REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3l3o_1_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 -0.599 119.825 120.400 0.039 0.000 2.601 730 D HA 0.076 4.729 4.640 0.022 0.000 0.350 730 D C 0.424 176.753 176.300 0.049 0.000 1.386 730 D CA 0.079 54.109 54.000 0.050 0.000 0.929 730 D CB 0.744 41.567 40.800 0.038 0.000 1.456 730 D HN 0.266 nan 8.370 nan 0.000 0.430 731 E N 0.151 120.371 120.200 0.034 0.000 2.405 731 E HA 0.099 4.462 4.350 0.022 0.000 0.253 731 E C -0.059 176.560 176.600 0.032 0.000 1.257 731 E CA -0.399 56.010 56.400 0.014 0.000 0.960 731 E CB 0.420 30.118 29.700 -0.003 0.000 1.077 731 E HN 0.033 nan 8.360 nan 0.000 0.512 732 D N 1.163 121.575 120.400 0.019 0.000 2.982 732 D HA 0.142 4.796 4.640 0.022 0.000 0.238 732 D C -0.822 175.409 176.300 -0.114 0.000 1.168 732 D CA 0.525 54.562 54.000 0.061 0.000 0.947 732 D CB -0.509 40.420 40.800 0.216 0.000 1.147 732 D HN 0.244 nan 8.370 nan 0.000 0.450 733 I N 0.187 120.604 120.570 -0.255 0.000 3.066 733 I HA 0.210 4.394 4.170 0.022 0.000 0.307 733 I C -1.163 174.711 176.117 -0.406 0.000 1.366 733 I CA -1.007 60.072 61.300 -0.370 0.000 0.972 733 I CB 1.828 39.812 38.000 -0.027 0.000 1.307 733 I HN -0.306 nan 8.210 nan 0.000 0.470 734 I N 3.994 124.336 120.570 -0.380 0.000 2.612 734 I HA 0.544 4.728 4.170 0.022 0.000 0.295 734 I C 0.486 176.553 176.117 -0.084 0.000 1.011 734 I CA 0.050 61.239 61.300 -0.185 0.000 1.326 734 I CB 1.168 39.099 38.000 -0.115 0.000 1.427 734 I HN 0.491 nan 8.210 nan 0.000 0.537 735 A N 3.526 126.335 122.820 -0.018 0.000 2.305 735 A HA 0.334 4.667 4.320 0.022 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 0.579 19.590 19.000 0.018 0.000 1.164 735 A HN 0.842 nan 8.150 nan 0.000 0.498 736 E N 1.176 121.378 120.200 0.002 0.000 2.233 736 E HA -0.259 4.104 4.350 0.022 0.000 0.199 736 E C 0.983 177.594 176.600 0.018 0.000 1.004 736 E CA 2.018 58.425 56.400 0.010 0.000 0.819 736 E CB 0.136 29.841 29.700 0.008 0.000 0.738 736 E HN 0.806 nan 8.360 nan 0.000 0.478 737 E N 0.186 120.399 120.200 0.020 0.000 2.204 737 E HA -0.101 4.262 4.350 0.022 0.000 0.195 737 E C 1.268 177.886 176.600 0.029 0.000 0.990 737 E CA 0.909 57.324 56.400 0.024 0.000 0.821 737 E CB 0.002 29.717 29.700 0.025 0.000 0.750 737 E HN 0.177 nan 8.360 nan 0.000 0.477 738 N N -0.468 118.252 118.700 0.034 0.000 2.171 738 N HA 0.145 4.898 4.740 0.022 0.000 0.212 738 N C -0.497 175.041 175.510 0.047 0.000 1.184 738 N CA -0.009 53.068 53.050 0.044 0.000 0.888 738 N CB 0.855 39.378 38.487 0.059 0.000 1.038 738 N HN 0.113 nan 8.380 nan 0.000 0.517 739 I N 1.826 122.419 120.570 0.040 0.000 2.337 739 I HA 0.137 4.320 4.170 0.022 0.000 0.291 739 I C -0.182 175.960 176.117 0.041 0.000 1.046 739 I CA -0.341 60.987 61.300 0.046 0.000 1.324 739 I CB 1.085 39.111 38.000 0.043 0.000 1.409 739 I HN -0.365 nan 8.210 nan 0.000 0.494 740 V N 6.595 126.536 119.914 0.044 0.000 2.333 740 V HA 0.172 4.305 4.120 0.022 0.000 0.274 740 V C 0.496 176.610 176.094 0.035 0.000 1.028 740 V CA -0.391 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 5.344 121.063 115.700 0.032 0.000 2.596 741 S HA 0.447 4.930 4.470 0.022 0.000 0.260 741 S C 0.211 174.824 174.600 0.021 0.000 1.336 741 S CA -0.680 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 4.796 4.340 0.022 0.000 0.291 742 R C 0.595 176.858 176.300 -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 31.352 30.300 0.014 0.000 1.053 742 R HN 0.864 nan 8.270 nan 0.000 0.479 743 S N 0.063 115.530 115.700 -0.389 0.000 2.612 743 S HA 0.049 4.532 4.470 0.022 0.000 0.278 743 S C 0.122 174.342 174.600 -0.633 0.000 1.082 743 S CA -0.551 57.478 58.200 -0.285 0.000 1.185 743 S CB 0.361 63.523 63.200 -0.064 0.000 1.077 743 S HN 0.557 nan 8.310 nan 0.000 0.585 744 E N 1.513 121.235 120.200 -0.797 0.000 1.924 744 E HA 0.312 4.675 4.350 0.022 0.000 0.261 744 E C -1.509 174.738 176.600 -0.588 0.000 1.088 744 E CA -0.355 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 0.520 nan 8.360 nan 0.000 0.425 745 F N 2.437 122.395 119.950 0.012 0.000 2.434 745 F HA 0.315 4.856 4.527 0.024 0.000 0.316 745 F C -1.901 173.967 175.800 0.113 0.000 1.222 745 F CA -2.268 55.775 58.000 0.071 0.000 1.207 745 F CB 0.023 39.050 39.000 0.046 0.000 1.466 745 F HN 0.177 nan 8.300 nan 0.000 0.545 746 P HA 0.049 nan 4.420 nan 0.000 0.269 746 P C 0.604 178.145 177.300 0.402 0.000 1.217 746 P CA 0.025 63.271 63.100 0.243 0.000 0.783 746 P CB 1.014 32.801 31.700 0.145 0.000 0.898 747 E N -0.596 119.795 120.200 0.319 0.000 2.415 747 E HA 0.073 4.437 4.350 0.022 0.000 0.197 747 E C -0.056 176.774 176.600 0.383 0.000 1.007 747 E CA 0.335 56.926 56.400 0.318 0.000 0.890 747 E CB 0.312 30.119 29.700 0.177 0.000 0.891 747 E HN 0.527 nan 8.360 nan 0.000 0.496 748 S N 0.061 115.981 115.700 0.366 0.000 2.537 748 S HA 0.590 5.073 4.470 0.022 0.000 0.270 748 S C -1.141 173.678 174.600 0.364 0.000 1.142 748 S CA -1.146 57.236 58.200 0.304 0.000 0.870 748 S CB 1.581 64.869 63.200 0.146 0.000 1.112 748 S HN 0.300 nan 8.310 nan 0.000 0.466 749 W N 0.362 121.685 121.300 0.038 0.000 2.826 749 W HA 0.639 5.311 4.660 0.021 0.000 0.410 749 W C -0.881 175.665 176.519 0.045 0.000 1.128 749 W CA -1.114 56.232 57.345 0.002 0.000 1.176 749 W CB -0.092 29.293 29.460 -0.126 0.000 1.475 749 W HN 1.286 nan 8.180 nan 0.000 0.588 750 L N 1.573 122.960 121.223 0.273 0.000 3.608 750 L HA -0.218 4.135 4.340 0.022 0.000 0.422 750 L C 0.045 176.962 176.870 0.079 0.000 1.260 750 L CA 0.258 55.127 54.840 0.048 0.000 0.889 750 L CB -1.358 40.422 42.059 -0.464 0.000 1.821 750 L HN 0.635 nan 8.230 nan 0.000 0.884 751 W N 2.520 123.817 121.300 -0.006 0.000 1.395 751 W HA 0.242 4.915 4.660 0.021 0.000 0.451 751 W C 0.321 176.841 176.519 0.001 0.000 0.619 751 W CA -0.388 56.951 57.345 -0.010 0.000 2.212 751 W CB -0.111 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 0.746 119.402 118.700 -0.074 0.000 2.483 752 N HA 0.468 5.222 4.740 0.022 0.000 0.285 752 N C -1.041 174.374 175.510 -0.159 0.000 1.210 752 N CA -0.660 52.348 53.050 -0.069 0.000 0.931 752 N CB 1.696 40.179 38.487 -0.008 0.000 1.220 752 N HN -0.149 nan 8.380 nan 0.000 0.542 753 V N 0.203 120.056 119.914 -0.102 0.000 2.447 753 V HA 0.427 4.560 4.120 0.022 0.000 0.292 753 V C -0.616 175.437 176.094 -0.068 0.000 1.021 753 V CA -0.756 61.478 62.300 -0.109 0.000 0.850 753 V CB 1.331 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 4.997 4.350 0.022 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 2.657 32.328 29.700 -0.048 0.000 1.228 754 E HN 0.575 nan 8.360 nan 0.000 0.417 755 D N 1.370 121.746 120.400 -0.039 0.000 2.593 755 D HA 0.274 4.927 4.640 0.022 0.000 0.251 755 D C -0.197 176.083 176.300 -0.033 0.000 1.140 755 D CA -0.449 53.529 54.000 -0.036 0.000 0.855 755 D CB 1.360 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 3.370 124.572 121.223 -0.035 0.000 2.376 756 L HA 0.121 4.474 4.340 0.022 0.000 0.250 756 L C 1.501 178.355 176.870 -0.027 0.000 1.335 756 L CA 0.165 54.986 54.840 -0.033 0.000 1.214 756 L CB -0.115 41.922 42.059 -0.036 0.000 1.395 756 L HN 0.103 nan 8.230 nan 0.000 0.424 757 K N 0.544 120.930 120.400 -0.023 0.000 2.404 757 K HA 0.097 4.431 4.320 0.022 0.000 0.194 757 K C 0.358 176.948 176.600 -0.018 0.000 1.023 757 K CA -0.035 56.241 56.287 -0.019 0.000 1.094 757 K CB 0.409 32.900 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 4.394 4.350 0.022 0.000 0.257 758 E C -2.480 174.109 176.600 -0.018 0.000 1.150 758 E CA -1.724 54.665 56.400 -0.019 0.000 0.942 758 E CB -0.164 29.523 29.700 -0.022 0.000 0.979 758 E HN -0.111 nan 8.360 nan 0.000 0.447 759 P HA 0.126 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 -0.996 62.095 63.100 -0.015 0.000 0.813 759 P CB -0.051 31.642 31.700 -0.013 0.000 0.868 760 P HA 0.042 nan 4.420 nan 0.000 0.265 760 P C -0.399 176.891 177.300 -0.017 0.000 1.187 760 P CA 0.505 63.594 63.100 -0.018 0.000 0.766 760 P CB 0.548 32.238 31.700 -0.016 0.000 0.820 761 K N 2.935 123.324 120.400 -0.018 0.000 2.601 761 K HA 0.221 4.554 4.320 0.022 0.000 0.249 761 K C -0.512 176.078 176.600 -0.017 0.000 0.966 761 K CA -0.693 55.584 56.287 -0.016 0.000 0.827 761 K CB 1.397 33.888 32.500 -0.016 0.000 1.178 761 K HN 0.319 nan 8.250 nan 0.000 0.437 762 N N 1.410 120.101 118.700 -0.015 0.000 2.747 762 N HA -0.197 4.556 4.740 0.022 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 36.953 38.487 -0.015 0.000 1.054 762 N HN 1.140 nan 8.380 nan 0.000 0.555 763 G N -1.616 107.175 108.800 -0.016 0.000 2.179 763 G HA2 -0.288 3.685 3.960 0.022 0.000 0.260 763 G HA3 -0.288 3.685 3.960 0.022 0.000 0.260 763 G C -0.214 174.673 174.900 -0.020 0.000 0.977 763 G CA 0.439 45.529 45.100 -0.017 0.000 0.641 763 G HN 0.395 nan 8.290 nan 0.000 0.533 764 I N 1.965 122.522 120.570 -0.022 0.000 2.464 764 I HA 0.398 4.581 4.170 0.022 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 38.600 38.000 -0.029 0.000 1.274 764 I HN 0.026 nan 8.210 nan 0.000 0.469 765 S N 3.974 119.656 115.700 -0.029 0.000 2.558 765 S HA 0.305 4.788 4.470 0.022 0.000 0.288 765 S C 0.364 174.942 174.600 -0.036 0.000 1.318 765 S CA 0.375 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 0.386 4.750 4.350 0.022 0.000 0.291 766 T C -0.589 174.087 174.700 -0.040 0.000 0.990 766 T CA -0.737 61.338 62.100 -0.042 0.000 0.976 766 T CB 1.258 70.102 68.868 -0.040 0.000 0.970 766 T HN 0.519 nan 8.240 nan 0.000 0.438 767 K N 3.793 124.165 120.400 -0.046 0.000 2.221 767 K HA 0.622 4.955 4.320 0.022 0.000 0.258 767 K C -1.026 175.547 176.600 -0.046 0.000 0.944 767 K CA -0.845 55.417 56.287 -0.042 0.000 0.823 767 K CB 1.019 33.495 32.500 -0.041 0.000 1.113 767 K HN 0.488 nan 8.250 nan 0.000 0.431 768 L N 5.309 126.510 121.223 -0.038 0.000 2.282 768 L HA 0.425 4.779 4.340 0.022 0.000 0.288 768 L C -0.193 176.657 176.870 -0.033 0.000 1.033 768 L CA -0.608 54.209 54.840 -0.039 0.000 0.807 768 L CB 1.496 43.535 42.059 -0.033 0.000 1.209 768 L HN 0.660 nan 8.230 nan 0.000 0.423 769 M N 3.165 122.744 119.600 -0.035 0.000 2.294 769 M HA 0.281 4.775 4.480 0.022 0.000 0.335 769 M C -0.789 175.492 176.300 -0.032 0.000 1.079 769 M CA -0.645 54.640 55.300 -0.026 0.000 0.982 769 M CB 1.975 34.560 32.600 -0.024 0.000 1.651 769 M HN 0.385 nan 8.290 nan 0.000 0.437 770 N N 4.328 123.010 118.700 -0.029 0.000 2.527 770 N HA 0.472 5.225 4.740 0.022 0.000 0.236 770 N C -1.176 174.287 175.510 -0.079 0.000 0.999 770 N CA -0.284 52.715 53.050 -0.086 0.000 0.935 770 N CB 0.549 38.986 38.487 -0.083 0.000 1.132 770 N HN 0.593 nan 8.380 nan 0.000 0.511 771 I N -0.540 119.964 120.570 -0.110 0.000 2.603 771 I HA 0.611 4.794 4.170 0.022 0.000 0.300 771 I C -1.222 174.813 176.117 -0.136 0.000 1.017 771 I CA -0.905 60.411 61.300 0.027 0.000 1.098 771 I CB 1.417 39.510 38.000 0.154 0.000 1.279 771 I HN 0.123 nan 8.210 nan 0.000 0.437 772 F N 5.515 125.498 119.950 0.055 0.000 2.388 772 F HA 0.493 5.030 4.527 0.017 0.000 0.358 772 F C 0.208 175.900 175.800 -0.180 0.000 1.122 772 F CA -0.682 57.293 58.000 -0.042 0.000 1.056 772 F CB 1.548 40.499 39.000 -0.082 0.000 1.155 772 F HN 0.290 nan 8.300 nan 0.000 0.461 773 L N 4.589 125.814 121.223 0.003 0.000 2.461 773 L HA 0.143 4.496 4.340 0.022 0.000 0.272 773 L C 0.427 177.100 176.870 -0.330 0.000 1.197 773 L CA -0.398 54.344 54.840 -0.164 0.000 0.836 773 L CB 0.377 42.481 42.059 0.075 0.000 1.105 773 L HN 0.488 nan 8.230 nan 0.000 0.477 774 K N 1.381 121.419 120.400 -0.603 0.000 2.090 774 K HA 0.122 4.456 4.320 0.022 0.000 0.250 774 K C 0.363 176.903 176.600 -0.101 0.000 1.004 774 K CA -0.604 55.399 56.287 -0.473 0.000 0.919 774 K CB 0.688 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 4.570 4.640 0.022 0.000 0.208 775 D C -0.020 176.284 176.300 0.007 0.000 0.971 775 D CA 0.823 54.716 54.000 -0.177 0.000 0.867 775 D CB -0.079 40.444 40.800 -0.461 0.000 0.929 775 D HN 0.355 nan 8.370 nan 0.000 0.492 776 S N 0.361 116.169 115.700 0.181 0.000 2.558 776 S HA 0.049 4.532 4.470 0.022 0.000 0.288 776 S C 0.701 175.334 174.600 0.054 0.000 1.318 776 S CA -0.194 58.184 58.200 0.296 0.000 1.056 776 S CB 0.829 64.193 63.200 0.274 0.000 0.853 776 S HN 0.110 nan 8.310 nan 0.000 0.505 777 I N 2.620 123.126 120.570 -0.106 0.000 2.310 777 I HA 0.330 4.513 4.170 0.022 0.000 0.287 777 I C 0.601 176.517 176.117 -0.335 0.000 1.073 777 I CA 0.139 61.276 61.300 -0.272 0.000 1.216 777 I CB 0.584 38.250 38.000 -0.557 0.000 1.415 777 I HN 0.708 nan 8.210 nan 0.000 0.480 778 T N 2.802 117.144 114.554 -0.353 0.000 2.627 778 T HA 0.401 4.764 4.350 0.022 0.000 0.294 778 T C -1.005 173.440 174.700 -0.424 0.000 1.230 778 T CA -0.283 61.566 62.100 -0.419 0.000 1.084 778 T CB 1.705 70.231 68.868 -0.569 0.000 1.693 778 T HN 0.285 nan 8.240 nan 0.000 0.465 779 T N 1.717 116.011 114.554 -0.433 0.000 2.786 779 T HA 0.531 4.895 4.350 0.022 0.000 0.283 779 T C -1.082 173.394 174.700 -0.374 0.000 0.992 779 T CA -0.296 61.605 62.100 -0.331 0.000 0.954 779 T CB 0.393 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 5.102 4.660 0.019 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 3.951 124.257 120.200 0.177 0.000 2.145 781 E HA 0.373 4.736 4.350 0.022 0.000 0.262 781 E C -1.083 175.532 176.600 0.026 0.000 0.883 781 E CA -0.481 55.947 56.400 0.045 0.000 0.748 781 E CB 0.542 30.260 29.700 0.030 0.000 1.140 781 E HN 0.409 nan 8.360 nan 0.000 0.417 782 I N 5.184 125.752 120.570 -0.002 0.000 2.342 782 I HA 0.229 4.413 4.170 0.022 0.000 0.291 782 I C -0.636 175.505 176.117 0.041 0.000 1.010 782 I CA -0.969 60.327 61.300 -0.007 0.000 1.308 782 I CB 1.024 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 7.457 128.680 121.223 0.001 0.000 2.333 783 L HA 0.803 5.156 4.340 0.022 0.000 0.280 783 L C -0.517 176.333 176.870 -0.034 0.000 1.004 783 L CA -0.449 54.395 54.840 0.005 0.000 0.820 783 L CB 1.372 43.441 42.059 0.016 0.000 1.247 783 L HN 0.644 nan 8.230 nan 0.000 0.416 784 A N 4.929 127.729 122.820 -0.033 0.000 2.342 784 A HA 0.836 5.169 4.320 0.022 0.000 0.323 784 A C -1.281 176.266 177.584 -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 1.828 121.691 119.914 -0.085 0.000 2.680 785 V HA 0.706 4.839 4.120 0.022 0.000 0.309 785 V C 0.313 176.362 176.094 -0.075 0.000 1.052 785 V CA -0.280 61.977 62.300 -0.070 0.000 0.908 785 V CB 2.000 33.782 31.823 -0.068 0.000 1.001 785 V HN 1.110 nan 8.190 nan 0.000 0.431 786 S N 4.761 120.426 115.700 -0.058 0.000 2.503 786 S HA 0.852 5.335 4.470 0.022 0.000 0.301 786 S C -0.886 173.686 174.600 -0.046 0.000 1.087 786 S CA -0.666 57.501 58.200 -0.055 0.000 1.042 786 S CB 1.632 64.803 63.200 -0.048 0.000 1.043 786 S HN 0.667 nan 8.310 nan 0.000 0.489 787 M N 3.726 123.299 119.600 -0.046 0.000 2.142 787 M HA 0.574 5.068 4.480 0.022 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 4.955 4.470 0.022 0.000 0.288 788 S C 0.101 174.689 174.600 -0.019 0.000 1.108 788 S CA -0.671 57.515 58.200 -0.023 0.000 0.971 788 S CB 0.888 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 4.008 124.397 120.400 -0.017 0.000 2.312 789 D HA -0.031 4.622 4.640 0.022 0.000 0.211 789 D C 1.275 177.568 176.300 -0.013 0.000 0.964 789 D CA 0.944 54.936 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 0.020 120.411 120.400 -0.014 0.000 2.021 790 K HA 0.071 4.405 4.320 0.022 0.000 0.205 790 K C 1.600 178.192 176.600 -0.013 0.000 1.047 790 K CA 0.728 57.008 56.287 -0.013 0.000 0.943 790 K CB 0.203 32.695 32.500 -0.013 0.000 0.725 790 K HN -0.008 nan 8.250 nan 0.000 0.439 791 K N -0.099 120.292 120.400 -0.015 0.000 2.373 791 K HA 0.168 4.501 4.320 0.022 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 1.531 34.021 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 3.682 3.960 0.022 0.000 0.240 792 G HA3 -0.292 3.682 3.960 0.022 0.000 0.240 792 G C -0.327 174.561 174.900 -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 -0.469 120.090 120.570 -0.018 0.000 2.797 793 I HA 0.663 4.847 4.170 0.022 0.000 0.310 793 I C 0.197 176.302 176.117 -0.021 0.000 0.990 793 I CA -0.229 61.059 61.300 -0.021 0.000 1.228 793 I CB 1.612 39.601 38.000 -0.018 0.000 1.406 793 I HN 1.214 nan 8.210 nan 0.000 0.534 794 C N 6.400 125.685 119.300 -0.024 0.000 3.146 794 C HA 0.280 4.754 4.460 0.022 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 -0.300 27.425 27.740 -0.026 0.000 1.699 794 C HN 0.531 nan 8.230 nan 0.000 0.532 795 V N 6.510 126.414 119.914 -0.018 0.000 2.359 795 V HA 0.322 4.455 4.120 0.022 0.000 0.248 795 V C 1.424 177.511 176.094 -0.012 0.000 1.091 795 V CA 1.019 63.310 62.300 -0.014 0.000 1.103 795 V CB -0.006 31.813 31.823 -0.006 0.000 1.176 795 V HN 1.074 nan 8.190 nan 0.000 0.488 796 A N 4.984 127.794 122.820 -0.018 0.000 2.583 796 A HA 0.054 4.387 4.320 0.022 0.000 0.231 796 A C 0.634 178.220 177.584 0.004 0.000 1.065 796 A CA -0.125 51.904 52.037 -0.014 0.000 0.760 796 A CB 0.014 19.000 19.000 -0.024 0.000 1.001 796 A HN 0.742 nan 8.150 nan 0.000 0.509 797 D N 1.042 121.449 120.400 0.012 0.000 2.364 797 D HA 0.286 4.939 4.640 0.022 0.000 0.236 797 D C -2.071 174.262 176.300 0.055 0.000 1.221 797 D CA -0.211 53.807 54.000 0.030 0.000 0.891 797 D CB -0.008 40.812 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 0.486 120.434 119.950 -0.004 0.000 2.579 799 F HA 0.368 4.907 4.527 0.019 0.000 0.325 799 F C -0.702 175.109 175.800 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 4.503 124.399 120.200 -0.506 0.000 2.277 800 E HA 0.635 4.998 4.350 0.022 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 2.576 32.157 29.700 -0.199 0.000 1.086 800 E HN 0.449 nan 8.360 nan 0.000 0.397 801 V N 2.060 121.759 119.914 -0.359 0.000 2.569 801 V HA 0.224 4.358 4.120 0.022 0.000 0.301 801 V C -0.534 175.551 176.094 -0.015 0.000 1.044 801 V CA -0.866 61.323 62.300 -0.186 0.000 0.874 801 V CB 1.971 33.749 31.823 -0.075 0.000 1.002 801 V HN 0.670 nan 8.190 nan 0.000 0.424 802 T N 4.206 118.745 114.554 -0.025 0.000 2.756 802 T HA 0.489 4.852 4.350 0.022 0.000 0.290 802 T C -0.128 174.583 174.700 0.018 0.000 0.985 802 T CA -0.348 61.731 62.100 -0.034 0.000 0.955 802 T CB 1.360 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 0.538 4.672 4.120 0.022 0.000 0.272 803 V C 0.149 176.240 176.094 -0.006 0.000 1.043 803 V CA -0.310 62.029 62.300 0.066 0.000 0.915 803 V CB 1.029 32.942 31.823 0.150 0.000 0.988 803 V HN 0.859 nan 8.190 nan 0.000 0.466 804 M N 3.536 123.153 119.600 0.028 0.000 3.372 804 M HA 0.570 5.063 4.480 0.022 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 2.854 35.474 32.600 0.033 0.000 1.798 804 M HN 0.664 nan 8.290 nan 0.000 0.442 805 Q N -0.320 119.635 119.800 0.258 0.000 2.527 805 Q HA 0.195 4.548 4.340 0.022 0.000 0.280 805 Q C -1.131 175.052 176.000 0.305 0.000 0.977 805 Q CA -0.575 55.407 55.803 0.298 0.000 0.837 805 Q CB 1.999 30.973 28.738 0.393 0.000 1.454 805 Q HN 0.650 nan 8.270 nan 0.000 0.387 806 D N 0.347 120.880 120.400 0.222 0.000 2.234 806 D HA 0.059 4.712 4.640 0.022 0.000 0.205 806 D C -0.369 176.025 176.300 0.157 0.000 0.962 806 D CA 1.151 55.264 54.000 0.188 0.000 0.855 806 D CB 0.329 41.206 40.800 0.129 0.000 0.951 806 D HN 0.298 nan 8.370 nan 0.000 0.500 807 F N 0.640 120.569 119.950 -0.035 0.000 2.591 807 F HA 0.475 5.013 4.527 0.019 0.000 0.309 807 F C -1.718 174.063 175.800 -0.032 0.000 1.098 807 F CA -1.051 56.843 58.000 -0.177 0.000 0.937 807 F CB 1.246 40.158 39.000 -0.147 0.000 1.250 807 F HN -0.176 nan 8.300 nan 0.000 0.447 808 F N 3.848 123.248 119.950 -0.917 0.000 2.900 808 F HA 0.714 5.253 4.527 0.019 0.000 0.321 808 F C -2.177 173.271 175.800 -0.587 0.000 1.160 808 F CA -2.161 55.445 58.000 -0.657 0.000 0.890 808 F CB 0.500 39.396 39.000 -0.173 0.000 1.334 808 F HN 0.406 nan 8.300 nan 0.000 0.459 809 I N 0.931 121.568 120.570 0.113 0.000 2.525 809 I HA 0.518 4.701 4.170 0.022 0.000 0.301 809 I C -1.192 175.062 176.117 0.229 0.000 0.992 809 I CA -0.657 60.711 61.300 0.113 0.000 1.162 809 I CB 1.656 39.668 38.000 0.020 0.000 1.332 809 I HN 0.515 nan 8.210 nan 0.000 0.458 810 D N 5.069 125.603 120.400 0.223 0.000 2.460 810 D HA 0.287 4.940 4.640 0.022 0.000 0.232 810 D C -1.112 175.214 176.300 0.043 0.000 1.079 810 D CA -0.468 53.613 54.000 0.136 0.000 0.864 810 D CB 1.365 42.338 40.800 0.289 0.000 1.048 810 D HN 0.293 nan 8.370 nan 0.000 0.523 811 L N 5.043 126.249 121.223 -0.029 0.000 2.334 811 L HA 0.323 4.676 4.340 0.022 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 -0.100 41.922 42.059 -0.061 0.000 1.246 811 L HN 0.242 nan 8.230 nan 0.000 0.439 812 R N 5.082 125.564 120.500 -0.029 0.000 2.593 812 R HA 0.282 4.635 4.340 0.022 0.000 0.282 812 R C -0.888 175.398 176.300 -0.022 0.000 1.300 812 R CA -0.833 55.249 56.100 -0.029 0.000 1.221 812 R CB 0.208 30.506 30.300 -0.002 0.000 1.157 812 R HN 0.368 nan 8.270 nan 0.000 0.555 813 L N 3.796 124.997 121.223 -0.036 0.000 2.375 813 L HA 0.420 4.774 4.340 0.022 0.000 0.271 813 L C -1.561 175.313 176.870 0.006 0.000 1.107 813 L CA -2.018 52.811 54.840 -0.019 0.000 0.806 813 L CB 0.244 42.284 42.059 -0.033 0.000 1.146 813 L HN 0.367 nan 8.230 nan 0.000 0.447 814 P HA 0.178 nan 4.420 nan 0.000 0.297 814 P C 0.256 177.613 177.300 0.095 0.000 1.307 814 P CA -0.380 62.756 63.100 0.061 0.000 0.773 814 P CB 0.470 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 4.545 4.550 0.022 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 -0.093 38.369 38.460 0.003 0.000 0.987 815 Y HN 0.401 nan 8.280 nan 0.000 0.509 816 S N -0.368 115.296 115.700 -0.059 0.000 2.562 816 S HA 0.621 5.105 4.470 0.022 0.000 0.274 816 S C -1.231 173.359 174.600 -0.017 0.000 1.160 816 S CA -0.497 57.625 58.200 -0.130 0.000 0.933 816 S CB 1.146 64.245 63.200 -0.169 0.000 1.100 816 S HN 0.279 nan 8.310 nan 0.000 0.468 817 V N 0.539 120.444 119.914 -0.015 0.000 2.975 817 V HA 0.875 5.008 4.120 0.022 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 1.270 121.186 119.914 0.004 0.000 2.370 818 V HA 0.460 4.593 4.120 0.022 0.000 0.279 818 V C 0.537 176.622 176.094 -0.015 0.000 1.029 818 V CA -0.731 61.564 62.300 -0.008 0.000 0.870 818 V CB 0.911 32.734 31.823 0.000 0.000 0.984 818 V HN 0.964 nan 8.190 nan 0.000 0.451 819 R N 5.059 125.537 120.500 -0.037 0.000 2.481 819 R HA -0.089 4.264 4.340 0.022 0.000 0.291 819 R C 0.615 176.895 176.300 -0.033 0.000 0.934 819 R CA 1.072 57.139 56.100 -0.054 0.000 1.116 819 R CB -0.129 30.131 30.300 -0.067 0.000 0.895 819 R HN 0.942 nan 8.270 nan 0.000 0.410 820 N N 1.046 119.728 118.700 -0.030 0.000 2.979 820 N HA -0.172 4.582 4.740 0.022 0.000 0.234 820 N C -1.188 174.323 175.510 0.001 0.000 0.938 820 N CA 1.359 54.401 53.050 -0.015 0.000 0.961 820 N CB -0.786 37.690 38.487 -0.019 0.000 1.089 820 N HN 0.738 nan 8.380 nan 0.000 0.576 821 E N 0.770 120.975 120.200 0.008 0.000 2.204 821 E HA 0.247 4.610 4.350 0.022 0.000 0.276 821 E C -0.127 176.492 176.600 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 31.225 29.700 0.016 0.000 1.119 821 E HN 0.118 nan 8.360 nan 0.000 0.393 822 Q N 2.756 122.574 119.800 0.030 0.000 2.274 822 Q HA 0.347 4.700 4.340 0.022 0.000 0.256 822 Q C -0.572 175.451 176.000 0.038 0.000 0.927 822 Q CA -0.495 55.331 55.803 0.039 0.000 0.939 822 Q CB 1.003 29.760 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 4.801 4.120 0.022 0.000 0.307 823 V C -1.143 174.976 176.094 0.041 0.000 1.281 823 V CA -0.882 61.443 62.300 0.041 0.000 1.056 823 V CB 1.916 33.766 31.823 0.045 0.000 1.178 823 V HN 0.882 nan 8.190 nan 0.000 0.475 824 E N 0.904 121.125 120.200 0.035 0.000 2.409 824 E HA 0.470 4.834 4.350 0.022 0.000 0.259 824 E C -0.862 175.757 176.600 0.031 0.000 0.932 824 E CA -0.698 55.724 56.400 0.036 0.000 0.809 824 E CB 1.496 31.209 29.700 0.022 0.000 1.341 824 E HN 0.884 nan 8.360 nan 0.000 0.405 825 I N 0.819 121.414 120.570 0.041 0.000 2.662 825 I HA 0.498 4.681 4.170 0.022 0.000 0.291 825 I C -0.270 175.873 176.117 0.043 0.000 1.046 825 I CA -0.770 60.549 61.300 0.032 0.000 1.361 825 I CB 0.841 38.847 38.000 0.010 0.000 1.429 825 I HN 0.244 nan 8.210 nan 0.000 0.558 826 R N 4.453 124.965 120.500 0.021 0.000 2.437 826 R HA 0.605 4.958 4.340 0.022 0.000 0.310 826 R C -0.890 175.418 176.300 0.014 0.000 0.955 826 R CA -0.834 55.266 56.100 0.000 0.000 0.851 826 R CB 1.856 32.142 30.300 -0.023 0.000 1.161 826 R HN 0.875 nan 8.270 nan 0.000 0.446 827 A N 3.562 126.396 122.820 0.023 0.000 2.279 827 A HA 0.424 4.757 4.320 0.022 0.000 0.306 827 A C 0.078 177.635 177.584 -0.044 0.000 1.300 827 A CA -0.593 51.461 52.037 0.029 0.000 0.925 827 A CB 0.513 19.581 19.000 0.113 0.000 1.152 827 A HN 0.424 nan 8.150 nan 0.000 0.544 828 V N 3.847 123.734 119.914 -0.046 0.000 2.383 828 V HA 0.310 4.444 4.120 0.022 0.000 0.275 828 V C -0.393 175.582 176.094 -0.199 0.000 1.036 828 V CA -0.425 61.779 62.300 -0.160 0.000 0.889 828 V CB 0.747 32.479 31.823 -0.152 0.000 0.985 828 V HN 0.675 nan 8.190 nan 0.000 0.459 829 L N 6.025 127.060 121.223 -0.314 0.000 2.265 829 L HA 0.474 4.828 4.340 0.022 0.000 0.289 829 L C -0.568 175.998 176.870 -0.507 0.000 1.033 829 L CA -0.015 54.641 54.840 -0.307 0.000 0.814 829 L CB 0.581 42.551 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 4.931 4.550 0.022 0.000 0.337 830 Y C 0.499 175.979 175.900 -0.700 0.000 1.023 830 Y CA -0.394 57.277 58.100 -0.715 0.000 1.143 830 Y CB 1.226 39.138 38.460 -0.914 0.000 1.183 830 Y HN 0.537 nan 8.280 nan 0.000 0.485 831 N N 2.937 121.374 118.700 -0.438 0.000 2.626 831 N HA 0.162 4.915 4.740 0.022 0.000 0.242 831 N C -1.385 173.923 175.510 -0.337 0.000 1.005 831 N CA -0.458 52.441 53.050 -0.250 0.000 0.905 831 N CB 0.093 38.515 38.487 -0.108 0.000 1.128 831 N HN 0.550 nan 8.380 nan 0.000 0.512 832 Y N 1.494 121.772 120.300 -0.037 0.000 2.683 832 Y HA 0.337 4.899 4.550 0.021 0.000 0.297 832 Y C 0.664 176.569 175.900 0.009 0.000 1.147 832 Y CA -0.716 57.380 58.100 -0.007 0.000 1.274 832 Y CB 0.315 38.770 38.460 -0.008 0.000 1.143 832 Y HN 0.184 nan 8.280 nan 0.000 0.527 833 R N 1.689 122.244 120.500 0.093 0.000 2.489 833 R HA -0.017 4.336 4.340 0.022 0.000 0.287 833 R C 0.934 177.278 176.300 0.074 0.000 1.053 833 R CA 0.077 56.218 56.100 0.068 0.000 1.036 833 R CB 1.040 31.351 30.300 0.018 0.000 0.966 833 R HN 0.525 nan 8.270 nan 0.000 0.432 834 Q N 2.668 122.513 119.800 0.076 0.000 1.991 834 Q HA -0.257 4.096 4.340 0.022 0.000 0.213 834 Q C 0.330 176.363 176.000 0.055 0.000 1.022 834 Q CA 2.079 57.922 55.803 0.067 0.000 0.877 834 Q CB -0.337 28.437 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 4.956 4.740 0.022 0.000 0.235 835 N C -1.556 173.984 175.510 0.051 0.000 1.466 835 N CA -0.412 52.666 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 0.516 nan 8.380 nan 0.000 0.525 836 Q N -0.970 118.861 119.800 0.051 0.000 2.766 836 Q HA 0.192 4.545 4.340 0.022 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 3.594 123.821 120.200 0.046 0.000 2.373 837 E HA 0.426 4.789 4.350 0.022 0.000 0.263 837 E C -0.664 175.965 176.600 0.048 0.000 1.073 837 E CA -0.559 55.858 56.400 0.029 0.000 0.894 837 E CB 1.247 30.957 29.700 0.018 0.000 1.008 837 E HN 0.538 nan 8.360 nan 0.000 0.420 838 L N 1.742 122.969 121.223 0.007 0.000 2.317 838 L HA 0.379 4.733 4.340 0.022 0.000 0.281 838 L C 0.021 176.871 176.870 -0.034 0.000 1.024 838 L CA -0.896 53.933 54.840 -0.019 0.000 0.810 838 L CB 1.475 43.465 42.059 -0.114 0.000 1.240 838 L HN 0.545 nan 8.230 nan 0.000 0.427 839 K N 2.861 123.245 120.400 -0.027 0.000 2.316 839 K HA 0.579 4.912 4.320 0.022 0.000 0.267 839 K C -1.360 175.110 176.600 -0.217 0.000 1.025 839 K CA -0.455 55.811 56.287 -0.036 0.000 0.896 839 K CB 1.251 33.818 32.500 0.112 0.000 1.124 839 K HN 0.360 nan 8.250 nan 0.000 0.451 840 V N 4.321 124.099 119.914 -0.227 0.000 2.628 840 V HA 0.452 4.585 4.120 0.022 0.000 0.306 840 V C -0.301 175.617 176.094 -0.292 0.000 1.045 840 V CA -1.011 61.095 62.300 -0.323 0.000 0.905 840 V CB 1.514 33.241 31.823 -0.161 0.000 0.997 840 V HN 0.779 nan 8.190 nan 0.000 0.436 841 R N 3.456 123.723 120.500 -0.388 0.000 2.280 841 R HA 0.641 4.994 4.340 0.022 0.000 0.326 841 R C -1.308 174.917 176.300 -0.124 0.000 1.080 841 R CA -0.170 55.796 56.100 -0.224 0.000 1.002 841 R CB 1.338 31.498 30.300 -0.232 0.000 1.136 841 R HN 0.562 nan 8.270 nan 0.000 0.509 842 V N 3.076 122.955 119.914 -0.058 0.000 2.617 842 V HA 0.419 4.553 4.120 0.022 0.000 0.298 842 V C -0.773 175.352 176.094 0.051 0.000 1.048 842 V CA -0.405 61.904 62.300 0.015 0.000 0.964 842 V CB 1.689 33.540 31.823 0.047 0.000 1.004 842 V HN 0.944 nan 8.190 nan 0.000 0.466 843 E N 4.588 124.829 120.200 0.070 0.000 2.313 843 E HA 0.270 4.633 4.350 0.022 0.000 0.280 843 E C -1.966 174.559 176.600 -0.125 0.000 0.898 843 E CA -0.826 55.581 56.400 0.012 0.000 0.803 843 E CB 1.767 31.462 29.700 -0.009 0.000 1.286 843 E HN 0.619 nan 8.360 nan 0.000 0.401 844 L N 5.821 126.804 121.223 -0.400 0.000 2.325 844 L HA 0.329 4.682 4.340 0.022 0.000 0.284 844 L C -1.129 175.587 176.870 -0.257 0.000 1.089 844 L CA -0.087 54.373 54.840 -0.634 0.000 0.836 844 L CB 0.233 41.455 42.059 -1.395 0.000 1.184 844 L HN 0.594 nan 8.230 nan 0.000 0.444 845 L N 4.836 125.957 121.223 -0.170 0.000 2.483 845 L HA 0.135 4.489 4.340 0.022 0.000 0.275 845 L C 0.252 177.104 176.870 -0.031 0.000 1.220 845 L CA 0.317 55.123 54.840 -0.057 0.000 0.833 845 L CB 0.128 42.167 42.059 -0.033 0.000 1.102 845 L HN 0.723 nan 8.230 nan 0.000 0.490 846 H N 2.598 121.646 119.070 -0.037 0.000 2.683 846 H HA 0.272 4.841 4.556 0.022 0.000 0.339 846 H C -0.580 174.757 175.328 0.015 0.000 1.081 846 H CA -0.079 55.963 56.048 -0.010 0.000 1.432 846 H CB 0.486 30.252 29.762 0.007 0.000 1.462 846 H HN 0.515 nan 8.280 nan 0.000 0.557 847 N N 5.918 124.243 118.700 -0.625 0.000 2.504 847 N HA 0.196 4.949 4.740 0.022 0.000 0.280 847 N C -2.095 173.130 175.510 -0.476 0.000 1.052 847 N CA -2.422 50.401 53.050 -0.377 0.000 0.887 847 N CB 1.825 40.343 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 0.990 64.032 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 -2.096 120.667 122.820 -0.096 0.000 2.291 849 A HA 0.245 4.578 4.320 0.022 0.000 0.220 849 A C 0.309 177.627 177.584 -0.444 0.000 1.262 849 A CA 0.125 52.025 52.037 -0.229 0.000 0.867 849 A CB -0.995 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 4.937 4.527 0.023 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 40.447 39.000 -0.110 0.000 1.307 850 F HN -0.138 nan 8.300 nan 0.000 0.450 851 C N 3.462 122.861 119.300 0.166 0.000 2.206 851 C HA 0.774 5.247 4.460 0.022 0.000 0.324 851 C C -0.410 174.626 174.990 0.075 0.000 1.120 851 C CA -0.327 58.743 59.018 0.086 0.000 1.546 851 C CB -1.849 25.923 27.740 0.053 0.000 2.023 851 C HN 0.710 nan 8.230 nan 0.000 0.448 852 S N 4.707 120.437 115.700 0.050 0.000 2.634 852 S HA 0.538 5.021 4.470 0.022 0.000 0.296 852 S C 0.352 174.941 174.600 -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 64.332 63.200 -0.014 0.000 1.111 852 S HN 0.605 nan 8.310 nan 0.000 0.493 853 L N 0.488 121.638 121.223 -0.122 0.000 2.740 853 L HA 0.084 4.438 4.340 0.022 0.000 0.242 853 L C 1.072 177.874 176.870 -0.115 0.000 1.175 853 L CA 0.556 55.258 54.840 -0.231 0.000 0.859 853 L CB -1.098 40.572 42.059 -0.648 0.000 0.992 853 L HN 0.798 nan 8.230 nan 0.000 0.454 854 A N -0.021 122.809 122.820 0.017 0.000 2.271 854 A HA 0.573 4.907 4.320 0.022 0.000 0.317 854 A C 0.308 178.042 177.584 0.249 0.000 1.245 854 A CA -0.366 51.747 52.037 0.126 0.000 0.857 854 A CB 0.573 19.661 19.000 0.146 0.000 1.175 854 A HN 0.195 nan 8.150 nan 0.000 0.512 855 T N -1.147 113.468 114.554 0.102 0.000 2.949 855 T HA 0.473 4.836 4.350 0.022 0.000 0.287 855 T C 1.410 175.875 174.700 -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 69.718 68.868 -0.039 0.000 1.135 855 T HN 1.085 nan 8.240 nan 0.000 0.532 856 T N -0.446 113.740 114.554 -0.613 0.000 2.760 856 T HA -0.167 4.196 4.350 0.022 0.000 0.269 856 T C 1.390 175.951 174.700 -0.231 0.000 1.047 856 T CA 1.329 63.122 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 0.082 120.393 120.400 -0.148 0.000 2.266 857 K HA 0.225 4.558 4.320 0.022 0.000 0.209 857 K C 1.360 177.935 176.600 -0.042 0.000 1.065 857 K CA -0.319 55.924 56.287 -0.074 0.000 0.946 857 K CB 0.267 32.737 32.500 -0.051 0.000 1.069 857 K HN 0.165 nan 8.250 nan 0.000 0.472 858 R N 2.652 123.134 120.500 -0.030 0.000 2.389 858 R HA 0.122 4.476 4.340 0.022 0.000 0.295 858 R C -0.493 175.823 176.300 0.027 0.000 1.075 858 R CA -0.023 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 0.098 nan 8.270 nan 0.000 0.452 859 R N 1.578 122.108 120.500 0.050 0.000 2.546 859 R HA 0.156 4.510 4.340 0.022 0.000 0.266 859 R C -0.446 175.950 176.300 0.160 0.000 1.086 859 R CA -0.716 55.434 56.100 0.083 0.000 1.160 859 R CB 0.498 30.834 30.300 0.059 0.000 1.138 859 R HN 0.520 nan 8.270 nan 0.000 0.567 860 H N 1.636 120.728 119.070 0.037 0.000 2.725 860 H HA 0.150 4.720 4.556 0.023 0.000 0.283 860 H C -1.185 174.212 175.328 0.115 0.000 1.110 860 H CA -0.533 55.559 56.048 0.074 0.000 1.289 860 H CB 0.307 30.121 29.762 0.086 0.000 1.400 860 H HN 0.434 nan 8.280 nan 0.000 0.493 861 Q N 2.982 122.774 119.800 -0.013 0.000 2.387 861 Q HA 0.520 4.874 4.340 0.022 0.000 0.273 861 Q C -0.990 174.950 176.000 -0.100 0.000 1.089 861 Q CA -1.383 54.375 55.803 -0.075 0.000 0.824 861 Q CB 2.641 31.372 28.738 -0.013 0.000 1.367 861 Q HN 0.421 nan 8.270 nan 0.000 0.443 862 Q N 0.217 119.948 119.800 -0.114 0.000 2.333 862 Q HA 0.631 4.984 4.340 0.022 0.000 0.266 862 Q C -1.001 174.965 176.000 -0.057 0.000 1.053 862 Q CA -0.564 55.190 55.803 -0.083 0.000 0.890 862 Q CB 2.151 30.815 28.738 -0.124 0.000 1.337 862 Q HN 0.628 nan 8.270 nan 0.000 0.474 863 T N 0.826 115.357 114.554 -0.038 0.000 2.847 863 T HA 0.630 4.994 4.350 0.022 0.000 0.291 863 T C -1.047 173.633 174.700 -0.033 0.000 0.998 863 T CA -0.586 61.496 62.100 -0.030 0.000 0.967 863 T CB 0.605 69.492 68.868 0.031 0.000 0.954 863 T HN 0.422 nan 8.240 nan 0.000 0.441 864 V N 1.196 121.077 119.914 -0.055 0.000 3.074 864 V HA 0.839 4.973 4.120 0.022 0.000 0.314 864 V C -0.154 175.913 176.094 -0.046 0.000 1.117 864 V CA -0.935 61.334 62.300 -0.052 0.000 1.014 864 V CB 2.159 33.939 31.823 -0.072 0.000 1.057 864 V HN 0.681 nan 8.190 nan 0.000 0.438 865 T N 2.788 117.318 114.554 -0.039 0.000 2.786 865 T HA 0.699 5.063 4.350 0.022 0.000 0.283 865 T C -0.477 174.195 174.700 -0.046 0.000 0.992 865 T CA -0.067 62.015 62.100 -0.031 0.000 0.954 865 T CB 0.638 69.498 68.868 -0.013 0.000 0.934 865 T HN 0.576 nan 8.240 nan 0.000 0.440 866 I N 5.844 126.384 120.570 -0.049 0.000 2.354 866 I HA 0.370 4.553 4.170 0.022 0.000 0.292 866 I C -2.203 173.882 176.117 -0.053 0.000 0.989 866 I CA -2.682 58.578 61.300 -0.067 0.000 1.188 866 I CB 1.514 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 -2.542 174.729 177.300 -0.047 0.000 1.238 867 P CA -0.846 62.230 63.100 -0.039 0.000 0.794 867 P CB -0.248 31.430 31.700 -0.037 0.000 0.959 868 P HA 0.184 nan 4.420 nan 0.000 0.278 868 P C -0.798 176.487 177.300 -0.025 0.000 1.258 868 P CA -0.460 62.626 63.100 -0.022 0.000 0.811 868 P CB 0.214 31.920 31.700 0.010 0.000 1.063 869 K N -0.738 119.652 120.400 -0.017 0.000 3.490 869 K HA -0.095 4.239 4.320 0.022 0.000 0.273 869 K C -0.068 176.506 176.600 -0.043 0.000 0.916 869 K CA 0.725 57.024 56.287 0.020 0.000 0.718 869 K CB -2.305 30.245 32.500 0.083 0.000 1.477 869 K HN 0.781 nan 8.250 nan 0.000 0.452 870 S N -2.300 113.298 115.700 -0.171 0.000 2.654 870 S HA 0.514 4.998 4.470 0.022 0.000 0.267 870 S C -1.070 173.362 174.600 -0.280 0.000 1.151 870 S CA -0.646 57.454 58.200 -0.166 0.000 0.873 870 S CB 1.454 64.603 63.200 -0.086 0.000 1.181 870 S HN 0.355 nan 8.310 nan 0.000 0.489 871 S N 0.528 116.065 115.700 -0.273 0.000 2.482 871 S HA 0.778 5.262 4.470 0.022 0.000 0.303 871 S C -1.214 173.191 174.600 -0.325 0.000 1.091 871 S CA -0.722 57.194 58.200 -0.474 0.000 1.057 871 S CB 1.357 64.163 63.200 -0.655 0.000 1.031 871 S HN 0.964 nan 8.310 nan 0.000 0.485 872 L N 2.123 123.151 121.223 -0.325 0.000 2.307 872 L HA 0.649 5.002 4.340 0.022 0.000 0.284 872 L C -0.056 176.675 176.870 -0.232 0.000 1.023 872 L CA -0.131 54.576 54.840 -0.222 0.000 0.810 872 L CB 1.711 43.674 42.059 -0.160 0.000 1.231 872 L HN 0.826 nan 8.230 nan 0.000 0.423 873 S N 3.064 118.655 115.700 -0.183 0.000 2.525 873 S HA 0.703 5.187 4.470 0.022 0.000 0.278 873 S C -0.800 173.704 174.600 -0.159 0.000 1.234 873 S CA -0.474 57.629 58.200 -0.162 0.000 1.058 873 S CB 0.784 63.908 63.200 -0.126 0.000 0.983 873 S HN 0.427 nan 8.310 nan 0.000 0.495 874 V N 7.601 127.412 119.914 -0.172 0.000 2.357 874 V HA 0.344 4.478 4.120 0.022 0.000 0.281 874 V C -2.455 173.449 176.094 -0.318 0.000 1.015 874 V CA -1.899 60.246 62.300 -0.259 0.000 0.827 874 V CB 1.364 33.018 31.823 -0.282 0.000 1.018 874 V HN 0.671 nan 8.190 nan 0.000 0.432 875 P HA 0.240 nan 4.420 nan 0.000 0.268 875 P C -1.303 175.779 177.300 -0.364 0.000 1.204 875 P CA 0.179 63.151 63.100 -0.213 0.000 0.768 875 P CB 0.189 31.809 31.700 -0.133 0.000 0.842 876 Y N 1.350 121.650 120.300 -0.000 0.000 2.329 876 Y HA 0.350 4.913 4.550 0.022 0.000 0.328 876 Y C 0.077 175.983 175.900 0.011 0.000 0.992 876 Y CA -1.134 56.983 58.100 0.029 0.000 1.151 876 Y CB 1.662 40.124 38.460 0.002 0.000 1.150 876 Y HN 0.136 nan 8.280 nan 0.000 0.450 877 V N 5.451 125.470 119.914 0.175 0.000 2.481 877 V HA 0.857 4.990 4.120 0.022 0.000 0.286 877 V C -0.371 175.774 176.094 0.086 0.000 1.042 877 V CA -0.362 61.996 62.300 0.097 0.000 0.928 877 V CB 0.718 32.579 31.823 0.063 0.000 0.986 877 V HN 0.701 nan 8.190 nan 0.000 0.462 878 I N 3.002 123.612 120.570 0.068 0.000 3.354 878 I HA 0.895 5.078 4.170 0.022 0.000 0.316 878 I C -1.333 174.852 176.117 0.113 0.000 1.182 878 I CA -1.254 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 4.558 4.120 0.022 0.000 0.298 879 V C -2.603 173.589 176.094 0.163 0.000 1.047 879 V CA -1.344 61.036 62.300 0.133 0.000 0.880 879 V CB 1.869 33.733 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 0.080 63.082 63.100 -0.163 0.000 0.771 880 P CB 0.940 32.590 31.700 -0.082 0.000 0.864 881 L N 1.540 122.558 121.223 -0.342 0.000 2.749 881 L HA 0.239 4.592 4.340 0.022 0.000 0.242 881 L C 0.579 177.336 176.870 -0.189 0.000 1.103 881 L CA 0.450 55.169 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 0.532 120.781 120.400 -0.252 0.000 2.468 882 K HA 0.399 4.732 4.320 0.022 0.000 0.252 882 K C -0.121 176.377 176.600 -0.170 0.000 0.932 882 K CA -0.531 55.650 56.287 -0.178 0.000 0.794 882 K CB 2.111 34.515 32.500 -0.160 0.000 1.241 882 K HN -0.104 nan 8.250 nan 0.000 0.428 883 T N -0.629 113.856 114.554 -0.114 0.000 2.589 883 T HA 0.338 4.701 4.350 0.022 0.000 0.342 883 T C 0.978 175.623 174.700 -0.092 0.000 1.044 883 T CA 0.405 62.449 62.100 -0.094 0.000 1.020 883 T CB 0.062 68.891 68.868 -0.065 0.000 1.070 883 T HN 0.968 nan 8.240 nan 0.000 0.524 884 G N -0.150 108.606 108.800 -0.073 0.000 2.601 884 G HA2 -0.103 3.871 3.960 0.022 0.000 0.252 884 G HA3 -0.103 3.871 3.960 0.022 0.000 0.252 884 G C -0.647 174.211 174.900 -0.069 0.000 1.294 884 G CA -0.097 44.965 45.100 -0.063 0.000 0.912 884 G HN 1.132 nan 8.290 nan 0.000 0.574 885 L N 1.466 122.659 121.223 -0.051 0.000 2.295 885 L HA 0.482 4.835 4.340 0.022 0.000 0.288 885 L C 0.454 177.313 176.870 -0.019 0.000 1.079 885 L CA -0.136 54.684 54.840 -0.034 0.000 0.830 885 L CB 0.825 42.871 42.059 -0.021 0.000 1.200 885 L HN 0.581 nan 8.230 nan 0.000 0.438 886 Q N 3.353 123.155 119.800 0.003 0.000 2.241 886 Q HA 0.441 4.794 4.340 0.022 0.000 0.262 886 Q C -0.618 175.513 176.000 0.218 0.000 1.014 886 Q CA -0.481 55.366 55.803 0.073 0.000 0.885 886 Q CB 2.175 30.858 28.738 -0.092 0.000 1.311 886 Q HN 0.624 nan 8.270 nan 0.000 0.461 887 E N 0.276 120.663 120.200 0.312 0.000 2.244 887 E HA 0.428 4.791 4.350 0.022 0.000 0.260 887 E C -1.286 175.339 176.600 0.041 0.000 0.884 887 E CA -0.585 55.911 56.400 0.160 0.000 0.777 887 E CB 1.307 31.059 29.700 0.088 0.000 1.197 887 E HN 0.248 nan 8.360 nan 0.000 0.416 888 V N 3.224 123.068 119.914 -0.116 0.000 2.567 888 V HA 0.415 4.548 4.120 0.022 0.000 0.289 888 V C 0.042 176.049 176.094 -0.144 0.000 1.049 888 V CA -0.471 61.662 62.300 -0.279 0.000 0.969 888 V CB 1.187 32.816 31.823 -0.322 0.000 0.995 888 V HN 0.822 nan 8.190 nan 0.000 0.471 889 E N 2.957 123.063 120.200 -0.156 0.000 2.278 889 E HA 0.633 4.996 4.350 0.022 0.000 0.272 889 E C -1.675 174.857 176.600 -0.114 0.000 0.890 889 E CA -0.568 55.779 56.400 -0.088 0.000 0.770 889 E CB 2.187 31.861 29.700 -0.044 0.000 1.212 889 E HN 0.577 nan 8.360 nan 0.000 0.415 890 V N 1.994 121.867 119.914 -0.069 0.000 2.715 890 V HA 0.640 4.773 4.120 0.022 0.000 0.310 890 V C -0.371 175.725 176.094 0.003 0.000 1.054 890 V CA -0.964 61.303 62.300 -0.055 0.000 0.928 890 V CB 1.638 33.459 31.823 -0.005 0.000 1.007 890 V HN 0.599 nan 8.190 nan 0.000 0.437 891 K N 1.699 122.106 120.400 0.011 0.000 2.422 891 K HA 0.900 5.233 4.320 0.022 0.000 0.251 891 K C -0.856 175.778 176.600 0.057 0.000 0.933 891 K CA -0.544 55.767 56.287 0.040 0.000 0.798 891 K CB 2.611 35.125 32.500 0.024 0.000 1.238 891 K HN 1.049 nan 8.250 nan 0.000 0.428 892 A N 1.098 123.979 122.820 0.102 0.000 2.539 892 A HA 0.884 5.218 4.320 0.022 0.000 0.296 892 A C -1.753 175.885 177.584 0.089 0.000 1.073 892 A CA -0.683 51.421 52.037 0.112 0.000 0.700 892 A CB 1.915 21.057 19.000 0.237 0.000 1.296 892 A HN 0.682 nan 8.150 nan 0.000 0.405 893 A N 0.539 123.302 122.820 -0.095 0.000 2.449 893 A HA 0.735 5.068 4.320 0.022 0.000 0.302 893 A C -0.312 176.995 177.584 -0.462 0.000 1.048 893 A CA -0.178 51.717 52.037 -0.237 0.000 0.708 893 A CB 1.132 19.998 19.000 -0.224 0.000 1.274 893 A HN 2.129 nan 8.150 nan 0.000 0.410 894 V N -0.071 119.519 119.914 -0.540 0.000 2.644 894 V HA 0.536 4.669 4.120 0.022 0.000 0.295 894 V C -0.353 175.524 176.094 -0.362 0.000 1.053 894 V CA -0.723 61.268 62.300 -0.515 0.000 0.987 894 V CB 0.334 31.839 31.823 -0.531 0.000 1.006 894 V HN 0.725 nan 8.190 nan 0.000 0.472 895 Y N 3.766 123.875 120.300 -0.318 0.000 2.304 895 Y HA 0.362 4.925 4.550 0.021 0.000 0.327 895 Y C 1.504 177.113 175.900 -0.485 0.000 1.209 895 Y CA 0.511 58.279 58.100 -0.552 0.000 1.299 895 Y CB 0.620 38.540 38.460 -0.900 0.000 1.249 895 Y HN 0.976 nan 8.280 nan 0.000 0.519 896 H N -1.492 117.631 119.070 0.088 0.000 4.796 896 H HA -0.241 4.327 4.556 0.021 0.000 0.086 896 H C 0.228 175.540 175.328 -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 -0.279 118.894 119.070 0.171 0.000 2.408 897 H HA 0.324 4.892 4.556 0.020 0.000 0.345 897 H C 0.179 175.653 175.328 0.242 0.000 1.547 897 H CA 0.187 56.346 56.048 0.184 0.000 1.447 897 H CB 0.346 30.137 29.762 0.049 0.000 1.686 897 H HN 0.024 nan 8.280 nan 0.000 0.625 898 F N 0.773 120.813 119.950 0.150 0.000 2.577 898 F HA 0.322 4.864 4.527 0.026 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 0.986 121.612 120.570 0.094 0.000 2.460 899 I HA 0.661 4.844 4.170 0.022 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 2.791 118.568 115.700 0.127 0.000 2.537 900 S HA 0.602 5.085 4.470 0.022 0.000 0.271 900 S C -1.491 173.281 174.600 0.286 0.000 1.148 900 S CA -0.826 57.482 58.200 0.179 0.000 0.868 900 S CB 2.887 66.140 63.200 0.088 0.000 1.115 900 S HN 0.652 nan 8.310 nan 0.000 0.461 901 D N -0.285 120.315 120.400 0.333 0.000 2.523 901 D HA 0.829 5.482 4.640 0.022 0.000 0.236 901 D C -0.515 175.870 176.300 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 0.524 4.497 3.960 0.022 0.000 0.293 902 G HA3 0.524 4.497 3.960 0.022 0.000 0.293 902 G C -1.490 173.467 174.900 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 0.797 120.766 119.914 0.090 0.000 2.581 903 V HA 0.699 4.832 4.120 0.022 0.000 0.303 903 V C 0.215 176.374 176.094 0.109 0.000 1.041 903 V CA -1.146 61.238 62.300 0.141 0.000 0.907 903 V CB 1.926 33.810 31.823 0.102 0.000 0.994 903 V HN 0.773 nan 8.190 nan 0.000 0.442 904 R N 2.840 123.449 120.500 0.181 0.000 2.363 904 R HA 0.423 4.776 4.340 0.022 0.000 0.297 904 R C -0.500 175.904 176.300 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 0.064 0.000 2.123 905 K HA 0.450 4.783 4.320 0.022 0.000 0.248 905 K C -0.647 175.968 176.600 0.024 0.000 0.969 905 K CA -0.672 55.629 56.287 0.022 0.000 0.882 905 K CB 2.063 34.501 32.500 -0.104 0.000 1.080 905 K HN 0.327 nan 8.250 nan 0.000 0.441 906 S N 1.646 117.364 115.700 0.032 0.000 2.526 906 S HA 0.537 5.021 4.470 0.022 0.000 0.293 906 S C -0.944 173.663 174.600 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 -0.009 121.226 121.223 0.021 0.000 2.354 907 L HA 0.736 5.090 4.340 0.022 0.000 0.264 907 L C -0.971 175.866 176.870 -0.054 0.000 1.008 907 L CA -1.053 53.772 54.840 -0.025 0.000 0.819 907 L CB 1.516 43.580 42.059 0.008 0.000 1.339 907 L HN 0.352 nan 8.230 nan 0.000 0.420 908 K N 1.908 122.212 120.400 -0.160 0.000 2.349 908 K HA 0.405 4.738 4.320 0.022 0.000 0.288 908 K C -0.805 175.727 176.600 -0.112 0.000 1.058 908 K CA -0.306 55.879 56.287 -0.171 0.000 0.953 908 K CB 1.423 33.736 32.500 -0.311 0.000 0.997 908 K HN 0.454 nan 8.250 nan 0.000 0.477 909 V N 4.524 124.388 119.914 -0.084 0.000 2.439 909 V HA 0.274 4.408 4.120 0.022 0.000 0.282 909 V C -0.165 175.886 176.094 -0.072 0.000 1.039 909 V CA -0.723 61.531 62.300 -0.077 0.000 0.913 909 V CB 1.539 33.296 31.823 -0.111 0.000 0.983 909 V HN 0.419 nan 8.190 nan 0.000 0.460 910 V N 7.401 127.282 119.914 -0.055 0.000 2.656 910 V HA 0.528 4.661 4.120 0.022 0.000 0.307 910 V C -2.235 173.839 176.094 -0.034 0.000 1.051 910 V CA -1.811 60.465 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 0.753 nan 8.190 nan 0.000 0.426 911 P HA 0.325 nan 4.420 nan 0.000 0.276 911 P C -1.108 176.182 177.300 -0.016 0.000 1.244 911 P CA -0.356 62.728 63.100 -0.026 0.000 0.801 911 P CB 0.940 32.624 31.700 -0.026 0.000 1.006 912 E N 0.000 120.192 120.200 -0.014 0.000 2.725 912 E HA 0.000 4.363 4.350 0.022 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