 N N 6.146 124.786 118.700 -0.100 0.000 2.439 770 N HA 0.482 5.223 4.740 0.002 0.000 0.249 770 N C -1.368 174.021 175.510 -0.202 0.000 1.003 770 N CA -0.149 52.800 53.050 -0.169 0.000 0.942 770 N CB 0.744 39.121 38.487 -0.184 0.000 1.115 770 N HN 0.762 nan 8.380 nan 0.000 0.505 771 I N -0.064 120.382 120.570 -0.206 0.000 2.693 771 I HA 0.582 4.753 4.170 0.002 0.000 0.303 771 I C -1.186 174.786 176.117 -0.242 0.000 1.025 771 I CA -0.921 60.316 61.300 -0.104 0.000 1.086 771 I CB 1.530 39.579 38.000 0.082 0.000 1.268 771 I HN 0.140 nan 8.210 nan 0.000 0.440 772 F N 4.767 124.775 119.950 0.096 0.000 2.388 772 F HA 0.528 5.056 4.527 0.002 0.000 0.358 772 F C -0.025 175.693 175.800 -0.138 0.000 1.122 772 F CA -0.667 57.327 58.000 -0.010 0.000 1.056 772 F CB 1.637 40.605 39.000 -0.054 0.000 1.155 772 F HN 0.304 nan 8.300 nan 0.000 0.461 773 L N 4.576 125.830 121.223 0.052 0.000 2.452 773 L HA 0.191 4.532 4.340 0.002 0.000 0.267 773 L C 0.594 177.258 176.870 -0.343 0.000 1.188 773 L CA -0.523 54.227 54.840 -0.150 0.000 0.821 773 L CB 0.293 42.398 42.059 0.077 0.000 1.102 773 L HN 0.477 nan 8.230 nan 0.000 0.470 774 K N 1.017 121.049 120.400 -0.614 0.000 2.273 774 K HA 0.089 4.410 4.320 0.002 0.000 0.240 774 K C 0.366 176.907 176.600 -0.099 0.000 1.056 774 K CA -0.397 55.612 56.287 -0.463 0.000 0.910 774 K CB 0.329 32.433 32.500 -0.661 0.000 1.196 774 K HN 0.425 nan 8.250 nan 0.000 0.509 775 D N 0.138 120.459 120.400 -0.131 0.000 2.347 775 D HA -0.018 4.623 4.640 0.002 0.000 0.215 775 D C -0.124 176.293 176.300 0.195 0.000 0.976 775 D CA 0.541 54.493 54.000 -0.079 0.000 0.884 775 D CB 0.049 40.602 40.800 -0.411 0.000 0.915 775 D HN 0.231 nan 8.370 nan 0.000 0.526 776 S N 0.431 116.340 115.700 0.348 0.000 2.560 776 S HA 0.146 4.617 4.470 0.002 0.000 0.284 776 S C 0.698 175.307 174.600 0.016 0.000 1.327 776 S CA -0.248 58.124 58.200 0.287 0.000 1.055 776 S CB 0.923 64.248 63.200 0.208 0.000 0.868 776 S HN 0.095 nan 8.310 nan 0.000 0.506 777 I N 3.936 124.403 120.570 -0.171 0.000 2.276 777 I HA 0.249 4.420 4.170 0.002 0.000 0.290 777 I C 0.545 176.429 176.117 -0.387 0.000 1.109 777 I CA 0.095 61.173 61.300 -0.371 0.000 1.229 777 I CB -0.391 37.160 38.000 -0.747 0.000 1.452 777 I HN 0.766 nan 8.210 nan 0.000 0.497 778 T N -0.093 114.220 114.554 -0.401 0.000 2.637 778 T HA 0.411 4.763 4.350 0.002 0.000 0.303 778 T C -0.349 174.089 174.700 -0.436 0.000 1.288 778 T CA -0.813 61.014 62.100 -0.454 0.000 1.040 778 T CB 1.553 70.024 68.868 -0.661 0.000 1.644 778 T HN 0.090 nan 8.240 nan 0.000 0.480 779 T N 1.114 115.416 114.554 -0.420 0.000 2.797 779 T HA 0.522 4.873 4.350 0.002 0.000 0.279 779 T C -1.233 173.249 174.700 -0.364 0.000 0.991 779 T CA -0.440 61.477 62.100 -0.305 0.000 0.979 779 T CB 0.450 69.207 68.868 -0.186 0.000 0.943 779 T HN 0.486 nan 8.240 nan 0.000 0.444 780 W N 1.778 123.084 121.300 0.010 0.000 2.365 780 W HA 0.428 5.089 4.660 0.001 0.000 0.316 780 W C 0.743 177.247 176.519 -0.026 0.000 1.164 780 W CA -0.736 56.641 57.345 0.052 0.000 1.204 780 W CB 0.667 30.219 29.460 0.153 0.000 1.213 780 W HN 0.525 nan 8.180 nan 0.000 0.539 781 E N 3.565 123.901 120.200 0.226 0.000 2.109 781 E HA 0.313 4.664 4.350 0.002 0.000 0.278 781 E C -0.870 175.796 176.600 0.109 0.000 0.954 781 E CA -0.471 55.995 56.400 0.110 0.000 0.779 781 E CB 0.628 30.372 29.700 0.073 0.000 1.093 781 E HN 0.391 nan 8.360 nan 0.000 0.401 782 I N 5.460 126.086 120.570 0.094 0.000 2.321 782 I HA 0.194 4.365 4.170 0.002 0.000 0.291 782 I C -0.494 175.661 176.117 0.064 0.000 0.998 782 I CA -0.755 60.581 61.300 0.059 0.000 1.227 782 I CB 0.998 39.055 38.000 0.096 0.000 1.368 782 I HN 0.338 nan 8.210 nan 0.000 0.466 783 L N 7.384 128.618 121.223 0.018 0.000 2.305 783 L HA 0.755 5.096 4.340 0.002 0.000 0.284 783 L C -0.189 176.662 176.870 -0.032 0.000 1.013 783 L CA -0.103 54.744 54.840 0.012 0.000 0.819 783 L CB 1.282 43.356 42.059 0.024 0.000 1.227 783 L HN 0.664 nan 8.230 nan 0.000 0.417 784 A N 4.912 127.710 122.820 -0.035 0.000 2.324 784 A HA 0.832 5.153 4.320 0.002 0.000 0.330 784 A C -1.213 176.333 177.584 -0.063 0.000 1.165 784 A CA -0.534 51.462 52.037 -0.069 0.000 0.813 784 A CB 1.388 20.344 19.000 -0.072 0.000 1.197 784 A HN 0.517 nan 8.150 nan 0.000 0.484 785 V N 2.116 121.979 119.914 -0.086 0.000 2.588 785 V HA 0.648 4.769 4.120 0.002 0.000 0.304 785 V C 0.168 176.213 176.094 -0.081 0.000 1.042 785 V CA -0.250 62.006 62.300 -0.073 0.000 0.877 785 V CB 1.772 33.551 31.823 -0.073 0.000 0.996 785 V HN 1.165 nan 8.190 nan 0.000 0.425 786 S N 4.393 120.056 115.700 -0.063 0.000 2.648 786 S HA 0.957 5.428 4.470 0.002 0.000 0.305 786 S C -0.811 173.758 174.600 -0.051 0.000 1.094 786 S CA -0.840 57.323 58.200 -0.062 0.000 0.983 786 S CB 2.312 65.478 63.200 -0.057 0.000 1.101 786 S HN 0.640 nan 8.310 nan 0.000 0.514 787 M N 2.407 121.977 119.600 -0.049 0.000 2.271 787 M HA 0.538 5.019 4.480 0.002 0.000 0.285 787 M C -1.232 175.046 176.300 -0.036 0.000 1.059 787 M CA 0.123 55.399 55.300 -0.040 0.000 0.940 787 M CB 2.258 34.833 32.600 -0.040 0.000 1.636 787 M HN 1.060 nan 8.290 nan 0.000 0.460 788 S N 1.583 117.265 115.700 -0.030 0.000 2.570 788 S HA 0.527 4.998 4.470 0.002 0.000 0.286 788 S C -0.091 174.496 174.600 -0.022 0.000 1.099 788 S CA -0.816 57.368 58.200 -0.027 0.000 0.913 788 S CB 1.563 64.746 63.200 -0.027 0.000 1.085 788 S HN 0.699 nan 8.310 nan 0.000 0.480 789 D N 0.752 121.141 120.400 -0.020 0.000 2.264 789 D HA -0.026 4.615 4.640 0.002 0.000 0.208 789 D C 1.455 177.746 176.300 -0.015 0.000 0.966 789 D CA 1.093 55.083 54.000 -0.016 0.000 0.864 789 D CB 0.118 40.909 40.800 -0.015 0.000 0.933 789 D HN 0.692 nan 8.370 nan 0.000 0.499 790 K N 0.549 120.939 120.400 -0.016 0.000 2.078 790 K HA 0.024 4.345 4.320 0.002 0.000 0.203 790 K C 1.551 178.142 176.600 -0.015 0.000 1.043 790 K CA 0.867 57.145 56.287 -0.015 0.000 0.960 790 K CB 0.322 32.812 32.500 -0.015 0.000 0.761 790 K HN -0.222 nan 8.250 nan 0.000 0.448 791 K N 0.170 120.560 120.400 -0.017 0.000 2.361 791 K HA 0.228 4.550 4.320 0.002 0.000 0.194 791 K C 0.810 177.400 176.600 -0.016 0.000 1.032 791 K CA 0.675 56.952 56.287 -0.017 0.000 1.048 791 K CB 0.782 33.271 32.500 -0.019 0.000 0.842 791 K HN 0.467 nan 8.250 nan 0.000 0.526 792 G N 2.205 110.995 108.800 -0.017 0.000 2.512 792 G HA2 -0.296 3.665 3.960 0.002 0.000 0.240 792 G HA3 -0.296 3.665 3.960 0.002 0.000 0.240 792 G C -0.464 174.424 174.900 -0.020 0.000 1.246 792 G CA -0.183 44.907 45.100 -0.017 0.000 0.919 792 G HN 0.257 nan 8.290 nan 0.000 0.577 793 I N 0.203 120.762 120.570 -0.019 0.000 2.392 793 I HA 0.619 4.790 4.170 0.002 0.000 0.295 793 I C -0.044 176.061 176.117 -0.021 0.000 0.985 793 I CA -0.747 60.540 61.300 -0.021 0.000 1.221 793 I CB 1.217 39.206 38.000 -0.018 0.000 1.366 793 I HN 0.945 nan 8.210 nan 0.000 0.467 794 C N 8.094 127.378 119.300 -0.026 0.000 2.516 794 C HA 0.541 5.002 4.460 0.002 0.000 0.338 794 C C -0.757 174.217 174.990 -0.026 0.000 1.132 794 C CA -0.559 58.445 59.018 -0.024 0.000 1.310 794 C CB 0.834 28.559 27.740 -0.025 0.000 1.898 794 C HN 0.636 nan 8.230 nan 0.000 0.452 795 V N 7.428 127.331 119.914 -0.018 0.000 2.333 795 V HA 0.787 4.908 4.120 0.002 0.000 0.274 795 V C 0.601 176.689 176.094 -0.011 0.000 1.028 795 V CA 0.413 62.704 62.300 -0.016 0.000 0.851 795 V CB 0.737 32.555 31.823 -0.009 0.000 1.000 795 V HN 1.341 nan 8.190 nan 0.000 0.456 796 A N 5.179 127.991 122.820 -0.014 0.000 2.406 796 A HA 0.344 4.666 4.320 0.002 0.000 0.243 796 A C 0.309 177.899 177.584 0.011 0.000 1.082 796 A CA -0.283 51.751 52.037 -0.007 0.000 0.786 796 A CB -0.002 18.989 19.000 -0.015 0.000 1.029 796 A HN 0.913 nan 8.150 nan 0.000 0.495 797 D N 1.212 121.624 120.400 0.021 0.000 2.423 797 D HA 0.302 4.943 4.640 0.002 0.000 0.238 797 D C -2.135 174.203 176.300 0.063 0.000 1.142 797 D CA -0.192 53.831 54.000 0.038 0.000 0.884 797 D CB 0.111 40.937 40.800 0.042 0.000 1.199 797 D HN 0.241 nan 8.370 nan 0.000 0.438 798 P HA 0.130 nan 4.420 nan 0.000 0.271 798 P C -0.623 176.770 177.300 0.154 0.000 1.218 798 P CA -0.308 62.844 63.100 0.088 0.000 0.780 798 P CB 0.338 32.070 31.700 0.054 0.000 0.901 799 F N 1.801 121.752 119.950 0.003 0.000 2.444 799 F HA 0.333 4.860 4.527 0.001 0.000 0.342 799 F C 0.067 175.887 175.800 0.033 0.000 1.121 799 F CA -0.792 57.213 58.000 0.009 0.000 0.997 799 F CB 1.208 40.205 39.000 -0.005 0.000 1.130 799 F HN 0.249 nan 8.300 nan 0.000 0.454 800 E N 4.443 124.243 120.200 -0.667 0.000 2.216 800 E HA 0.528 4.879 4.350 0.002 0.000 0.279 800 E C -1.308 174.863 176.600 -0.716 0.000 0.997 800 E CA -0.796 55.305 56.400 -0.497 0.000 0.817 800 E CB 2.166 31.702 29.700 -0.273 0.000 1.096 800 E HN 0.410 nan 8.360 nan 0.000 0.393 801 V N 3.198 122.937 119.914 -0.291 0.000 2.409 801 V HA 0.199 4.320 4.120 0.002 0.000 0.290 801 V C -0.273 175.828 176.094 0.012 0.000 1.017 801 V CA -0.740 61.495 62.300 -0.109 0.000 0.841 801 V CB 1.872 33.762 31.823 0.112 0.000 1.003 801 V HN 0.678 nan 8.190 nan 0.000 0.426 802 T N 4.834 119.359 114.554 -0.049 0.000 2.743 802 T HA 0.484 4.835 4.350 0.002 0.000 0.293 802 T C -0.127 174.557 174.700 -0.027 0.000 0.945 802 T CA -0.197 61.858 62.100 -0.074 0.000 1.030 802 T CB 1.212 70.016 68.868 -0.107 0.000 0.912 802 T HN 0.361 nan 8.240 nan 0.000 0.483 803 V N 5.431 125.319 119.914 -0.044 0.000 2.357 803 V HA 0.682 4.804 4.120 0.002 0.000 0.284 803 V C -0.151 175.859 176.094 -0.140 0.000 1.018 803 V CA -0.750 61.541 62.300 -0.015 0.000 0.841 803 V CB 1.106 32.995 31.823 0.111 0.000 0.991 803 V HN 0.865 nan 8.190 nan 0.000 0.437 804 M N 4.967 124.489 119.600 -0.129 0.000 2.575 804 M HA 0.658 5.139 4.480 0.002 0.000 0.284 804 M C -1.171 175.069 176.300 -0.099 0.000 1.253 804 M CA -0.136 55.044 55.300 -0.200 0.000 0.861 804 M CB 2.481 34.976 32.600 -0.176 0.000 1.733 804 M HN 0.790 nan 8.290 nan 0.000 0.462 805 Q N 0.785 120.548 119.800 -0.061 0.000 2.615 805 Q HA 0.479 4.820 4.340 0.002 0.000 0.298 805 Q C -1.123 175.060 176.000 0.305 0.000 1.023 805 Q CA -0.871 55.003 55.803 0.118 0.000 0.768 805 Q CB 1.163 29.982 28.738 0.136 0.000 1.500 805 Q HN 0.654 nan 8.270 nan 0.000 0.441 806 D N -0.241 120.344 120.400 0.309 0.000 2.149 806 D HA 0.101 4.742 4.640 0.002 0.000 0.201 806 D C -0.445 176.139 176.300 0.475 0.000 0.972 806 D CA 1.259 55.478 54.000 0.364 0.000 0.835 806 D CB 0.214 41.161 40.800 0.245 0.000 0.966 806 D HN 0.368 nan 8.370 nan 0.000 0.476 807 F N 0.827 120.949 119.950 0.286 0.000 2.539 807 F HA 0.470 4.999 4.527 0.002 0.000 0.318 807 F C -1.646 174.337 175.800 0.304 0.000 1.135 807 F CA -1.215 56.892 58.000 0.177 0.000 0.915 807 F CB 0.992 40.041 39.000 0.081 0.000 1.176 807 F HN -0.168 nan 8.300 nan 0.000 0.440 808 F N 4.395 123.965 119.950 -0.634 0.000 2.719 808 F HA 0.701 5.229 4.527 0.002 0.000 0.309 808 F C -2.021 173.518 175.800 -0.435 0.000 1.138 808 F CA -1.635 56.038 58.000 -0.545 0.000 0.943 808 F CB 0.861 39.764 39.000 -0.161 0.000 1.304 808 F HN 0.299 nan 8.300 nan 0.000 0.445 809 I N 1.709 122.215 120.570 -0.107 0.000 2.385 809 I HA 0.299 4.471 4.170 0.002 0.000 0.294 809 I C -0.932 175.310 176.117 0.207 0.000 0.988 809 I CA -0.240 61.056 61.300 -0.007 0.000 1.265 809 I CB 1.257 39.249 38.000 -0.013 0.000 1.388 809 I HN 0.559 nan 8.210 nan 0.000 0.480 810 D N 6.416 126.946 120.400 0.218 0.000 2.441 810 D HA 0.296 4.937 4.640 0.002 0.000 0.231 810 D C -1.108 175.234 176.300 0.070 0.000 1.073 810 D CA -0.492 53.613 54.000 0.176 0.000 0.850 810 D CB 1.240 42.217 40.800 0.295 0.000 1.062 810 D HN 0.212 nan 8.370 nan 0.000 0.524 811 L N 4.975 126.193 121.223 -0.007 0.000 2.259 811 L HA 0.424 4.765 4.340 0.002 0.000 0.288 811 L C -0.493 176.357 176.870 -0.035 0.000 1.051 811 L CA -0.397 54.435 54.840 -0.014 0.000 0.824 811 L CB 0.301 42.345 42.059 -0.025 0.000 1.206 811 L HN 0.201 nan 8.230 nan 0.000 0.429 812 R N 6.787 127.284 120.500 -0.005 0.000 2.308 812 R HA 0.363 4.704 4.340 0.002 0.000 0.325 812 R C -0.897 175.401 176.300 -0.003 0.000 1.161 812 R CA -0.176 55.921 56.100 -0.006 0.000 1.022 812 R CB -0.311 29.995 30.300 0.010 0.000 1.091 812 R HN 0.637 nan 8.270 nan 0.000 0.497 813 L N 4.658 125.874 121.223 -0.011 0.000 2.325 813 L HA 0.462 4.803 4.340 0.002 0.000 0.279 813 L C -1.334 175.551 176.870 0.025 0.000 1.054 813 L CA -1.960 52.881 54.840 0.001 0.000 0.804 813 L CB 1.090 43.142 42.059 -0.011 0.000 1.200 813 L HN 0.256 nan 8.230 nan 0.000 0.436 814 P HA -0.021 nan 4.420 nan 0.000 0.274 814 P C 0.121 177.483 177.300 0.103 0.000 1.260 814 P CA -0.274 62.871 63.100 0.075 0.000 0.793 814 P CB 0.772 32.515 31.700 0.072 0.000 1.048 815 Y N 0.553 120.864 120.300 0.019 0.000 2.163 815 Y HA -0.077 4.474 4.550 0.003 0.000 0.288 815 Y C 1.069 176.988 175.900 0.031 0.000 1.136 815 Y CA 1.749 59.862 58.100 0.022 0.000 1.147 815 Y CB -0.048 38.422 38.460 0.017 0.000 0.987 815 Y HN 0.499 nan 8.280 nan 0.000 0.509 816 S N -0.188 115.542 115.700 0.049 0.000 2.588 816 S HA 0.711 5.182 4.470 0.002 0.000 0.275 816 S C -1.060 173.564 174.600 0.041 0.000 1.130 816 S CA -0.224 57.957 58.200 -0.033 0.000 0.855 816 S CB 1.869 65.072 63.200 0.004 0.000 1.116 816 S HN 0.591 nan 8.310 nan 0.000 0.472 817 V N -1.204 118.728 119.914 0.030 0.000 3.007 817 V HA 0.861 4.982 4.120 0.002 0.000 0.311 817 V C -0.634 175.480 176.094 0.032 0.000 1.120 817 V CA -0.976 61.354 62.300 0.051 0.000 0.980 817 V CB 1.301 33.174 31.823 0.084 0.000 1.033 817 V HN 0.855 nan 8.190 nan 0.000 0.429 818 V N 2.516 122.449 119.914 0.033 0.000 2.546 818 V HA 0.447 4.568 4.120 0.002 0.000 0.284 818 V C 0.795 176.894 176.094 0.008 0.000 1.050 818 V CA -0.494 61.816 62.300 0.017 0.000 0.981 818 V CB 1.208 33.044 31.823 0.020 0.000 0.990 818 V HN 1.030 nan 8.190 nan 0.000 0.474 819 R N 4.288 124.780 120.500 -0.013 0.000 2.585 819 R HA -0.014 4.327 4.340 0.002 0.000 0.275 819 R C 0.788 177.080 176.300 -0.014 0.000 1.018 819 R CA 0.585 56.667 56.100 -0.030 0.000 1.072 819 R CB -0.050 30.224 30.300 -0.044 0.000 0.953 819 R HN 0.906 nan 8.270 nan 0.000 0.419 820 N N 0.837 119.528 118.700 -0.014 0.000 2.936 820 N HA -0.199 4.543 4.740 0.002 0.000 0.236 820 N C -1.130 174.389 175.510 0.014 0.000 0.930 820 N CA 1.574 54.623 53.050 -0.002 0.000 0.966 820 N CB -0.761 37.721 38.487 -0.007 0.000 1.090 820 N HN 0.697 nan 8.380 nan 0.000 0.592 821 E N 0.942 121.155 120.200 0.022 0.000 2.227 821 E HA 0.222 4.573 4.350 0.002 0.000 0.282 821 E C 0.205 176.833 176.600 0.046 0.000 1.015 821 E CA -0.312 56.106 56.400 0.030 0.000 0.823 821 E CB 1.050 30.767 29.700 0.029 0.000 1.081 821 E HN 0.121 nan 8.360 nan 0.000 0.396 822 Q N 2.605 122.430 119.800 0.042 0.000 2.304 822 Q HA 0.292 4.633 4.340 0.002 0.000 0.260 822 Q C -0.868 175.162 176.000 0.050 0.000 0.965 822 Q CA -0.494 55.339 55.803 0.050 0.000 0.898 822 Q CB 0.711 29.473 28.738 0.039 0.000 1.196 822 Q HN 0.403 nan 8.270 nan 0.000 0.402 823 V N 0.351 120.301 119.914 0.061 0.000 3.040 823 V HA 0.610 4.731 4.120 0.002 0.000 0.312 823 V C -0.989 175.135 176.094 0.051 0.000 1.115 823 V CA -1.067 61.265 62.300 0.053 0.000 0.998 823 V CB 1.895 33.755 31.823 0.060 0.000 1.042 823 V HN 0.869 nan 8.190 nan 0.000 0.433 824 E N 1.838 122.063 120.200 0.041 0.000 2.171 824 E HA 0.661 5.012 4.350 0.002 0.000 0.271 824 E C -1.151 175.471 176.600 0.036 0.000 0.916 824 E CA -0.746 55.678 56.400 0.040 0.000 0.774 824 E CB 1.972 31.687 29.700 0.024 0.000 1.128 824 E HN 0.827 nan 8.360 nan 0.000 0.403 825 I N 0.555 121.153 120.570 0.048 0.000 3.023 825 I HA 0.638 4.809 4.170 0.002 0.000 0.312 825 I C -0.575 175.567 176.117 0.040 0.000 1.056 825 I CA -1.071 60.253 61.300 0.040 0.000 1.033 825 I CB 1.750 39.769 38.000 0.032 0.000 1.233 825 I HN 0.203 nan 8.210 nan 0.000 0.462 826 R N 2.332 122.848 120.500 0.027 0.000 2.621 826 R HA 0.752 5.093 4.340 0.002 0.000 0.292 826 R C -1.308 175.007 176.300 0.025 0.000 0.969 826 R CA -0.994 55.104 56.100 -0.003 0.000 0.887 826 R CB 2.002 32.288 30.300 -0.024 0.000 1.180 826 R HN 0.910 nan 8.270 nan 0.000 0.450 827 A N 2.808 125.638 122.820 0.016 0.000 2.273 827 A HA 0.554 4.875 4.320 0.002 0.000 0.315 827 A C -0.386 177.174 177.584 -0.040 0.000 1.256 827 A CA -0.629 51.431 52.037 0.037 0.000 0.851 827 A CB 0.962 20.050 19.000 0.147 0.000 1.172 827 A HN 0.364 nan 8.150 nan 0.000 0.508 828 V N 4.199 124.088 119.914 -0.041 0.000 2.398 828 V HA 0.392 4.513 4.120 0.002 0.000 0.286 828 V C -0.102 175.865 176.094 -0.212 0.000 1.026 828 V CA -0.329 61.878 62.300 -0.154 0.000 0.868 828 V CB 1.136 32.873 31.823 -0.144 0.000 0.982 828 V HN 0.749 nan 8.190 nan 0.000 0.443 829 L N 4.958 125.984 121.223 -0.328 0.000 2.309 829 L HA 0.573 4.914 4.340 0.002 0.000 0.282 829 L C -1.157 175.382 176.870 -0.552 0.000 1.036 829 L CA -0.600 54.052 54.840 -0.312 0.000 0.806 829 L CB 1.079 43.085 42.059 -0.089 0.000 1.220 829 L HN 0.516 nan 8.230 nan 0.000 0.429 830 Y N 1.608 121.592 120.300 -0.527 0.000 2.328 830 Y HA 0.285 4.836 4.550 0.002 0.000 0.337 830 Y C 0.114 175.792 175.900 -0.370 0.000 0.966 830 Y CA -0.558 57.173 58.100 -0.614 0.000 1.136 830 Y CB 1.621 39.446 38.460 -1.058 0.000 1.170 830 Y HN 0.496 nan 8.280 nan 0.000 0.470 831 N N 2.826 121.394 118.700 -0.219 0.000 2.511 831 N HA 0.170 4.911 4.740 0.002 0.000 0.249 831 N C -1.148 174.223 175.510 -0.230 0.000 0.971 831 N CA -0.402 52.603 53.050 -0.074 0.000 0.938 831 N CB 0.281 38.740 38.487 -0.046 0.000 1.131 831 N HN 0.509 nan 8.380 nan 0.000 0.505 832 Y N 1.507 121.877 120.300 0.117 0.000 2.607 832 Y HA 0.342 4.893 4.550 0.002 0.000 0.266 832 Y C 0.557 176.507 175.900 0.084 0.000 1.178 832 Y CA -0.498 57.668 58.100 0.109 0.000 1.226 832 Y CB 0.275 38.821 38.460 0.143 0.000 1.144 832 Y HN 0.211 nan 8.280 nan 0.000 0.528 833 R N 1.328 121.918 120.500 0.150 0.000 2.522 833 R HA -0.072 4.269 4.340 0.002 0.000 0.284 833 R C 1.395 177.736 176.300 0.069 0.000 1.032 833 R CA 0.187 56.338 56.100 0.086 0.000 1.049 833 R CB 0.743 31.056 30.300 0.023 0.000 0.956 833 R HN 0.414 nan 8.270 nan 0.000 0.422 834 Q N 3.311 123.151 119.800 0.067 0.000 2.016 834 Q HA -0.135 4.206 4.340 0.002 0.000 0.200 834 Q C 0.433 176.456 176.000 0.039 0.000 0.978 834 Q CA 1.981 57.821 55.803 0.061 0.000 0.833 834 Q CB 0.265 29.037 28.738 0.057 0.000 0.895 834 Q HN 0.787 nan 8.270 nan 0.000 0.427 835 N N -0.468 118.250 118.700 0.030 0.000 2.466 835 N HA 0.066 4.807 4.740 0.002 0.000 0.272 835 N C -1.247 174.275 175.510 0.020 0.000 1.455 835 N CA -0.204 52.860 53.050 0.023 0.000 0.875 835 N CB 0.679 39.180 38.487 0.024 0.000 1.372 835 N HN 0.320 nan 8.380 nan 0.000 0.492 836 Q N 0.252 120.062 119.800 0.016 0.000 2.305 836 Q HA 0.323 4.664 4.340 0.002 0.000 0.271 836 Q C -1.129 174.878 176.000 0.011 0.000 1.046 836 Q CA -0.836 54.979 55.803 0.019 0.000 0.798 836 Q CB 1.882 30.632 28.738 0.021 0.000 1.286 836 Q HN 0.273 nan 8.270 nan 0.000 0.435 837 E N 3.557 123.770 120.200 0.022 0.000 2.318 837 E HA 0.523 4.874 4.350 0.002 0.000 0.265 837 E C -0.927 175.691 176.600 0.030 0.000 1.069 837 E CA -0.849 55.558 56.400 0.011 0.000 0.893 837 E CB 1.195 30.898 29.700 0.005 0.000 1.076 837 E HN 0.561 nan 8.360 nan 0.000 0.414 838 L N 1.664 122.888 121.223 0.002 0.000 2.356 838 L HA 0.393 4.734 4.340 0.002 0.000 0.277 838 L C -0.127 176.741 176.870 -0.003 0.000 0.996 838 L CA -0.936 53.900 54.840 -0.007 0.000 0.822 838 L CB 1.832 43.824 42.059 -0.111 0.000 1.256 838 L HN 0.586 nan 8.230 nan 0.000 0.413 839 K N 3.621 124.045 120.400 0.040 0.000 2.262 839 K HA 0.492 4.814 4.320 0.002 0.000 0.282 839 K C -1.064 175.621 176.600 0.142 0.000 1.066 839 K CA -0.302 56.022 56.287 0.062 0.000 0.901 839 K CB 1.538 34.051 32.500 0.022 0.000 1.089 839 K HN 0.431 nan 8.250 nan 0.000 0.476 840 V N 4.073 124.050 119.914 0.106 0.000 2.709 840 V HA 0.478 4.599 4.120 0.002 0.000 0.308 840 V C -1.018 175.141 176.094 0.108 0.000 1.062 840 V CA -1.067 61.253 62.300 0.033 0.000 0.901 840 V CB 1.725 33.488 31.823 -0.101 0.000 1.003 840 V HN 0.860 nan 8.190 nan 0.000 0.425 841 R N 4.242 124.744 120.500 0.004 0.000 2.298 841 R HA 0.679 5.020 4.340 0.002 0.000 0.310 841 R C -1.219 175.089 176.300 0.013 0.000 1.068 841 R CA -0.212 55.899 56.100 0.019 0.000 0.957 841 R CB 1.244 31.477 30.300 -0.111 0.000 1.003 841 R HN 0.787 nan 8.270 nan 0.000 0.454 842 V N 3.017 122.956 119.914 0.042 0.000 2.769 842 V HA 0.520 4.641 4.120 0.002 0.000 0.312 842 V C -0.478 175.640 176.094 0.039 0.000 1.061 842 V CA -0.889 61.447 62.300 0.060 0.000 0.931 842 V CB 1.754 33.628 31.823 0.085 0.000 1.010 842 V HN 0.839 nan 8.190 nan 0.000 0.433 843 E N 2.154 122.368 120.200 0.024 0.000 2.304 843 E HA 0.528 4.879 4.350 0.002 0.000 0.277 843 E C -2.019 174.487 176.600 -0.157 0.000 0.898 843 E CA -0.846 55.525 56.400 -0.048 0.000 0.764 843 E CB 2.532 32.212 29.700 -0.034 0.000 1.216 843 E HN 0.685 nan 8.360 nan 0.000 0.419 844 L N 5.183 126.183 121.223 -0.371 0.000 2.265 844 L HA 0.350 4.691 4.340 0.002 0.000 0.288 844 L C -1.228 175.518 176.870 -0.206 0.000 1.058 844 L CA -0.403 54.128 54.840 -0.514 0.000 0.809 844 L CB 0.633 42.070 42.059 -1.036 0.000 1.179 844 L HN 0.552 nan 8.230 nan 0.000 0.429 845 L N 4.635 125.773 121.223 -0.142 0.000 2.461 845 L HA 0.155 4.497 4.340 0.002 0.000 0.272 845 L C 0.137 177.005 176.870 -0.003 0.000 1.197 845 L CA 0.320 55.135 54.840 -0.041 0.000 0.836 845 L CB 0.103 42.144 42.059 -0.031 0.000 1.105 845 L HN 0.690 nan 8.230 nan 0.000 0.477 846 H N 3.421 122.482 119.070 -0.016 0.000 2.815 846 H HA 0.264 4.822 4.556 0.002 0.000 0.350 846 H C -0.409 174.937 175.328 0.030 0.000 1.080 846 H CA 0.441 56.495 56.048 0.011 0.000 1.433 846 H CB 0.367 30.140 29.762 0.018 0.000 1.432 846 H HN 0.542 nan 8.280 nan 0.000 0.592 847 N N 4.791 123.098 118.700 -0.655 0.000 2.542 847 N HA 0.165 4.907 4.740 0.002 0.000 0.288 847 N C -2.458 172.803 175.510 -0.416 0.000 1.115 847 N CA -1.869 50.959 53.050 -0.369 0.000 0.924 847 N CB 1.879 40.369 38.487 0.005 0.000 1.526 847 N HN 0.369 nan 8.380 nan 0.000 0.515 848 P HA 0.008 nan 4.420 nan 0.000 0.223 848 P C 0.706 177.943 177.300 -0.105 0.000 1.144 848 P CA 0.799 63.815 63.100 -0.139 0.000 0.783 848 P CB 0.313 31.998 31.700 -0.024 0.000 0.771 849 A N -2.330 120.410 122.820 -0.134 0.000 2.169 849 A HA 0.123 4.444 4.320 0.002 0.000 0.212 849 A C 0.457 177.728 177.584 -0.522 0.000 1.153 849 A CA 0.567 52.426 52.037 -0.297 0.000 0.756 849 A CB -0.666 18.124 19.000 -0.350 0.000 0.813 849 A HN 0.088 nan 8.150 nan 0.000 0.471 850 F N -2.251 117.642 119.950 -0.095 0.000 2.551 850 F HA 0.447 4.975 4.527 0.002 0.000 0.316 850 F C 0.120 175.885 175.800 -0.059 0.000 1.089 850 F CA -1.139 56.820 58.000 -0.070 0.000 0.915 850 F CB 1.303 40.259 39.000 -0.073 0.000 1.186 850 F HN -0.055 nan 8.300 nan 0.000 0.456 851 C N 3.314 122.711 119.300 0.162 0.000 2.347 851 C HA 0.809 5.271 4.460 0.002 0.000 0.353 851 C C 0.168 175.223 174.990 0.108 0.000 1.273 851 C CA 0.097 59.180 59.018 0.109 0.000 1.861 851 C CB -1.264 26.517 27.740 0.069 0.000 2.420 851 C HN 0.929 nan 8.230 nan 0.000 0.542 852 S N 4.964 120.711 115.700 0.079 0.000 2.973 852 S HA 0.481 4.953 4.470 0.002 0.000 0.317 852 S C 0.265 174.854 174.600 -0.019 0.000 1.196 852 S CA -0.732 57.488 58.200 0.032 0.000 0.894 852 S CB 0.650 63.868 63.200 0.030 0.000 1.292 852 S HN 0.628 nan 8.310 nan 0.000 0.614 853 L N 0.677 121.814 121.223 -0.143 0.000 2.509 853 L HA 0.346 4.687 4.340 0.002 0.000 0.222 853 L C 1.262 178.083 176.870 -0.082 0.000 1.123 853 L CA 0.557 55.260 54.840 -0.227 0.000 0.856 853 L CB -0.594 41.091 42.059 -0.624 0.000 0.985 853 L HN 0.785 nan 8.230 nan 0.000 0.456 854 A N 0.396 123.239 122.820 0.038 0.000 2.354 854 A HA 0.495 4.816 4.320 0.002 0.000 0.269 854 A C 0.425 178.103 177.584 0.157 0.000 1.109 854 A CA -0.069 52.047 52.037 0.132 0.000 0.800 854 A CB 0.367 19.474 19.000 0.179 0.000 1.045 854 A HN 0.282 nan 8.150 nan 0.000 0.489 855 T N -1.685 112.879 114.554 0.017 0.000 2.773 855 T HA 0.466 4.817 4.350 0.002 0.000 0.278 855 T C 1.059 175.449 174.700 -0.518 0.000 1.011 855 T CA 0.292 62.273 62.100 -0.198 0.000 1.014 855 T CB 0.746 69.547 68.868 -0.113 0.000 1.293 855 T HN 0.325 nan 8.240 nan 0.000 0.554 856 T N 0.799 114.970 114.554 -0.638 0.000 2.746 856 T HA -0.043 4.308 4.350 0.002 0.000 0.267 856 T C 1.478 176.070 174.700 -0.181 0.000 1.039 856 T CA 1.713 63.566 62.100 -0.412 0.000 1.142 856 T CB -0.380 68.331 68.868 -0.262 0.000 0.866 856 T HN 0.784 nan 8.240 nan 0.000 0.444 857 K N 0.463 120.784 120.400 -0.132 0.000 2.372 857 K HA 0.281 4.602 4.320 0.002 0.000 0.200 857 K C 0.730 177.304 176.600 -0.043 0.000 1.022 857 K CA -0.252 55.994 56.287 -0.068 0.000 1.125 857 K CB 0.864 33.335 32.500 -0.049 0.000 0.855 857 K HN 0.021 nan 8.250 nan 0.000 0.524 858 R N 1.475 121.948 120.500 -0.045 0.000 2.508 858 R HA 0.243 4.584 4.340 0.002 0.000 0.283 858 R C -1.337 174.975 176.300 0.021 0.000 1.120 858 R CA -0.555 55.541 56.100 -0.006 0.000 0.958 858 R CB 1.451 31.750 30.300 -0.001 0.000 1.215 858 R HN 0.069 nan 8.270 nan 0.000 0.427 859 R N 2.019 122.544 120.500 0.042 0.000 2.490 859 R HA 0.067 4.408 4.340 0.002 0.000 0.280 859 R C -0.191 176.193 176.300 0.141 0.000 1.077 859 R CA -0.439 55.705 56.100 0.074 0.000 1.065 859 R CB 0.443 30.774 30.300 0.051 0.000 1.003 859 R HN 0.424 nan 8.270 nan 0.000 0.470 860 H N 3.461 122.548 119.070 0.030 0.000 2.788 860 H HA 0.106 4.663 4.556 0.002 0.000 0.254 860 H C -0.811 174.562 175.328 0.074 0.000 1.541 860 H CA -0.462 55.618 56.048 0.054 0.000 1.295 860 H CB -0.088 29.703 29.762 0.048 0.000 1.592 860 H HN 0.486 nan 8.280 nan 0.000 0.545 861 Q N 2.023 121.855 119.800 0.053 0.000 2.359 861 Q HA 0.637 4.978 4.340 0.002 0.000 0.275 861 Q C -1.014 174.992 176.000 0.009 0.000 1.082 861 Q CA -1.204 54.597 55.803 -0.004 0.000 0.849 861 Q CB 2.532 31.285 28.738 0.025 0.000 1.377 861 Q HN 0.457 nan 8.270 nan 0.000 0.452 862 Q N -0.006 119.800 119.800 0.010 0.000 2.391 862 Q HA 0.415 4.756 4.340 0.002 0.000 0.279 862 Q C -1.492 174.534 176.000 0.043 0.000 1.028 862 Q CA -0.674 55.139 55.803 0.017 0.000 0.836 862 Q CB 3.041 31.767 28.738 -0.020 0.000 1.414 862 Q HN 0.731 nan 8.270 nan 0.000 0.397 863 T N 1.378 115.960 114.554 0.046 0.000 2.794 863 T HA 0.620 4.971 4.350 0.002 0.000 0.280 863 T C -0.468 174.245 174.700 0.021 0.000 0.987 863 T CA -0.557 61.583 62.100 0.066 0.000 0.993 863 T CB 1.003 69.900 68.868 0.049 0.000 0.939 863 T HN 0.418 nan 8.240 nan 0.000 0.449 864 V N 0.492 120.421 119.914 0.025 0.000 3.102 864 V HA 0.987 5.108 4.120 0.002 0.000 0.312 864 V C -0.308 175.784 176.094 -0.003 0.000 1.135 864 V CA -1.062 61.234 62.300 -0.005 0.000 1.022 864 V CB 1.986 33.796 31.823 -0.022 0.000 1.056 864 V HN 0.900 nan 8.190 nan 0.000 0.436 865 T N 0.813 115.354 114.554 -0.021 0.000 2.809 865 T HA 0.733 5.084 4.350 0.002 0.000 0.284 865 T C -0.622 174.057 174.700 -0.034 0.000 0.992 865 T CA -0.476 61.612 62.100 -0.021 0.000 0.957 865 T CB 0.725 69.580 68.868 -0.021 0.000 0.942 865 T HN 0.806 nan 8.240 nan 0.000 0.439 866 I N 5.989 126.537 120.570 -0.036 0.000 2.321 866 I HA 0.407 4.578 4.170 0.002 0.000 0.291 866 I C -2.109 173.978 176.117 -0.050 0.000 0.998 866 I CA -2.765 58.501 61.300 -0.056 0.000 1.227 866 I CB 1.565 39.529 38.000 -0.060 0.000 1.368 866 I HN 0.422 nan 8.210 nan 0.000 0.466 867 P HA 0.197 nan 4.420 nan 0.000 0.272 867 P C -2.594 174.675 177.300 -0.052 0.000 1.240 867 P CA -1.644 61.430 63.100 -0.044 0.000 0.791 867 P CB -0.404 31.270 31.700 -0.043 0.000 0.978 868 P HA -0.079 nan 4.420 nan 0.000 0.266 868 P C 0.069 177.339 177.300 -0.051 0.000 1.195 868 P CA 0.492 63.575 63.100 -0.029 0.000 0.768 868 P CB -0.030 31.668 31.700 -0.004 0.000 0.838 869 K N -0.233 120.125 120.400 -0.069 0.000 3.257 869 K HA -0.107 4.214 4.320 0.002 0.000 0.270 869 K C -0.053 176.446 176.600 -0.168 0.000 0.984 869 K CA 0.932 57.157 56.287 -0.102 0.000 0.739 869 K CB -2.072 30.438 32.500 0.016 0.000 1.351 869 K HN 0.823 nan 8.250 nan 0.000 0.463 870 S N -2.287 113.258 115.700 -0.258 0.000 2.757 870 S HA 0.758 5.229 4.470 0.002 0.000 0.285 870 S C -0.541 173.852 174.600 -0.344 0.000 1.196 870 S CA -0.377 57.679 58.200 -0.239 0.000 0.856 870 S CB 2.271 65.382 63.200 -0.148 0.000 1.212 870 S HN 0.383 nan 8.310 nan 0.000 0.516 871 S N -0.432 115.061 115.700 -0.345 0.000 2.595 871 S HA 0.863 5.334 4.470 0.002 0.000 0.281 871 S C -1.576 172.811 174.600 -0.355 0.000 1.117 871 S CA -0.790 57.087 58.200 -0.538 0.000 0.873 871 S CB 1.546 64.208 63.200 -0.896 0.000 1.108 871 S HN 0.936 nan 8.310 nan 0.000 0.477 872 L N 1.133 122.142 121.223 -0.358 0.000 2.470 872 L HA 0.615 4.957 4.340 0.002 0.000 0.268 872 L C -0.555 176.178 176.870 -0.229 0.000 0.964 872 L CA -0.003 54.699 54.840 -0.230 0.000 0.839 872 L CB 2.341 44.304 42.059 -0.160 0.000 1.276 872 L HN 0.858 nan 8.230 nan 0.000 0.403 873 S N 2.478 118.068 115.700 -0.185 0.000 2.548 873 S HA 0.571 5.042 4.470 0.002 0.000 0.277 873 S C -0.553 173.946 174.600 -0.168 0.000 1.315 873 S CA -0.390 57.713 58.200 -0.161 0.000 1.050 873 S CB 0.958 64.082 63.200 -0.127 0.000 0.918 873 S HN 0.366 nan 8.310 nan 0.000 0.497 874 V N 7.249 127.045 119.914 -0.197 0.000 2.349 874 V HA 0.374 4.496 4.120 0.002 0.000 0.284 874 V C -2.202 173.618 176.094 -0.457 0.000 1.014 874 V CA -1.857 60.254 62.300 -0.316 0.000 0.826 874 V CB 1.442 33.080 31.823 -0.309 0.000 1.009 874 V HN 0.658 nan 8.190 nan 0.000 0.431 875 P HA 0.451 nan 4.420 nan 0.000 0.282 875 P C -1.637 175.372 177.300 -0.485 0.000 1.249 875 P CA -0.409 62.499 63.100 -0.320 0.000 0.806 875 P CB 0.893 32.497 31.700 -0.160 0.000 0.984 876 Y N 0.197 120.509 120.300 0.019 0.000 2.373 876 Y HA 0.326 4.877 4.550 0.002 0.000 0.336 876 Y C 0.237 176.156 175.900 0.032 0.000 0.979 876 Y CA -1.186 56.949 58.100 0.059 0.000 1.080 876 Y CB 2.084 40.566 38.460 0.037 0.000 1.190 876 Y HN 0.188 nan 8.280 nan 0.000 0.446 877 V N 4.850 124.882 119.914 0.196 0.000 2.432 877 V HA 0.808 4.929 4.120 0.002 0.000 0.275 877 V C -0.358 175.791 176.094 0.092 0.000 1.043 877 V CA -0.427 61.936 62.300 0.106 0.000 0.925 877 V CB 0.462 32.323 31.823 0.064 0.000 0.985 877 V HN 0.689 nan 8.190 nan 0.000 0.466 878 I N 3.349 123.966 120.570 0.077 0.000 2.865 878 I HA 0.878 5.049 4.170 0.002 0.000 0.302 878 I C -1.158 175.042 176.117 0.138 0.000 1.140 878 I CA -1.141 60.212 61.300 0.088 0.000 1.021 878 I CB 2.549 40.546 38.000 -0.005 0.000 1.233 878 I HN 0.399 nan 8.210 nan 0.000 0.427 879 V N 3.472 123.498 119.914 0.188 0.000 2.407 879 V HA 0.443 4.564 4.120 0.002 0.000 0.291 879 V C -2.488 173.729 176.094 0.205 0.000 1.018 879 V CA -1.647 60.749 62.300 0.161 0.000 0.842 879 V CB 1.383 33.256 31.823 0.084 0.000 0.996 879 V HN 0.636 nan 8.190 nan 0.000 0.426 880 P HA 0.307 nan 4.420 nan 0.000 0.276 880 P C 0.397 177.590 177.300 -0.179 0.000 1.253 880 P CA 0.088 63.101 63.100 -0.145 0.000 0.766 880 P CB 0.806 32.477 31.700 -0.047 0.000 0.845 881 L N 1.966 123.020 121.223 -0.282 0.000 2.609 881 L HA 0.224 4.565 4.340 0.002 0.000 0.230 881 L C 0.798 177.565 176.870 -0.171 0.000 1.087 881 L CA 0.593 55.332 54.840 -0.168 0.000 0.874 881 L CB -0.084 41.898 42.059 -0.127 0.000 1.114 881 L HN 0.266 nan 8.230 nan 0.000 0.488 882 K N 0.928 121.180 120.400 -0.246 0.000 2.443 882 K HA 0.364 4.686 4.320 0.002 0.000 0.252 882 K C -0.282 176.211 176.600 -0.177 0.000 0.933 882 K CA -0.457 55.718 56.287 -0.186 0.000 0.792 882 K CB 2.320 34.711 32.500 -0.182 0.000 1.185 882 K HN -0.087 nan 8.250 nan 0.000 0.425 883 T N -0.758 113.727 114.554 -0.114 0.000 2.856 883 T HA 0.530 4.881 4.350 0.002 0.000 0.306 883 T C 0.796 175.445 174.700 -0.086 0.000 1.062 883 T CA 0.435 62.481 62.100 -0.090 0.000 1.083 883 T CB 0.981 69.813 68.868 -0.059 0.000 0.984 883 T HN 0.901 nan 8.240 nan 0.000 0.542 884 G N 0.538 109.295 108.800 -0.072 0.000 2.447 884 G HA2 0.102 4.063 3.960 0.002 0.000 0.220 884 G HA3 0.102 4.063 3.960 0.002 0.000 0.220 884 G C -1.156 173.707 174.900 -0.061 0.000 1.261 884 G CA -0.447 44.617 45.100 -0.060 0.000 1.000 884 G HN 1.147 nan 8.290 nan 0.000 0.515 885 L N 1.299 122.494 121.223 -0.046 0.000 2.260 885 L HA 0.655 4.996 4.340 0.002 0.000 0.289 885 L C 0.212 177.076 176.870 -0.011 0.000 1.057 885 L CA -0.176 54.644 54.840 -0.032 0.000 0.811 885 L CB 0.954 42.998 42.059 -0.025 0.000 1.184 885 L HN 0.623 nan 8.230 nan 0.000 0.429 886 Q N 3.959 123.773 119.800 0.024 0.000 2.458 886 Q HA 0.553 4.894 4.340 0.002 0.000 0.282 886 Q C -1.102 175.002 176.000 0.173 0.000 1.106 886 Q CA -0.710 55.143 55.803 0.084 0.000 0.814 886 Q CB 2.399 31.149 28.738 0.020 0.000 1.425 886 Q HN 0.564 nan 8.270 nan 0.000 0.437 887 E N 0.430 120.763 120.200 0.221 0.000 2.238 887 E HA 0.585 4.936 4.350 0.002 0.000 0.267 887 E C -0.986 175.655 176.600 0.069 0.000 0.887 887 E CA -0.798 55.680 56.400 0.130 0.000 0.769 887 E CB 2.514 32.258 29.700 0.073 0.000 1.187 887 E HN 0.164 nan 8.360 nan 0.000 0.416 888 V N 1.758 121.630 119.914 -0.070 0.000 2.513 888 V HA 0.357 4.479 4.120 0.002 0.000 0.299 888 V C -0.351 175.677 176.094 -0.110 0.000 1.035 888 V CA -0.654 61.516 62.300 -0.217 0.000 0.889 888 V CB 1.668 33.311 31.823 -0.300 0.000 0.988 888 V HN 0.681 nan 8.190 nan 0.000 0.440 889 E N 2.945 123.071 120.200 -0.124 0.000 2.224 889 E HA 0.690 5.041 4.350 0.002 0.000 0.265 889 E C -1.894 174.641 176.600 -0.108 0.000 0.878 889 E CA -0.449 55.908 56.400 -0.072 0.000 0.759 889 E CB 2.199 31.876 29.700 -0.037 0.000 1.164 889 E HN 0.488 nan 8.360 nan 0.000 0.414 890 V N 4.852 124.726 119.914 -0.067 0.000 2.531 890 V HA 0.430 4.551 4.120 0.002 0.000 0.301 890 V C -0.486 175.603 176.094 -0.009 0.000 1.034 890 V CA -0.849 61.412 62.300 -0.066 0.000 0.865 890 V CB 1.725 33.535 31.823 -0.021 0.000 0.995 890 V HN 0.605 nan 8.190 nan 0.000 0.424 891 K N 3.123 123.518 120.400 -0.009 0.000 2.259 891 K HA 0.901 5.222 4.320 0.002 0.000 0.252 891 K C -0.644 175.981 176.600 0.041 0.000 0.936 891 K CA -0.592 55.705 56.287 0.016 0.000 0.810 891 K CB 2.717 35.216 32.500 -0.001 0.000 1.143 891 K HN 0.787 nan 8.250 nan 0.000 0.427 892 A N 1.294 124.166 122.820 0.087 0.000 2.449 892 A HA 0.822 5.143 4.320 0.002 0.000 0.302 892 A C -1.508 176.159 177.584 0.139 0.000 1.048 892 A CA -0.662 51.463 52.037 0.148 0.000 0.708 892 A CB 1.776 20.961 19.000 0.307 0.000 1.274 892 A HN 0.713 nan 8.150 nan 0.000 0.410 893 A N 0.810 123.620 122.820 -0.017 0.000 2.435 893 A HA 0.782 5.104 4.320 0.002 0.000 0.304 893 A C -0.337 177.058 177.584 -0.315 0.000 1.064 893 A CA -0.106 51.836 52.037 -0.160 0.000 0.727 893 A CB 1.375 20.232 19.000 -0.239 0.000 1.284 893 A HN 2.285 nan 8.150 nan 0.000 0.415 894 V N 0.564 120.255 119.914 -0.372 0.000 2.472 894 V HA 0.685 4.806 4.120 0.002 0.000 0.290 894 V C -0.877 175.025 176.094 -0.320 0.000 1.037 894 V CA -0.727 61.360 62.300 -0.354 0.000 0.908 894 V CB 0.674 32.263 31.823 -0.390 0.000 0.985 894 V HN 0.692 nan 8.190 nan 0.000 0.454 895 Y N 5.588 125.712 120.300 -0.295 0.000 2.526 895 Y HA 0.328 4.879 4.550 0.002 0.000 0.330 895 Y C 1.322 176.864 175.900 -0.596 0.000 1.156 895 Y CA 1.718 59.486 58.100 -0.553 0.000 1.419 895 Y CB 0.003 37.986 38.460 -0.794 0.000 1.250 895 Y HN 1.090 nan 8.280 nan 0.000 0.540 896 H N -1.100 117.961 119.070 -0.014 0.000 3.882 896 H HA -0.220 4.337 4.556 0.002 0.000 0.165 896 H C -0.669 174.461 175.328 -0.331 0.000 0.896 896 H CA 0.935 56.883 56.048 -0.166 0.000 1.243 896 H CB -1.606 28.015 29.762 -0.235 0.000 0.958 896 H HN 0.748 nan 8.280 nan 0.000 0.400 897 H N -1.125 118.003 119.070 0.097 0.000 2.679 897 H HA 0.334 4.891 4.556 0.002 0.000 0.367 897 H C -0.673 174.707 175.328 0.086 0.000 1.162 897 H CA -0.908 55.197 56.048 0.095 0.000 1.181 897 H CB 1.046 30.833 29.762 0.042 0.000 1.693 897 H HN 0.091 nan 8.280 nan 0.000 0.538 898 F N 3.182 123.208 119.950 0.127 0.000 2.733 898 F HA 0.226 4.754 4.527 0.002 0.000 0.344 898 F C -0.757 175.085 175.800 0.069 0.000 1.179 898 F CA -0.091 57.949 58.000 0.067 0.000 1.316 898 F CB -0.402 38.633 39.000 0.059 0.000 1.577 898 F HN 0.306 nan 8.300 nan 0.000 0.591 899 I N 1.257 121.814 120.570 -0.021 0.000 2.569 899 I HA 0.446 4.617 4.170 0.002 0.000 0.296 899 I C -0.216 175.863 176.117 -0.064 0.000 1.028 899 I CA -0.378 60.922 61.300 0.002 0.000 1.082 899 I CB 1.840 39.836 38.000 -0.007 0.000 1.264 899 I HN 0.261 nan 8.210 nan 0.000 0.429 900 S N 3.514 119.267 115.700 0.089 0.000 2.611 900 S HA 0.696 5.168 4.470 0.002 0.000 0.268 900 S C -1.702 173.062 174.600 0.273 0.000 1.156 900 S CA -0.851 57.454 58.200 0.174 0.000 0.817 900 S CB 3.053 66.241 63.200 -0.020 0.000 1.122 900 S HN 0.571 nan 8.310 nan 0.000 0.466 901 D N -1.196 119.351 120.400 0.245 0.000 2.886 901 D HA 0.633 5.274 4.640 0.002 0.000 0.216 901 D C -0.555 175.790 176.300 0.075 0.000 1.256 901 D CA 0.164 54.232 54.000 0.112 0.000 0.844 901 D CB 1.882 42.667 40.800 -0.024 0.000 1.669 901 D HN 0.969 nan 8.370 nan 0.000 0.513 902 G N 0.640 109.476 108.800 0.060 0.000 2.482 902 G HA2 0.625 4.586 3.960 0.002 0.000 0.317 902 G HA3 0.625 4.586 3.960 0.002 0.000 0.317 902 G C -1.306 173.645 174.900 0.084 0.000 1.241 902 G CA -0.592 44.539 45.100 0.053 0.000 0.967 902 G HN 0.388 nan 8.290 nan 0.000 0.482 903 V N 1.538 121.507 119.914 0.090 0.000 2.577 903 V HA 0.590 4.711 4.120 0.002 0.000 0.303 903 V C -0.259 175.909 176.094 0.124 0.000 1.042 903 V CA -0.937 61.460 62.300 0.162 0.000 0.872 903 V CB 1.703 33.599 31.823 0.122 0.000 0.998 903 V HN 0.979 nan 8.190 nan 0.000 0.423 904 R N 3.492 124.101 120.500 0.181 0.000 2.480 904 R HA 0.796 5.137 4.340 0.002 0.000 0.306 904 R C -1.113 175.316 176.300 0.214 0.000 0.958 904 R CA -0.898 55.279 56.100 0.128 0.000 0.861 904 R CB 2.155 32.492 30.300 0.062 0.000 1.171 904 R HN 0.519 nan 8.270 nan 0.000 0.445 905 K N 1.883 122.356 120.400 0.122 0.000 2.375 905 K HA 0.371 4.692 4.320 0.002 0.000 0.249 905 K C -0.821 175.821 176.600 0.069 0.000 0.942 905 K CA -1.005 55.353 56.287 0.119 0.000 0.806 905 K CB 2.679 35.191 32.500 0.020 0.000 1.227 905 K HN 0.612 nan 8.250 nan 0.000 0.430 906 S N 1.838 117.583 115.700 0.076 0.000 2.616 906 S HA 0.559 5.030 4.470 0.002 0.000 0.277 906 S C -0.627 173.986 174.600 0.022 0.000 1.234 906 S CA -0.862 57.369 58.200 0.052 0.000 1.028 906 S CB 0.513 63.739 63.200 0.043 0.000 0.988 906 S HN 0.416 nan 8.310 nan 0.000 0.522 907 L N -0.491 120.743 121.223 0.018 0.000 2.409 907 L HA 0.693 5.034 4.340 0.002 0.000 0.255 907 L C -1.028 175.801 176.870 -0.068 0.000 1.027 907 L CA -1.195 53.622 54.840 -0.038 0.000 0.834 907 L CB 0.422 42.483 42.059 0.004 0.000 1.426 907 L HN 0.404 nan 8.230 nan 0.000 0.411 908 K N 0.734 121.026 120.400 -0.181 0.000 2.227 908 K HA 0.694 5.016 4.320 0.002 0.000 0.280 908 K C -1.083 175.460 176.600 -0.094 0.000 1.041 908 K CA -0.676 55.507 56.287 -0.173 0.000 0.905 908 K CB 1.890 34.201 32.500 -0.315 0.000 1.068 908 K HN 0.453 nan 8.250 nan 0.000 0.470 909 V N 4.389 124.264 119.914 -0.065 0.000 2.370 909 V HA 0.201 4.322 4.120 0.002 0.000 0.279 909 V C 0.008 176.073 176.094 -0.050 0.000 1.029 909 V CA -0.858 61.410 62.300 -0.052 0.000 0.870 909 V CB 1.133 32.900 31.823 -0.094 0.000 0.984 909 V HN 0.576 nan 8.190 nan 0.000 0.451 910 V N 4.476 124.373 119.914 -0.028 0.000 2.732 910 V HA 0.752 4.874 4.120 0.002 0.000 0.310 910 V C -2.292 173.792 176.094 -0.016 0.000 1.053 910 V CA -2.457 59.832 62.300 -0.017 0.000 0.957 910 V CB 1.634 33.460 31.823 0.004 0.000 1.018 910 V HN 0.663 nan 8.190 nan 0.000 0.452 911 P HA 0.158 nan 4.420 nan 0.000 0.270 911 P C -0.669 176.629 177.300 -0.005 0.000 1.227 911 P CA 0.058 63.150 63.100 -0.013 0.000 0.788 911 P CB 0.342 32.036 31.700 -0.011 0.000 0.926 912 E N 0.060 120.257 120.200 -0.005 0.000 2.191 912 E HA 0.606 4.957 4.350 0.002 0.000 0.274 912 E C -0.165 176.435 176.600 0.001 0.000 0.948 912 E CA -1.203 55.197 56.400 0.000 0.000 0.802 912 E CB 1.170 30.870 29.700 -0.000 0.000 1.137 912 E HN 0.435 nan 8.360 nan 0.000 0.397 913 G N 2.442 111.245 108.800 0.004 0.000 2.356 913 G HA2 0.429 4.390 3.960 0.002 0.000 0.322 913 G HA3 0.429 4.390 3.960 0.002 0.000 0.322 913 G C -0.590 174.313 174.900 0.004 0.000 1.125 913 G CA -0.664 44.438 45.100 0.004 0.000 0.885 913 G HN 0.506 nan 8.290 nan 0.000 0.467 914 I N 0.000 120.572 120.570 0.003 0.000 2.984 914 I HA 0.000 4.171 4.170 0.002 0.000 0.288 914 I CA 0.000 61.302 61.300 0.003 0.000 1.566 914 I CB 0.000 38.001 38.000 0.002 0.000 1.214 914 I HN 0.000 nan 8.210 nan 0.000 0.494