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 1f02_1_I DATA FIRST_RESID 658 DATA SEQUENCE ASITEIKADK TTAVANGQDA ITYTVKVMKG DKPVSNQEVT FTTTLGKLSN DATA SEQUENCE STEKTDTNGY AKVTLTSTTP GKSLVSARVS DVAVDVKAPE VEFFTTLTID DATA SEQUENCE DGNIEIVGTG VKGKLPTVWL QYGQVNLKAS GGNGKYTWRS ANPAIASVDA DATA SEQUENCE SSGQVTLKEK GTTTISVISS DNQTATYTIA TPNSLIVPNM SKRVTYNDAV DATA SEQUENCE NTcKNFGGKL PSSQNELENV FKAWGAANKY EYYKSSQTII SWVQQTAQDA DATA SEQUENCE KSGVASTYDL VKQNPLNNIK ASESNAYATc VK 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 658 A HA 0.000 nan 4.320 nan 0.000 0.244 658 A C 0.000 177.572 177.584 -0.019 0.000 1.274 658 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 658 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 659 S N 0.681 116.369 115.700 -0.020 0.000 2.582 659 S HA 0.551 5.020 4.470 -0.003 0.000 0.287 659 S C -1.037 173.554 174.600 -0.015 0.000 1.146 659 S CA -0.398 57.791 58.200 -0.018 0.000 0.941 659 S CB 0.586 63.778 63.200 -0.013 0.000 1.115 659 S HN 0.601 nan 8.310 nan 0.000 0.458 660 I N 4.293 124.854 120.570 -0.015 0.000 2.416 660 I HA 0.254 4.423 4.170 -0.003 0.000 0.288 660 I C 1.509 177.632 176.117 0.009 0.000 1.051 660 I CA 0.013 61.311 61.300 -0.003 0.000 1.375 660 I CB 1.588 39.578 38.000 -0.015 0.000 1.407 660 I HN 0.888 nan 8.210 nan 0.000 0.516 661 T N 0.805 115.374 114.554 0.025 0.000 3.004 661 T HA 0.308 4.656 4.350 -0.003 0.000 0.266 661 T C 0.394 175.123 174.700 0.049 0.000 0.986 661 T CA -0.209 61.908 62.100 0.029 0.000 0.902 661 T CB 0.327 69.208 68.868 0.021 0.000 1.118 661 T HN 0.507 nan 8.240 nan 0.000 0.522 662 E N 0.565 120.809 120.200 0.073 0.000 2.278 662 E HA 0.568 4.916 4.350 -0.003 0.000 0.272 662 E C -1.897 174.766 176.600 0.106 0.000 0.890 662 E CA -0.590 55.866 56.400 0.094 0.000 0.770 662 E CB 2.994 32.779 29.700 0.141 0.000 1.212 662 E HN 0.316 nan 8.360 nan 0.000 0.415 663 I N 3.422 124.046 120.570 0.090 0.000 2.540 663 I HA 0.231 4.399 4.170 -0.003 0.000 0.280 663 I C -1.183 174.987 176.117 0.088 0.000 1.083 663 I CA -0.347 61.023 61.300 0.116 0.000 1.080 663 I CB 0.603 38.672 38.000 0.117 0.000 1.205 663 I HN 0.273 nan 8.210 nan 0.000 0.459 664 K N 6.486 126.927 120.400 0.069 0.000 2.267 664 K HA 0.890 5.209 4.320 -0.003 0.000 0.246 664 K C -1.712 174.838 176.600 -0.084 0.000 0.954 664 K CA -0.587 55.696 56.287 -0.006 0.000 0.824 664 K CB 2.253 34.738 32.500 -0.025 0.000 1.167 664 K HN 0.522 nan 8.250 nan 0.000 0.431 665 A N 2.939 125.650 122.820 -0.181 0.000 2.335 665 A HA 0.223 4.541 4.320 -0.003 0.000 0.304 665 A C 0.384 177.821 177.584 -0.244 0.000 1.118 665 A CA -0.617 51.198 52.037 -0.371 0.000 0.757 665 A CB 0.884 19.557 19.000 -0.546 0.000 1.188 665 A HN 0.954 nan 8.150 nan 0.000 0.460 666 D N 2.503 122.774 120.400 -0.214 0.000 2.271 666 D HA -0.164 4.474 4.640 -0.003 0.000 0.207 666 D C 0.405 176.629 176.300 -0.127 0.000 0.983 666 D CA 1.774 55.691 54.000 -0.139 0.000 0.878 666 D CB -0.002 40.736 40.800 -0.105 0.000 0.920 666 D HN 0.738 nan 8.370 nan 0.000 0.479 667 K N -2.555 117.747 120.400 -0.163 0.000 2.615 667 K HA 0.387 4.706 4.320 -0.003 0.000 0.291 667 K C -0.530 175.970 176.600 -0.167 0.000 1.017 667 K CA -0.589 55.619 56.287 -0.132 0.000 0.882 667 K CB 0.753 33.197 32.500 -0.095 0.000 1.522 667 K HN -0.129 nan 8.250 nan 0.000 0.412 668 T N -2.305 112.172 114.554 -0.128 0.000 3.145 668 T HA 0.244 4.592 4.350 -0.003 0.000 0.281 668 T C -0.242 174.388 174.700 -0.115 0.000 1.003 668 T CA -0.209 61.811 62.100 -0.134 0.000 0.901 668 T CB 0.225 69.040 68.868 -0.087 0.000 1.112 668 T HN 0.498 nan 8.240 nan 0.000 0.535 669 T N 1.633 116.127 114.554 -0.101 0.000 2.916 669 T HA 0.800 5.148 4.350 -0.003 0.000 0.305 669 T C -1.381 173.291 174.700 -0.048 0.000 1.119 669 T CA -0.412 61.676 62.100 -0.020 0.000 1.008 669 T CB 1.900 70.800 68.868 0.054 0.000 1.129 669 T HN 0.566 nan 8.240 nan 0.000 0.480 670 A N 1.659 124.484 122.820 0.008 0.000 2.608 670 A HA 0.744 5.063 4.320 -0.003 0.000 0.292 670 A C -1.338 176.453 177.584 0.345 0.000 1.066 670 A CA -0.673 51.442 52.037 0.130 0.000 0.676 670 A CB 0.974 20.038 19.000 0.106 0.000 1.277 670 A HN 0.653 nan 8.150 nan 0.000 0.413 671 V N 1.077 121.172 119.914 0.302 0.000 2.498 671 V HA 0.475 4.593 4.120 -0.003 0.000 0.279 671 V C 1.232 177.469 176.094 0.238 0.000 1.048 671 V CA 0.378 62.832 62.300 0.258 0.000 0.967 671 V CB 1.211 33.125 31.823 0.153 0.000 0.988 671 V HN 1.469 nan 8.190 nan 0.000 0.473 672 A N 3.995 126.916 122.820 0.168 0.000 2.604 672 A HA 0.107 4.426 4.320 -0.003 0.000 0.248 672 A C 1.078 178.639 177.584 -0.039 0.000 1.466 672 A CA 0.009 52.037 52.037 -0.016 0.000 1.222 672 A CB -1.105 17.886 19.000 -0.017 0.000 0.945 672 A HN 0.956 nan 8.150 nan 0.000 0.600 673 N N -0.888 117.809 118.700 -0.006 0.000 2.276 673 N HA 0.241 4.980 4.740 -0.003 0.000 0.212 673 N C 1.028 176.518 175.510 -0.034 0.000 1.127 673 N CA 0.446 53.492 53.050 -0.008 0.000 0.834 673 N CB -0.171 38.329 38.487 0.021 0.000 1.014 673 N HN 0.542 nan 8.380 nan 0.000 0.491 674 G N -0.410 108.341 108.800 -0.082 0.000 2.196 674 G HA2 -0.355 3.603 3.960 -0.003 0.000 0.268 674 G HA3 -0.355 3.603 3.960 -0.003 0.000 0.268 674 G C 0.954 175.828 174.900 -0.043 0.000 0.975 674 G CA 0.907 45.957 45.100 -0.084 0.000 0.648 674 G HN 0.422 nan 8.290 nan 0.000 0.538 675 Q N -0.460 119.333 119.800 -0.012 0.000 2.477 675 Q HA 0.147 4.485 4.340 -0.003 0.000 0.252 675 Q C 0.591 176.614 176.000 0.039 0.000 0.869 675 Q CA 0.520 56.329 55.803 0.010 0.000 0.969 675 Q CB 0.062 28.807 28.738 0.012 0.000 1.144 675 Q HN 0.535 nan 8.270 nan 0.000 0.577 676 D N 1.637 122.078 120.400 0.067 0.000 2.363 676 D HA 0.250 4.888 4.640 -0.003 0.000 0.263 676 D C -0.955 175.444 176.300 0.163 0.000 1.258 676 D CA 0.180 54.245 54.000 0.109 0.000 0.907 676 D CB 0.409 41.294 40.800 0.141 0.000 1.107 676 D HN 0.151 nan 8.370 nan 0.000 0.495 677 A N 4.516 127.409 122.820 0.122 0.000 2.324 677 A HA 0.624 4.943 4.320 -0.003 0.000 0.330 677 A C -0.120 177.535 177.584 0.118 0.000 1.165 677 A CA -0.767 51.357 52.037 0.145 0.000 0.813 677 A CB 0.773 19.826 19.000 0.089 0.000 1.197 677 A HN 0.649 nan 8.150 nan 0.000 0.484 678 I N 1.725 122.390 120.570 0.158 0.000 2.359 678 I HA 0.284 4.452 4.170 -0.003 0.000 0.294 678 I C -0.170 175.996 176.117 0.083 0.000 0.987 678 I CA -0.204 61.128 61.300 0.053 0.000 1.225 678 I CB 2.012 40.020 38.000 0.013 0.000 1.366 678 I HN 0.576 nan 8.210 nan 0.000 0.466 679 T N 5.549 120.088 114.554 -0.024 0.000 2.767 679 T HA 0.433 4.782 4.350 -0.003 0.000 0.284 679 T C -0.743 173.933 174.700 -0.040 0.000 0.973 679 T CA -0.325 61.787 62.100 0.020 0.000 0.996 679 T CB 0.366 69.226 68.868 -0.014 0.000 0.927 679 T HN 0.137 nan 8.240 nan 0.000 0.456 680 Y N 1.703 121.992 120.300 -0.019 0.000 2.330 680 Y HA 0.472 5.021 4.550 -0.003 0.000 0.336 680 Y C 0.913 176.838 175.900 0.042 0.000 1.036 680 Y CA -0.850 57.267 58.100 0.029 0.000 1.125 680 Y CB 1.443 39.955 38.460 0.087 0.000 1.194 680 Y HN 0.525 nan 8.280 nan 0.000 0.469 681 T N 3.781 118.440 114.554 0.174 0.000 2.809 681 T HA 0.579 4.927 4.350 -0.003 0.000 0.284 681 T C -0.567 174.248 174.700 0.192 0.000 0.992 681 T CA -0.796 61.383 62.100 0.132 0.000 0.957 681 T CB 0.614 69.469 68.868 -0.022 0.000 0.942 681 T HN 0.488 nan 8.240 nan 0.000 0.439 682 V N 0.515 120.591 119.914 0.270 0.000 2.815 682 V HA 0.806 4.924 4.120 -0.003 0.000 0.314 682 V C -0.545 175.733 176.094 0.306 0.000 1.064 682 V CA -1.157 61.291 62.300 0.247 0.000 0.952 682 V CB 2.013 33.959 31.823 0.205 0.000 1.020 682 V HN 0.835 nan 8.190 nan 0.000 0.439 683 K N 2.272 122.819 120.400 0.244 0.000 2.426 683 K HA 0.735 5.053 4.320 -0.003 0.000 0.254 683 K C -1.768 174.862 176.600 0.050 0.000 0.936 683 K CA -0.631 55.768 56.287 0.188 0.000 0.801 683 K CB 2.187 34.832 32.500 0.241 0.000 1.139 683 K HN 0.726 nan 8.250 nan 0.000 0.424 684 V N 5.838 125.746 119.914 -0.010 0.000 2.370 684 V HA 0.453 4.571 4.120 -0.003 0.000 0.283 684 V C -0.115 175.948 176.094 -0.050 0.000 1.023 684 V CA -0.657 61.630 62.300 -0.022 0.000 0.857 684 V CB 1.293 33.107 31.823 -0.014 0.000 0.985 684 V HN 0.800 nan 8.190 nan 0.000 0.443 685 M N 3.929 123.507 119.600 -0.037 0.000 2.690 685 M HA 0.582 5.061 4.480 -0.003 0.000 0.302 685 M C -0.566 175.717 176.300 -0.028 0.000 1.234 685 M CA -0.778 54.498 55.300 -0.041 0.000 0.853 685 M CB 2.375 34.953 32.600 -0.035 0.000 1.748 685 M HN 0.521 nan 8.290 nan 0.000 0.469 686 K N 0.867 121.250 120.400 -0.028 0.000 2.752 686 K HA 0.481 4.799 4.320 -0.003 0.000 0.199 686 K C 0.194 176.782 176.600 -0.019 0.000 1.069 686 K CA 0.448 56.722 56.287 -0.021 0.000 1.033 686 K CB 0.347 32.835 32.500 -0.020 0.000 1.229 686 K HN 0.938 nan 8.250 nan 0.000 0.572 687 G N 3.382 112.173 108.800 -0.016 0.000 2.531 687 G HA2 -0.335 3.624 3.960 -0.003 0.000 0.274 687 G HA3 -0.335 3.624 3.960 -0.003 0.000 0.274 687 G C 0.256 175.147 174.900 -0.015 0.000 1.159 687 G CA 0.456 45.548 45.100 -0.013 0.000 0.969 687 G HN 0.600 nan 8.290 nan 0.000 0.554 688 D N 1.425 121.816 120.400 -0.015 0.000 2.289 688 D HA 0.121 4.759 4.640 -0.003 0.000 0.207 688 D C 1.170 177.455 176.300 -0.025 0.000 0.966 688 D CA 0.817 54.807 54.000 -0.017 0.000 0.868 688 D CB 0.023 40.816 40.800 -0.012 0.000 0.943 688 D HN 0.514 nan 8.370 nan 0.000 0.514 689 K N 2.699 123.084 120.400 -0.026 0.000 2.378 689 K HA 0.157 4.475 4.320 -0.003 0.000 0.288 689 K C -2.360 174.213 176.600 -0.045 0.000 1.057 689 K CA -1.221 55.047 56.287 -0.031 0.000 0.971 689 K CB 0.730 33.215 32.500 -0.024 0.000 0.975 689 K HN 0.067 nan 8.250 nan 0.000 0.475 690 P HA 0.053 nan 4.420 nan 0.000 0.281 690 P C -0.414 176.842 177.300 -0.074 0.000 1.252 690 P CA -0.379 62.665 63.100 -0.094 0.000 0.778 690 P CB 1.029 32.644 31.700 -0.142 0.000 0.895 691 V N 3.668 123.542 119.914 -0.067 0.000 2.498 691 V HA 0.248 4.367 4.120 -0.003 0.000 0.279 691 V C 1.051 177.120 176.094 -0.042 0.000 1.048 691 V CA 0.131 62.405 62.300 -0.044 0.000 0.967 691 V CB 0.894 32.697 31.823 -0.033 0.000 0.988 691 V HN 0.751 nan 8.190 nan 0.000 0.473 692 S N 3.412 119.096 115.700 -0.027 0.000 2.621 692 S HA 0.499 4.967 4.470 -0.003 0.000 0.302 692 S C 0.362 174.961 174.600 -0.000 0.000 1.093 692 S CA -0.708 57.483 58.200 -0.014 0.000 1.017 692 S CB 1.394 64.587 63.200 -0.013 0.000 1.077 692 S HN 0.749 nan 8.310 nan 0.000 0.517 693 N N -0.333 118.374 118.700 0.012 0.000 2.713 693 N HA -0.182 4.557 4.740 -0.003 0.000 0.251 693 N C -0.325 175.195 175.510 0.017 0.000 1.117 693 N CA 1.327 54.387 53.050 0.018 0.000 0.770 693 N CB -0.883 37.611 38.487 0.012 0.000 1.137 693 N HN 0.867 nan 8.380 nan 0.000 0.566 694 Q N 1.870 121.679 119.800 0.015 0.000 2.288 694 Q HA 0.251 4.589 4.340 -0.003 0.000 0.258 694 Q C -0.126 175.888 176.000 0.024 0.000 0.957 694 Q CA 0.077 55.887 55.803 0.010 0.000 0.919 694 Q CB 0.726 29.465 28.738 0.000 0.000 1.185 694 Q HN 0.272 nan 8.270 nan 0.000 0.408 695 E N 2.876 123.088 120.200 0.020 0.000 2.259 695 E HA 0.428 4.776 4.350 -0.003 0.000 0.281 695 E C -1.227 175.382 176.600 0.014 0.000 1.027 695 E CA -0.639 55.782 56.400 0.034 0.000 0.838 695 E CB 0.865 30.583 29.700 0.030 0.000 1.066 695 E HN 0.498 nan 8.360 nan 0.000 0.401 696 V N 3.674 123.610 119.914 0.036 0.000 2.628 696 V HA 0.341 4.460 4.120 -0.003 0.000 0.306 696 V C -0.127 175.916 176.094 -0.085 0.000 1.045 696 V CA -0.771 61.480 62.300 -0.082 0.000 0.905 696 V CB 2.078 33.815 31.823 -0.143 0.000 0.997 696 V HN 0.761 nan 8.190 nan 0.000 0.436 697 T N 4.638 119.056 114.554 -0.226 0.000 2.823 697 T HA 0.729 5.077 4.350 -0.003 0.000 0.279 697 T C -0.809 173.692 174.700 -0.332 0.000 0.998 697 T CA -0.059 61.976 62.100 -0.109 0.000 0.994 697 T CB 0.809 69.645 68.868 -0.052 0.000 0.960 697 T HN 0.299 nan 8.240 nan 0.000 0.448 698 F N 1.311 121.242 119.950 -0.032 0.000 2.575 698 F HA 0.772 5.298 4.527 -0.003 0.000 0.330 698 F C 0.797 176.560 175.800 -0.063 0.000 1.056 698 F CA -0.806 57.158 58.000 -0.060 0.000 0.964 698 F CB 2.083 41.033 39.000 -0.084 0.000 1.258 698 F HN 0.573 nan 8.300 nan 0.000 0.484 699 T N -2.152 112.460 114.554 0.098 0.000 3.097 699 T HA 0.551 4.900 4.350 -0.003 0.000 0.332 699 T C -0.978 173.721 174.700 -0.002 0.000 1.269 699 T CA -0.716 61.403 62.100 0.032 0.000 1.076 699 T CB 1.528 70.399 68.868 0.005 0.000 1.209 699 T HN 0.798 nan 8.240 nan 0.000 0.474 700 T N 0.142 114.691 114.554 -0.009 0.000 2.930 700 T HA 0.680 5.029 4.350 -0.003 0.000 0.290 700 T C 1.001 175.702 174.700 0.002 0.000 1.052 700 T CA 0.060 62.151 62.100 -0.015 0.000 1.017 700 T CB 1.660 70.519 68.868 -0.015 0.000 1.137 700 T HN 1.062 nan 8.240 nan 0.000 0.511 701 T N 1.006 115.569 114.554 0.015 0.000 3.092 701 T HA 0.485 4.833 4.350 -0.003 0.000 0.258 701 T C -0.150 174.561 174.700 0.019 0.000 1.031 701 T CA -0.336 61.773 62.100 0.014 0.000 0.925 701 T CB -0.142 68.736 68.868 0.016 0.000 1.036 701 T HN 0.400 nan 8.240 nan 0.000 0.544 702 L N 0.304 121.545 121.223 0.030 0.000 2.705 702 L HA 0.636 4.974 4.340 -0.003 0.000 0.260 702 L C -0.272 176.608 176.870 0.017 0.000 0.921 702 L CA 0.934 55.790 54.840 0.026 0.000 0.948 702 L CB 1.272 43.368 42.059 0.062 0.000 1.427 702 L HN 0.567 nan 8.230 nan 0.000 0.432 703 G N 2.761 111.527 108.800 -0.057 0.000 2.631 703 G HA2 0.050 4.009 3.960 -0.003 0.000 0.504 703 G HA3 0.050 4.009 3.960 -0.003 0.000 0.504 703 G C -1.537 173.321 174.900 -0.069 0.000 1.306 703 G CA -0.696 44.334 45.100 -0.117 0.000 0.897 703 G HN 0.634 nan 8.290 nan 0.000 0.520 704 K N -0.008 120.345 120.400 -0.079 0.000 2.244 704 K HA 0.621 4.939 4.320 -0.003 0.000 0.260 704 K C 0.322 176.901 176.600 -0.034 0.000 0.951 704 K CA -0.623 55.634 56.287 -0.050 0.000 0.826 704 K CB 1.516 33.983 32.500 -0.055 0.000 1.108 704 K HN 0.494 nan 8.250 nan 0.000 0.433 705 L N 1.726 122.928 121.223 -0.036 0.000 2.375 705 L HA 0.128 4.467 4.340 -0.003 0.000 0.271 705 L C 1.794 178.630 176.870 -0.057 0.000 1.107 705 L CA -0.197 54.610 54.840 -0.055 0.000 0.806 705 L CB 1.289 43.311 42.059 -0.062 0.000 1.146 705 L HN 0.761 nan 8.230 nan 0.000 0.447 706 S N 1.520 117.175 115.700 -0.074 0.000 2.368 706 S HA -0.042 4.426 4.470 -0.003 0.000 0.225 706 S C 0.718 175.282 174.600 -0.060 0.000 1.030 706 S CA 0.668 58.831 58.200 -0.062 0.000 0.999 706 S CB -0.126 63.032 63.200 -0.070 0.000 0.844 706 S HN 0.751 nan 8.310 nan 0.000 0.459 707 N N -0.766 117.883 118.700 -0.085 0.000 2.732 707 N HA 0.327 5.065 4.740 -0.003 0.000 0.259 707 N C -0.345 175.149 175.510 -0.026 0.000 1.402 707 N CA 0.304 53.325 53.050 -0.048 0.000 0.829 707 N CB 2.019 40.480 38.487 -0.044 0.000 1.495 707 N HN 0.308 nan 8.380 nan 0.000 0.511 708 S N -2.084 113.641 115.700 0.043 0.000 2.523 708 S HA 0.142 4.611 4.470 -0.003 0.000 0.217 708 S C 0.418 175.149 174.600 0.219 0.000 0.996 708 S CA 0.055 58.326 58.200 0.117 0.000 0.921 708 S CB -0.110 63.132 63.200 0.071 0.000 0.829 708 S HN 0.682 nan 8.310 nan 0.000 0.495 709 T N -1.004 113.659 114.554 0.181 0.000 2.916 709 T HA 0.747 5.096 4.350 -0.003 0.000 0.305 709 T C -1.634 173.179 174.700 0.189 0.000 1.119 709 T CA -0.564 61.661 62.100 0.209 0.000 1.008 709 T CB 2.495 71.427 68.868 0.106 0.000 1.129 709 T HN 0.042 nan 8.240 nan 0.000 0.480 710 E N 0.868 121.217 120.200 0.248 0.000 2.392 710 E HA 0.401 4.750 4.350 -0.003 0.000 0.279 710 E C -1.249 175.445 176.600 0.157 0.000 0.964 710 E CA -0.841 55.669 56.400 0.183 0.000 0.777 710 E CB 2.874 32.696 29.700 0.203 0.000 1.249 710 E HN 0.633 nan 8.360 nan 0.000 0.449 711 K N 1.081 121.545 120.400 0.106 0.000 2.182 711 K HA 0.372 4.691 4.320 -0.003 0.000 0.262 711 K C -0.156 176.496 176.600 0.088 0.000 0.957 711 K CA -0.530 55.806 56.287 0.082 0.000 0.842 711 K CB 1.529 34.061 32.500 0.054 0.000 1.099 711 K HN 0.572 nan 8.250 nan 0.000 0.438 712 T N -0.307 114.295 114.554 0.080 0.000 2.900 712 T HA 0.007 4.356 4.350 -0.003 0.000 0.307 712 T C 0.357 175.091 174.700 0.057 0.000 1.065 712 T CA -0.783 61.364 62.100 0.080 0.000 1.105 712 T CB 0.451 69.346 68.868 0.045 0.000 0.979 712 T HN 0.592 nan 8.240 nan 0.000 0.544 713 D N 0.476 120.918 120.400 0.069 0.000 2.440 713 D HA 0.120 4.758 4.640 -0.003 0.000 0.269 713 D C 1.548 177.857 176.300 0.014 0.000 1.249 713 D CA -0.174 53.858 54.000 0.053 0.000 1.055 713 D CB -0.494 40.358 40.800 0.088 0.000 1.104 713 D HN 0.583 nan 8.370 nan 0.000 0.561 714 T N -3.441 111.120 114.554 0.010 0.000 3.098 714 T HA -0.066 4.283 4.350 -0.003 0.000 0.266 714 T C 0.822 175.493 174.700 -0.049 0.000 1.145 714 T CA 0.746 62.838 62.100 -0.013 0.000 1.092 714 T CB -0.808 68.059 68.868 -0.002 0.000 0.908 714 T HN 0.492 nan 8.240 nan 0.000 0.526 715 N N 0.702 119.357 118.700 -0.075 0.000 2.236 715 N HA 0.359 5.097 4.740 -0.003 0.000 0.196 715 N C 1.048 176.306 175.510 -0.421 0.000 1.114 715 N CA 0.005 52.940 53.050 -0.193 0.000 0.859 715 N CB 0.447 38.861 38.487 -0.121 0.000 0.982 715 N HN 0.523 nan 8.380 nan 0.000 0.493 716 G N 0.896 109.536 108.800 -0.267 0.000 2.149 716 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.235 716 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.235 716 G C -0.469 174.280 174.900 -0.253 0.000 1.018 716 G CA -0.164 44.784 45.100 -0.253 0.000 0.728 716 G HN 0.387 nan 8.290 nan 0.000 0.508 717 Y N -0.284 120.043 120.300 0.043 0.000 2.457 717 Y HA 0.629 5.177 4.550 -0.003 0.000 0.333 717 Y C 0.511 176.457 175.900 0.077 0.000 1.119 717 Y CA -0.510 57.625 58.100 0.058 0.000 1.143 717 Y CB 2.308 40.796 38.460 0.047 0.000 1.230 717 Y HN 0.612 nan 8.280 nan 0.000 0.469 718 A N 3.302 126.309 122.820 0.313 0.000 2.497 718 A HA 0.507 4.825 4.320 -0.003 0.000 0.280 718 A C -1.255 176.465 177.584 0.226 0.000 1.065 718 A CA -0.989 51.198 52.037 0.249 0.000 0.781 718 A CB 0.842 20.025 19.000 0.305 0.000 1.289 718 A HN 0.759 nan 8.150 nan 0.000 0.415 719 K N 0.478 120.940 120.400 0.102 0.000 2.106 719 K HA 0.816 5.135 4.320 -0.003 0.000 0.246 719 K C -0.857 175.665 176.600 -0.130 0.000 0.987 719 K CA -0.768 55.533 56.287 0.024 0.000 0.904 719 K CB 2.256 34.759 32.500 0.006 0.000 1.071 719 K HN 0.557 nan 8.250 nan 0.000 0.453 720 V N 0.255 120.062 119.914 -0.178 0.000 3.225 720 V HA 0.440 4.558 4.120 -0.003 0.000 0.293 720 V C -1.556 174.472 176.094 -0.111 0.000 1.405 720 V CA -0.429 61.671 62.300 -0.333 0.000 1.038 720 V CB 2.492 33.743 31.823 -0.953 0.000 1.123 720 V HN 1.033 nan 8.190 nan 0.000 0.447 721 T N 2.576 117.076 114.554 -0.090 0.000 2.930 721 T HA 0.878 5.227 4.350 -0.003 0.000 0.290 721 T C -1.151 173.581 174.700 0.052 0.000 1.052 721 T CA -0.719 61.401 62.100 0.032 0.000 1.017 721 T CB 1.877 70.758 68.868 0.021 0.000 1.137 721 T HN 0.989 nan 8.240 nan 0.000 0.511 722 L N 1.108 122.427 121.223 0.159 0.000 2.434 722 L HA 0.843 5.182 4.340 -0.003 0.000 0.260 722 L C -0.741 176.265 176.870 0.227 0.000 0.983 722 L CA 0.001 54.953 54.840 0.186 0.000 0.820 722 L CB 2.423 44.673 42.059 0.318 0.000 1.361 722 L HN 1.251 nan 8.230 nan 0.000 0.410 723 T N -0.226 114.374 114.554 0.076 0.000 2.816 723 T HA 0.802 5.150 4.350 -0.003 0.000 0.299 723 T C -0.969 173.459 174.700 -0.453 0.000 1.230 723 T CA -0.823 61.216 62.100 -0.101 0.000 1.007 723 T CB 1.559 70.387 68.868 -0.066 0.000 1.289 723 T HN 0.656 nan 8.240 nan 0.000 0.508 724 S N -0.674 114.565 115.700 -0.769 0.000 2.537 724 S HA 0.596 5.065 4.470 -0.003 0.000 0.270 724 S C 0.591 174.927 174.600 -0.440 0.000 1.142 724 S CA -0.038 57.735 58.200 -0.712 0.000 0.870 724 S CB 1.567 64.044 63.200 -1.206 0.000 1.112 724 S HN 1.140 nan 8.310 nan 0.000 0.466 725 T N -0.455 113.943 114.554 -0.261 0.000 3.022 725 T HA 0.246 4.594 4.350 -0.003 0.000 0.250 725 T C 0.797 175.424 174.700 -0.122 0.000 1.060 725 T CA 0.640 62.646 62.100 -0.156 0.000 1.013 725 T CB -0.341 68.466 68.868 -0.100 0.000 0.982 725 T HN 0.790 nan 8.240 nan 0.000 0.508 726 T N 0.777 115.244 114.554 -0.144 0.000 2.912 726 T HA 0.662 5.010 4.350 -0.003 0.000 0.288 726 T C -3.093 171.554 174.700 -0.089 0.000 1.030 726 T CA -2.225 59.822 62.100 -0.087 0.000 1.020 726 T CB 2.462 71.292 68.868 -0.063 0.000 1.056 726 T HN -0.094 nan 8.240 nan 0.000 0.480 727 P HA 0.632 nan 4.420 nan 0.000 0.277 727 P C 0.458 177.723 177.300 -0.060 0.000 1.276 727 P CA 0.210 63.282 63.100 -0.046 0.000 0.788 727 P CB 0.542 32.216 31.700 -0.044 0.000 1.114 728 G N -0.462 108.256 108.800 -0.137 0.000 2.334 728 G HA2 0.017 3.976 3.960 -0.003 0.000 0.315 728 G HA3 0.017 3.976 3.960 -0.003 0.000 0.315 728 G C -1.678 173.172 174.900 -0.082 0.000 1.284 728 G CA -0.814 44.229 45.100 -0.095 0.000 0.985 728 G HN 0.508 nan 8.290 nan 0.000 0.504 729 K N 0.352 120.731 120.400 -0.033 0.000 2.263 729 K HA 0.586 4.904 4.320 -0.003 0.000 0.272 729 K C -0.347 176.282 176.600 0.049 0.000 1.033 729 K CA -0.391 55.886 56.287 -0.017 0.000 0.884 729 K CB 1.789 34.279 32.500 -0.017 0.000 1.107 729 K HN 0.465 nan 8.250 nan 0.000 0.460 730 S N 4.059 119.815 115.700 0.093 0.000 2.438 730 S HA 0.303 4.771 4.470 -0.003 0.000 0.293 730 S C -0.504 174.158 174.600 0.105 0.000 1.141 730 S CA -0.787 57.501 58.200 0.146 0.000 1.080 730 S CB 0.268 63.658 63.200 0.317 0.000 0.978 730 S HN 0.550 nan 8.310 nan 0.000 0.479 731 L N 7.287 128.555 121.223 0.074 0.000 2.321 731 L HA 0.519 4.857 4.340 -0.003 0.000 0.272 731 L C -0.689 176.205 176.870 0.039 0.000 1.050 731 L CA -0.540 54.338 54.840 0.063 0.000 0.893 731 L CB 0.748 42.832 42.059 0.041 0.000 1.272 731 L HN 0.456 nan 8.230 nan 0.000 0.435 732 V N 2.739 122.673 119.914 0.033 0.000 2.953 732 V HA 0.405 4.523 4.120 -0.003 0.000 0.304 732 V C 0.326 176.402 176.094 -0.030 0.000 1.073 732 V CA -0.137 62.106 62.300 -0.094 0.000 1.064 732 V CB 1.699 33.205 31.823 -0.529 0.000 1.047 732 V HN 0.794 nan 8.190 nan 0.000 0.478 733 S N 2.645 118.319 115.700 -0.044 0.000 2.649 733 S HA 0.762 5.231 4.470 -0.003 0.000 0.274 733 S C -0.705 173.837 174.600 -0.097 0.000 1.176 733 S CA -0.019 58.160 58.200 -0.035 0.000 0.988 733 S CB 1.394 64.577 63.200 -0.028 0.000 1.071 733 S HN 1.277 nan 8.310 nan 0.000 0.478 734 A N 3.674 126.394 122.820 -0.167 0.000 2.281 734 A HA 0.963 5.281 4.320 -0.003 0.000 0.329 734 A C -0.026 177.378 177.584 -0.300 0.000 1.122 734 A CA -0.874 50.897 52.037 -0.443 0.000 0.850 734 A CB 1.216 19.855 19.000 -0.603 0.000 1.207 734 A HN 0.976 nan 8.150 nan 0.000 0.495 735 R N 0.674 120.964 120.500 -0.350 0.000 2.604 735 R HA 0.470 4.809 4.340 -0.003 0.000 0.270 735 R C -2.089 174.103 176.300 -0.181 0.000 1.052 735 R CA -0.555 55.426 56.100 -0.198 0.000 0.902 735 R CB 1.803 32.021 30.300 -0.136 0.000 1.233 735 R HN 0.528 nan 8.270 nan 0.000 0.455 736 V N 4.015 123.860 119.914 -0.115 0.000 2.439 736 V HA 0.018 4.136 4.120 -0.003 0.000 0.271 736 V C 1.348 177.404 176.094 -0.064 0.000 1.040 736 V CA 0.411 62.662 62.300 -0.083 0.000 1.002 736 V CB 1.244 33.034 31.823 -0.054 0.000 1.000 736 V HN 0.974 nan 8.190 nan 0.000 0.477 737 S N 4.166 119.834 115.700 -0.054 0.000 2.427 737 S HA -0.294 4.174 4.470 -0.003 0.000 0.261 737 S C 1.752 176.336 174.600 -0.028 0.000 1.091 737 S CA 2.348 60.527 58.200 -0.035 0.000 1.251 737 S CB -0.391 62.799 63.200 -0.017 0.000 1.160 737 S HN 1.097 nan 8.310 nan 0.000 0.436 738 D N 1.272 121.659 120.400 -0.022 0.000 2.403 738 D HA -0.023 4.615 4.640 -0.003 0.000 0.227 738 D C 0.305 176.593 176.300 -0.020 0.000 0.995 738 D CA 0.322 54.311 54.000 -0.018 0.000 0.928 738 D CB -0.344 40.448 40.800 -0.014 0.000 0.887 738 D HN 0.235 nan 8.370 nan 0.000 0.529 739 V N -0.021 119.877 119.914 -0.026 0.000 2.919 739 V HA 0.548 4.666 4.120 -0.003 0.000 0.316 739 V C 1.274 177.351 176.094 -0.028 0.000 1.077 739 V CA -0.338 61.947 62.300 -0.026 0.000 0.977 739 V CB 1.617 33.423 31.823 -0.028 0.000 1.039 739 V HN 0.112 nan 8.190 nan 0.000 0.441 740 A N 2.759 125.565 122.820 -0.023 0.000 1.840 740 A HA 0.115 4.433 4.320 -0.003 0.000 0.214 740 A C 0.914 178.482 177.584 -0.026 0.000 1.198 740 A CA 0.948 52.972 52.037 -0.022 0.000 0.608 740 A CB -0.291 18.699 19.000 -0.017 0.000 0.839 740 A HN 0.599 nan 8.150 nan 0.000 0.443 741 V N 2.635 122.535 119.914 -0.025 0.000 2.614 741 V HA 0.266 4.385 4.120 -0.003 0.000 0.291 741 V C -0.099 175.974 176.094 -0.035 0.000 1.049 741 V CA -0.365 61.919 62.300 -0.026 0.000 1.038 741 V CB 0.856 32.668 31.823 -0.020 0.000 0.980 741 V HN 0.726 nan 8.190 nan 0.000 0.481 742 D N 3.800 124.178 120.400 -0.038 0.000 2.549 742 D HA 0.578 5.217 4.640 -0.003 0.000 0.270 742 D C -0.686 175.590 176.300 -0.039 0.000 1.181 742 D CA -0.692 53.277 54.000 -0.052 0.000 1.070 742 D CB 1.746 42.509 40.800 -0.060 0.000 1.154 742 D HN 0.230 nan 8.370 nan 0.000 0.602 743 V N -0.256 119.631 119.914 -0.045 0.000 2.577 743 V HA 0.316 4.435 4.120 -0.003 0.000 0.303 743 V C -0.457 175.632 176.094 -0.008 0.000 1.042 743 V CA -0.977 61.311 62.300 -0.021 0.000 0.872 743 V CB 1.655 33.468 31.823 -0.016 0.000 0.998 743 V HN 0.393 nan 8.190 nan 0.000 0.423 744 K N 3.146 123.552 120.400 0.011 0.000 2.234 744 K HA 0.730 5.049 4.320 -0.003 0.000 0.282 744 K C 0.234 176.872 176.600 0.064 0.000 1.039 744 K CA 0.163 56.468 56.287 0.029 0.000 0.928 744 K CB 1.407 33.923 32.500 0.026 0.000 1.039 744 K HN 0.891 nan 8.250 nan 0.000 0.470 745 A N 4.528 127.414 122.820 0.110 0.000 2.257 745 A HA 0.511 4.829 4.320 -0.003 0.000 0.289 745 A C -2.123 175.551 177.584 0.149 0.000 1.095 745 A CA -1.317 50.831 52.037 0.186 0.000 0.836 745 A CB -0.317 18.925 19.000 0.404 0.000 1.111 745 A HN 0.631 nan 8.150 nan 0.000 0.497 746 P HA 0.086 nan 4.420 nan 0.000 0.269 746 P C -0.364 176.982 177.300 0.075 0.000 1.209 746 P CA -0.083 63.053 63.100 0.061 0.000 0.776 746 P CB 0.451 32.159 31.700 0.012 0.000 0.876 747 E N 0.322 120.550 120.200 0.047 0.000 2.442 747 E HA 0.153 4.501 4.350 -0.003 0.000 0.262 747 E C 0.105 176.709 176.600 0.007 0.000 1.004 747 E CA 0.072 56.496 56.400 0.039 0.000 0.928 747 E CB 0.579 30.291 29.700 0.021 0.000 0.937 747 E HN 0.307 nan 8.360 nan 0.000 0.446 748 V N -0.120 119.789 119.914 -0.008 0.000 3.102 748 V HA 0.605 4.724 4.120 -0.003 0.000 0.312 748 V C -0.680 175.312 176.094 -0.170 0.000 1.135 748 V CA -0.954 61.282 62.300 -0.108 0.000 1.022 748 V CB 2.120 33.845 31.823 -0.163 0.000 1.056 748 V HN 0.621 nan 8.190 nan 0.000 0.436 749 E N 0.872 120.914 120.200 -0.264 0.000 2.272 749 E HA 0.640 4.988 4.350 -0.003 0.000 0.269 749 E C -2.009 174.276 176.600 -0.525 0.000 0.877 749 E CA -0.388 55.816 56.400 -0.328 0.000 0.755 749 E CB 2.639 32.248 29.700 -0.150 0.000 1.192 749 E HN 0.615 nan 8.360 nan 0.000 0.422 750 F N 2.099 121.809 119.950 -0.399 0.000 2.458 750 F HA 0.517 5.042 4.527 -0.003 0.000 0.336 750 F C -0.540 174.882 175.800 -0.629 0.000 1.114 750 F CA -0.526 57.291 58.000 -0.306 0.000 0.987 750 F CB 0.819 39.726 39.000 -0.155 0.000 1.130 750 F HN 0.337 nan 8.300 nan 0.000 0.458 751 F N 0.130 120.205 119.950 0.208 0.000 2.551 751 F HA 0.454 4.980 4.527 -0.003 0.000 0.316 751 F C 0.332 176.198 175.800 0.110 0.000 1.089 751 F CA -1.188 56.884 58.000 0.119 0.000 0.915 751 F CB 1.870 40.910 39.000 0.066 0.000 1.186 751 F HN 0.427 nan 8.300 nan 0.000 0.456 752 T N -1.353 113.349 114.554 0.246 0.000 2.900 752 T HA 0.157 4.506 4.350 -0.003 0.000 0.307 752 T C 0.321 175.112 174.700 0.152 0.000 1.065 752 T CA -0.674 61.519 62.100 0.155 0.000 1.105 752 T CB 0.464 69.402 68.868 0.118 0.000 0.979 752 T HN 0.581 nan 8.240 nan 0.000 0.544 753 T N 3.184 117.801 114.554 0.104 0.000 2.866 753 T HA 0.145 4.493 4.350 -0.003 0.000 0.293 753 T C 0.255 175.000 174.700 0.075 0.000 1.005 753 T CA -0.261 61.889 62.100 0.082 0.000 1.162 753 T CB -0.251 68.650 68.868 0.056 0.000 0.968 753 T HN 0.633 nan 8.240 nan 0.000 0.530 754 L N 5.329 126.589 121.223 0.062 0.000 2.349 754 L HA 0.608 4.946 4.340 -0.003 0.000 0.275 754 L C 0.369 177.238 176.870 -0.002 0.000 1.115 754 L CA 0.278 55.142 54.840 0.039 0.000 0.820 754 L CB 0.779 42.855 42.059 0.028 0.000 1.135 754 L HN 0.849 nan 8.230 nan 0.000 0.445 755 T N 2.297 116.834 114.554 -0.029 0.000 2.853 755 T HA 0.562 4.910 4.350 -0.003 0.000 0.311 755 T C -0.483 174.187 174.700 -0.050 0.000 1.307 755 T CA -0.684 61.400 62.100 -0.025 0.000 1.019 755 T CB 0.812 69.686 68.868 0.012 0.000 1.264 755 T HN 0.484 nan 8.240 nan 0.000 0.497 756 I N 1.955 122.530 120.570 0.009 0.000 2.328 756 I HA 0.267 4.435 4.170 -0.003 0.000 0.287 756 I C -0.377 175.777 176.117 0.062 0.000 1.012 756 I CA -0.603 60.740 61.300 0.072 0.000 1.195 756 I CB 1.163 39.273 38.000 0.184 0.000 1.350 756 I HN 0.732 nan 8.210 nan 0.000 0.464 757 D N 6.040 126.453 120.400 0.021 0.000 2.342 757 D HA -0.041 4.597 4.640 -0.003 0.000 0.260 757 D C 0.994 177.271 176.300 -0.038 0.000 1.278 757 D CA -0.109 53.894 54.000 0.004 0.000 0.910 757 D CB 0.732 41.527 40.800 -0.009 0.000 1.079 757 D HN 0.477 nan 8.370 nan 0.000 0.496 758 D N 1.845 122.263 120.400 0.030 0.000 2.378 758 D HA -0.022 4.616 4.640 -0.003 0.000 0.227 758 D C 1.505 177.811 176.300 0.011 0.000 1.012 758 D CA 0.288 54.313 54.000 0.043 0.000 0.905 758 D CB -0.090 40.906 40.800 0.326 0.000 0.895 758 D HN 0.464 nan 8.370 nan 0.000 0.532 759 G N 0.142 108.936 108.800 -0.010 0.000 2.673 759 G HA2 -0.124 3.835 3.960 -0.003 0.000 0.208 759 G HA3 -0.124 3.835 3.960 -0.003 0.000 0.208 759 G C 1.082 175.951 174.900 -0.051 0.000 1.128 759 G CA -0.402 44.688 45.100 -0.016 0.000 0.805 759 G HN 0.294 nan 8.290 nan 0.000 0.526 760 N N 0.861 119.522 118.700 -0.065 0.000 2.802 760 N HA 0.213 4.952 4.740 -0.003 0.000 0.288 760 N C -0.226 175.211 175.510 -0.121 0.000 1.268 760 N CA -0.269 52.734 53.050 -0.078 0.000 1.035 760 N CB -0.392 38.062 38.487 -0.056 0.000 1.353 760 N HN 0.117 nan 8.380 nan 0.000 0.522 761 I N 0.783 121.261 120.570 -0.153 0.000 2.347 761 I HA 0.084 4.253 4.170 -0.003 0.000 0.294 761 I C 0.635 176.644 176.117 -0.180 0.000 1.090 761 I CA -0.374 60.804 61.300 -0.204 0.000 1.314 761 I CB 0.469 38.316 38.000 -0.255 0.000 1.423 761 I HN 0.297 nan 8.210 nan 0.000 0.503 762 E N 7.315 127.416 120.200 -0.165 0.000 2.313 762 E HA 0.296 4.645 4.350 -0.003 0.000 0.276 762 E C -0.654 175.856 176.600 -0.151 0.000 1.031 762 E CA -0.622 55.691 56.400 -0.146 0.000 0.857 762 E CB 1.098 30.729 29.700 -0.115 0.000 1.040 762 E HN 0.530 nan 8.360 nan 0.000 0.408 763 I N 6.217 126.687 120.570 -0.167 0.000 2.281 763 I HA -0.019 4.149 4.170 -0.003 0.000 0.293 763 I C 1.441 177.529 176.117 -0.048 0.000 1.085 763 I CA -0.469 60.737 61.300 -0.156 0.000 1.257 763 I CB 1.106 38.911 38.000 -0.325 0.000 1.430 763 I HN 0.600 nan 8.210 nan 0.000 0.489 764 V N 6.483 126.416 119.914 0.032 0.000 2.252 764 V HA -0.350 3.768 4.120 -0.003 0.000 0.255 764 V C 2.357 178.366 176.094 -0.141 0.000 1.071 764 V CA 2.635 64.915 62.300 -0.034 0.000 1.050 764 V CB -1.233 30.588 31.823 -0.004 0.000 0.654 764 V HN 1.013 nan 8.190 nan 0.000 0.448 765 G N -0.149 108.542 108.800 -0.183 0.000 2.552 765 G HA2 -0.320 3.639 3.960 -0.003 0.000 0.216 765 G HA3 -0.320 3.639 3.960 -0.003 0.000 0.216 765 G C 1.759 176.577 174.900 -0.136 0.000 1.240 765 G CA 2.359 47.298 45.100 -0.270 0.000 0.796 765 G HN 0.613 nan 8.290 nan 0.000 0.568 766 T N -1.986 112.511 114.554 -0.096 0.000 2.612 766 T HA 0.315 4.663 4.350 -0.003 0.000 0.259 766 T C 2.003 176.643 174.700 -0.100 0.000 1.065 766 T CA 1.951 63.982 62.100 -0.115 0.000 1.167 766 T CB -0.567 68.213 68.868 -0.146 0.000 0.863 766 T HN 1.616 nan 8.240 nan 0.000 0.407 767 G N 0.109 108.847 108.800 -0.103 0.000 2.227 767 G HA2 -0.048 3.910 3.960 -0.003 0.000 0.168 767 G HA3 -0.048 3.910 3.960 -0.003 0.000 0.168 767 G C 0.001 174.844 174.900 -0.094 0.000 1.006 767 G CA -0.171 44.875 45.100 -0.090 0.000 0.684 767 G HN 0.757 nan 8.290 nan 0.000 0.489 768 V N 1.137 120.983 119.914 -0.114 0.000 2.811 768 V HA 0.479 4.598 4.120 -0.003 0.000 0.302 768 V C 0.502 176.519 176.094 -0.128 0.000 1.063 768 V CA 0.151 62.382 62.300 -0.116 0.000 1.088 768 V CB 1.365 33.107 31.823 -0.134 0.000 0.982 768 V HN 0.325 nan 8.190 nan 0.000 0.485 769 K N 2.455 122.790 120.400 -0.108 0.000 2.345 769 K HA 0.806 5.124 4.320 -0.003 0.000 0.255 769 K C 0.048 176.589 176.600 -0.100 0.000 0.934 769 K CA -0.397 55.824 56.287 -0.109 0.000 0.801 769 K CB 2.230 34.678 32.500 -0.086 0.000 1.137 769 K HN 0.987 nan 8.250 nan 0.000 0.424 770 G N 1.575 110.310 108.800 -0.110 0.000 2.341 770 G HA2 0.169 4.127 3.960 -0.003 0.000 0.299 770 G HA3 0.169 4.127 3.960 -0.003 0.000 0.299 770 G C -1.473 173.380 174.900 -0.078 0.000 1.274 770 G CA -1.028 44.022 45.100 -0.083 0.000 0.853 770 G HN 0.359 nan 8.290 nan 0.000 0.493 771 K N -0.678 119.700 120.400 -0.038 0.000 2.344 771 K HA 0.315 4.633 4.320 -0.003 0.000 0.260 771 K C 0.306 176.895 176.600 -0.017 0.000 0.988 771 K CA -0.226 56.064 56.287 0.004 0.000 0.909 771 K CB 0.505 33.030 32.500 0.041 0.000 0.968 771 K HN 0.420 nan 8.250 nan 0.000 0.505 772 L N 3.388 124.640 121.223 0.048 0.000 2.410 772 L HA 0.183 4.521 4.340 -0.003 0.000 0.273 772 L C -2.185 174.738 176.870 0.089 0.000 1.144 772 L CA -1.258 53.598 54.840 0.027 0.000 0.863 772 L CB 0.168 42.306 42.059 0.131 0.000 1.140 772 L HN 0.467 nan 8.230 nan 0.000 0.463 773 P HA 0.043 nan 4.420 nan 0.000 0.267 773 P C 0.280 177.840 177.300 0.434 0.000 1.201 773 P CA 0.210 63.396 63.100 0.144 0.000 0.775 773 P CB 0.387 32.105 31.700 0.030 0.000 0.854 774 T N -2.404 112.349 114.554 0.331 0.000 3.107 774 T HA 0.161 4.510 4.350 -0.003 0.000 0.249 774 T C 0.363 175.187 174.700 0.206 0.000 1.096 774 T CA 0.015 62.279 62.100 0.274 0.000 1.012 774 T CB -0.122 68.822 68.868 0.126 0.000 0.977 774 T HN 0.102 nan 8.240 nan 0.000 0.527 775 V N 2.669 122.817 119.914 0.390 0.000 2.349 775 V HA 0.402 4.521 4.120 -0.003 0.000 0.284 775 V C -1.226 175.252 176.094 0.639 0.000 1.014 775 V CA -1.309 61.188 62.300 0.329 0.000 0.826 775 V CB 0.579 32.559 31.823 0.262 0.000 1.009 775 V HN 0.416 nan 8.190 nan 0.000 0.431 776 W N 5.416 126.761 121.300 0.075 0.000 2.391 776 W HA 0.547 5.206 4.660 -0.002 0.000 0.311 776 W C -0.150 176.103 176.519 -0.442 0.000 1.087 776 W CA -1.914 55.339 57.345 -0.153 0.000 1.209 776 W CB 1.257 30.626 29.460 -0.152 0.000 1.273 776 W HN 0.455 nan 8.180 nan 0.000 0.482 777 L N 4.011 124.752 121.223 -0.803 0.000 2.356 777 L HA 0.259 4.597 4.340 -0.003 0.000 0.282 777 L C 0.670 177.197 176.870 -0.573 0.000 1.132 777 L CA -0.367 54.057 54.840 -0.694 0.000 0.923 777 L CB -0.047 41.392 42.059 -1.034 0.000 1.278 777 L HN 0.507 nan 8.230 nan 0.000 0.436 778 Q N 3.416 123.055 119.800 -0.268 0.000 2.658 778 Q HA -0.189 4.149 4.340 -0.003 0.000 0.367 778 Q C -0.603 175.251 176.000 -0.244 0.000 1.107 778 Q CA 1.217 56.836 55.803 -0.306 0.000 1.128 778 Q CB 0.088 28.664 28.738 -0.270 0.000 1.099 778 Q HN 0.775 nan 8.270 nan 0.000 0.418 779 Y N -1.062 119.118 120.300 -0.199 0.000 4.838 779 Y HA -0.225 4.324 4.550 -0.003 0.000 0.247 779 Y C 0.538 176.358 175.900 -0.133 0.000 1.009 779 Y CA 0.745 58.763 58.100 -0.137 0.000 2.046 779 Y CB -1.960 36.408 38.460 -0.152 0.000 1.549 779 Y HN 0.733 nan 8.280 nan 0.000 0.651 780 G N 0.280 108.824 108.800 -0.427 0.000 2.616 780 G HA2 0.554 4.512 3.960 -0.003 0.000 0.268 780 G HA3 0.554 4.512 3.960 -0.003 0.000 0.268 780 G C -0.309 174.492 174.900 -0.164 0.000 1.213 780 G CA -0.409 44.206 45.100 -0.809 0.000 0.926 780 G HN 0.206 nan 8.290 nan 0.000 0.523 781 Q N -1.516 118.450 119.800 0.276 0.000 2.345 781 Q HA 0.533 4.872 4.340 -0.003 0.000 0.275 781 Q C -0.841 175.353 176.000 0.323 0.000 1.063 781 Q CA -0.960 55.035 55.803 0.321 0.000 0.819 781 Q CB 2.815 31.753 28.738 0.332 0.000 1.356 781 Q HN 0.648 nan 8.270 nan 0.000 0.418 782 V N -1.275 118.695 119.914 0.093 0.000 3.102 782 V HA 0.646 4.764 4.120 -0.003 0.000 0.312 782 V C -1.214 174.807 176.094 -0.123 0.000 1.135 782 V CA -1.034 61.250 62.300 -0.027 0.000 1.022 782 V CB 2.308 34.065 31.823 -0.111 0.000 1.056 782 V HN 0.831 nan 8.190 nan 0.000 0.436 783 N N 1.652 120.252 118.700 -0.167 0.000 2.443 783 N HA 0.613 5.351 4.740 -0.003 0.000 0.269 783 N C -1.329 174.003 175.510 -0.297 0.000 0.985 783 N CA -0.593 52.320 53.050 -0.228 0.000 0.921 783 N CB 1.707 40.095 38.487 -0.166 0.000 1.195 783 N HN 0.539 nan 8.380 nan 0.000 0.492 784 L N 2.394 123.347 121.223 -0.450 0.000 2.371 784 L HA 0.289 4.627 4.340 -0.003 0.000 0.272 784 L C 0.200 176.841 176.870 -0.381 0.000 1.124 784 L CA 0.282 54.827 54.840 -0.491 0.000 0.816 784 L CB 0.494 42.131 42.059 -0.705 0.000 1.129 784 L HN 0.347 nan 8.230 nan 0.000 0.448 785 K N 3.008 123.314 120.400 -0.158 0.000 2.394 785 K HA 0.644 4.962 4.320 -0.003 0.000 0.260 785 K C -0.863 175.785 176.600 0.080 0.000 0.967 785 K CA -0.428 55.848 56.287 -0.019 0.000 0.855 785 K CB 1.709 34.183 32.500 -0.042 0.000 1.101 785 K HN 0.660 nan 8.250 nan 0.000 0.433 786 A N 1.999 124.877 122.820 0.096 0.000 2.316 786 A HA 0.518 4.836 4.320 -0.003 0.000 0.284 786 A C -0.273 177.192 177.584 -0.198 0.000 1.115 786 A CA -0.288 51.615 52.037 -0.223 0.000 0.812 786 A CB 0.837 19.237 19.000 -0.999 0.000 1.064 786 A HN 0.527 nan 8.150 nan 0.000 0.489 787 S N 0.390 116.013 115.700 -0.129 0.000 2.557 787 S HA 0.734 5.202 4.470 -0.003 0.000 0.291 787 S C 0.163 174.806 174.600 0.072 0.000 1.116 787 S CA 0.741 58.952 58.200 0.019 0.000 0.992 787 S CB 0.708 63.922 63.200 0.024 0.000 1.028 787 S HN 2.680 nan 8.310 nan 0.000 0.484 788 G N 3.188 112.091 108.800 0.172 0.000 2.418 788 G HA2 0.364 4.323 3.960 -0.003 0.000 0.206 788 G HA3 0.364 4.323 3.960 -0.003 0.000 0.206 788 G C 0.805 175.850 174.900 0.241 0.000 1.202 788 G CA 0.150 45.359 45.100 0.183 0.000 1.061 788 G HN 2.197 nan 8.290 nan 0.000 0.563 789 G N 0.162 109.074 108.800 0.186 0.000 2.602 789 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.306 789 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.306 789 G C 0.871 175.769 174.900 -0.003 0.000 1.301 789 G CA 1.602 46.750 45.100 0.079 0.000 0.974 789 G HN 2.463 nan 8.290 nan 0.000 0.547 790 N N 0.450 118.952 118.700 -0.330 0.000 2.234 790 N HA 0.415 5.153 4.740 -0.003 0.000 0.227 790 N C 1.470 176.823 175.510 -0.261 0.000 1.151 790 N CA 0.629 53.462 53.050 -0.362 0.000 0.865 790 N CB 0.903 38.881 38.487 -0.848 0.000 1.066 790 N HN 2.030 nan 8.380 nan 0.000 0.515 791 G N 1.433 110.003 108.800 -0.383 0.000 2.490 791 G HA2 -0.329 3.629 3.960 -0.003 0.000 0.214 791 G HA3 -0.329 3.629 3.960 -0.003 0.000 0.214 791 G C -0.058 174.241 174.900 -1.002 0.000 1.151 791 G CA -0.149 44.651 45.100 -0.501 0.000 0.684 791 G HN 0.396 nan 8.290 nan 0.000 0.518 792 K N 0.920 120.878 120.400 -0.736 0.000 2.322 792 K HA 0.582 4.900 4.320 -0.003 0.000 0.283 792 K C -0.845 175.326 176.600 -0.715 0.000 1.042 792 K CA -0.265 55.681 56.287 -0.569 0.000 0.958 792 K CB 0.146 32.469 32.500 -0.296 0.000 0.984 792 K HN 0.438 nan 8.250 nan 0.000 0.473 793 Y N 0.497 120.755 120.300 -0.069 0.000 2.545 793 Y HA 0.347 4.895 4.550 -0.003 0.000 0.348 793 Y C -0.089 175.743 175.900 -0.114 0.000 1.002 793 Y CA -1.096 56.900 58.100 -0.173 0.000 1.039 793 Y CB 2.483 40.809 38.460 -0.224 0.000 1.271 793 Y HN 0.567 nan 8.280 nan 0.000 0.467 794 T N -2.218 112.294 114.554 -0.070 0.000 2.971 794 T HA 0.552 4.901 4.350 -0.003 0.000 0.304 794 T C -1.394 173.247 174.700 -0.098 0.000 1.038 794 T CA -0.836 61.283 62.100 0.031 0.000 1.007 794 T CB 0.812 69.690 68.868 0.017 0.000 1.055 794 T HN 0.539 nan 8.240 nan 0.000 0.451 795 W N 1.336 122.663 121.300 0.044 0.000 2.578 795 W HA 0.874 5.532 4.660 -0.003 0.000 0.364 795 W C 0.485 177.017 176.519 0.023 0.000 1.144 795 W CA -0.926 56.435 57.345 0.027 0.000 1.242 795 W CB 1.004 30.472 29.460 0.013 0.000 1.382 795 W HN 0.591 nan 8.180 nan 0.000 0.625 796 R N 0.775 121.446 120.500 0.285 0.000 2.594 796 R HA 0.382 4.721 4.340 -0.003 0.000 0.265 796 R C -1.354 175.037 176.300 0.152 0.000 1.070 796 R CA -0.698 55.501 56.100 0.166 0.000 0.909 796 R CB 2.130 32.489 30.300 0.099 0.000 1.243 796 R HN 0.488 nan 8.270 nan 0.000 0.455 797 S N 0.997 116.763 115.700 0.110 0.000 2.475 797 S HA 0.577 5.045 4.470 -0.003 0.000 0.298 797 S C 0.644 175.286 174.600 0.069 0.000 1.119 797 S CA 0.126 58.381 58.200 0.092 0.000 1.085 797 S CB 1.477 64.721 63.200 0.072 0.000 1.028 797 S HN 0.617 nan 8.310 nan 0.000 0.489 798 A N 3.853 126.712 122.820 0.065 0.000 2.235 798 A HA 0.263 4.581 4.320 -0.003 0.000 0.208 798 A C 0.720 178.329 177.584 0.042 0.000 1.172 798 A CA 0.256 52.322 52.037 0.048 0.000 0.786 798 A CB -0.741 18.285 19.000 0.043 0.000 0.804 798 A HN 0.892 nan 8.150 nan 0.000 0.479 799 N N -1.015 117.712 118.700 0.045 0.000 3.354 799 N HA 0.101 4.839 4.740 -0.003 0.000 0.196 799 N C -2.839 172.694 175.510 0.038 0.000 1.486 799 N CA -0.678 52.395 53.050 0.039 0.000 0.768 799 N CB 0.762 39.272 38.487 0.038 0.000 1.625 799 N HN -0.201 nan 8.380 nan 0.000 0.636 800 P HA -0.135 nan 4.420 nan 0.000 0.223 800 P C 1.015 178.328 177.300 0.023 0.000 1.140 800 P CA 1.110 64.228 63.100 0.030 0.000 0.783 800 P CB 0.310 32.029 31.700 0.031 0.000 0.759 801 A N -0.756 122.078 122.820 0.023 0.000 1.854 801 A HA -0.132 4.187 4.320 -0.003 0.000 0.214 801 A C 2.132 179.723 177.584 0.012 0.000 1.192 801 A CA 1.231 53.277 52.037 0.015 0.000 0.611 801 A CB -1.302 17.707 19.000 0.016 0.000 0.832 801 A HN 0.091 nan 8.150 nan 0.000 0.442 802 I N -0.945 119.646 120.570 0.035 0.000 2.286 802 I HA 0.010 4.178 4.170 -0.003 0.000 0.245 802 I C 1.106 177.268 176.117 0.075 0.000 1.104 802 I CA 1.017 62.360 61.300 0.071 0.000 1.397 802 I CB -0.158 37.904 38.000 0.104 0.000 1.072 802 I HN 0.356 nan 8.210 nan 0.000 0.417 803 A N 0.118 122.963 122.820 0.041 0.000 2.517 803 A HA 0.584 4.902 4.320 -0.003 0.000 0.297 803 A C -0.379 177.206 177.584 0.002 0.000 1.050 803 A CA -0.451 51.584 52.037 -0.004 0.000 0.694 803 A CB 1.267 20.262 19.000 -0.009 0.000 1.277 803 A HN 0.139 nan 8.150 nan 0.000 0.400 804 S N 0.512 116.203 115.700 -0.015 0.000 2.648 804 S HA 0.883 5.352 4.470 -0.003 0.000 0.305 804 S C -0.816 173.778 174.600 -0.010 0.000 1.094 804 S CA -0.641 57.562 58.200 0.005 0.000 0.983 804 S CB 1.740 64.948 63.200 0.013 0.000 1.101 804 S HN 2.039 nan 8.310 nan 0.000 0.514 805 V N 1.205 121.123 119.914 0.007 0.000 2.888 805 V HA 0.408 4.527 4.120 -0.003 0.000 0.309 805 V C -1.323 174.772 176.094 0.001 0.000 1.114 805 V CA -0.807 61.480 62.300 -0.023 0.000 0.940 805 V CB 1.907 33.724 31.823 -0.010 0.000 1.021 805 V HN 1.144 nan 8.190 nan 0.000 0.426 806 D N 4.567 124.943 120.400 -0.040 0.000 2.417 806 D HA 0.220 4.858 4.640 -0.003 0.000 0.250 806 D C 1.089 177.425 176.300 0.060 0.000 1.166 806 D CA 0.650 54.648 54.000 -0.002 0.000 0.881 806 D CB 2.141 42.923 40.800 -0.030 0.000 1.164 806 D HN 0.773 nan 8.370 nan 0.000 0.467 807 A N 3.733 126.613 122.820 0.099 0.000 1.884 807 A HA -0.187 4.131 4.320 -0.003 0.000 0.219 807 A C 1.299 179.033 177.584 0.249 0.000 1.197 807 A CA 1.987 54.120 52.037 0.161 0.000 0.637 807 A CB -0.344 18.720 19.000 0.107 0.000 0.827 807 A HN 0.640 nan 8.150 nan 0.000 0.450 808 S N -2.081 113.729 115.700 0.182 0.000 2.080 808 S HA 0.550 5.018 4.470 -0.003 0.000 0.162 808 S C 0.061 174.763 174.600 0.171 0.000 1.618 808 S CA 0.423 58.757 58.200 0.224 0.000 1.200 808 S CB 0.521 63.806 63.200 0.141 0.000 1.135 808 S HN 1.385 nan 8.310 nan 0.000 0.455 809 S N 0.263 116.046 115.700 0.140 0.000 1.936 809 S HA 0.250 4.718 4.470 -0.003 0.000 0.184 809 S C 1.310 175.737 174.600 -0.287 0.000 0.757 809 S CA 0.523 58.724 58.200 0.001 0.000 1.740 809 S CB -1.021 62.162 63.200 -0.029 0.000 1.156 809 S HN 2.066 nan 8.310 nan 0.000 0.474 810 G N 1.874 110.283 108.800 -0.652 0.000 2.225 810 G HA2 -0.340 3.619 3.960 -0.003 0.000 0.267 810 G HA3 -0.340 3.619 3.960 -0.003 0.000 0.267 810 G C -0.192 174.254 174.900 -0.757 0.000 1.024 810 G CA 0.731 44.952 45.100 -1.465 0.000 0.784 810 G HN 1.058 nan 8.290 nan 0.000 0.507 811 Q N -0.008 119.559 119.800 -0.389 0.000 2.295 811 Q HA 0.541 4.880 4.340 -0.003 0.000 0.259 811 Q C -0.072 175.814 176.000 -0.191 0.000 0.976 811 Q CA -0.590 55.067 55.803 -0.243 0.000 0.923 811 Q CB 1.102 29.763 28.738 -0.129 0.000 1.185 811 Q HN 0.206 nan 8.270 nan 0.000 0.410 812 V N 3.644 123.450 119.914 -0.180 0.000 2.547 812 V HA 0.507 4.626 4.120 -0.003 0.000 0.299 812 V C 0.013 176.058 176.094 -0.082 0.000 1.040 812 V CA -0.549 61.671 62.300 -0.134 0.000 0.913 812 V CB 1.805 33.529 31.823 -0.165 0.000 0.992 812 V HN 0.958 nan 8.190 nan 0.000 0.449 813 T N 2.861 117.373 114.554 -0.070 0.000 2.841 813 T HA 0.674 5.022 4.350 -0.003 0.000 0.285 813 T C -0.781 173.832 174.700 -0.145 0.000 0.991 813 T CA -0.602 61.462 62.100 -0.061 0.000 0.966 813 T CB 0.817 69.697 68.868 0.020 0.000 0.962 813 T HN 0.352 nan 8.240 nan 0.000 0.438 814 L N 3.795 124.867 121.223 -0.251 0.000 2.367 814 L HA 0.441 4.780 4.340 -0.003 0.000 0.275 814 L C 1.124 177.823 176.870 -0.284 0.000 1.129 814 L CA -0.420 54.231 54.840 -0.314 0.000 0.839 814 L CB 0.876 42.605 42.059 -0.550 0.000 1.133 814 L HN 0.827 nan 8.230 nan 0.000 0.453 815 K N 1.186 121.480 120.400 -0.178 0.000 2.469 815 K HA 0.235 4.554 4.320 -0.003 0.000 0.228 815 K C -0.239 176.250 176.600 -0.184 0.000 1.266 815 K CA -0.458 55.629 56.287 -0.333 0.000 0.775 815 K CB 0.407 32.772 32.500 -0.225 0.000 1.582 815 K HN 0.363 nan 8.250 nan 0.000 0.415 816 E N 2.354 122.534 120.200 -0.034 0.000 2.204 816 E HA 0.142 4.491 4.350 -0.003 0.000 0.276 816 E C -0.976 175.639 176.600 0.024 0.000 0.974 816 E CA -0.400 55.990 56.400 -0.017 0.000 0.815 816 E CB 1.707 31.399 29.700 -0.013 0.000 1.119 816 E HN 0.062 nan 8.360 nan 0.000 0.393 817 K N 1.427 121.783 120.400 -0.074 0.000 2.395 817 K HA 0.304 4.623 4.320 -0.003 0.000 0.283 817 K C -0.068 176.454 176.600 -0.130 0.000 1.068 817 K CA 0.321 56.483 56.287 -0.209 0.000 1.039 817 K CB -0.122 32.255 32.500 -0.205 0.000 0.924 817 K HN 0.669 nan 8.250 nan 0.000 0.468 818 G N 1.251 109.975 108.800 -0.127 0.000 2.320 818 G HA2 0.161 4.120 3.960 -0.003 0.000 0.296 818 G HA3 0.161 4.120 3.960 -0.003 0.000 0.296 818 G C -1.554 173.371 174.900 0.042 0.000 1.306 818 G CA -0.684 44.396 45.100 -0.033 0.000 0.836 818 G HN 0.383 nan 8.290 nan 0.000 0.517 819 T N -0.728 113.853 114.554 0.045 0.000 2.812 819 T HA 0.722 5.071 4.350 -0.003 0.000 0.282 819 T C -0.553 174.183 174.700 0.061 0.000 0.990 819 T CA 0.273 62.414 62.100 0.069 0.000 0.960 819 T CB 1.479 70.364 68.868 0.027 0.000 0.948 819 T HN 1.056 nan 8.240 nan 0.000 0.438 820 T N 2.070 116.671 114.554 0.079 0.000 2.841 820 T HA 0.763 5.112 4.350 -0.003 0.000 0.296 820 T C -1.112 173.616 174.700 0.047 0.000 1.166 820 T CA -0.462 61.673 62.100 0.059 0.000 1.007 820 T CB 1.750 70.661 68.868 0.071 0.000 1.253 820 T HN 0.825 nan 8.240 nan 0.000 0.511 821 T N 1.208 115.789 114.554 0.044 0.000 2.812 821 T HA 0.696 5.044 4.350 -0.003 0.000 0.282 821 T C -0.397 174.360 174.700 0.095 0.000 0.990 821 T CA -0.719 61.407 62.100 0.044 0.000 0.960 821 T CB 0.516 69.392 68.868 0.014 0.000 0.948 821 T HN 0.547 nan 8.240 nan 0.000 0.438 822 I N 3.546 124.214 120.570 0.164 0.000 2.396 822 I HA 0.439 4.608 4.170 -0.003 0.000 0.292 822 I C 0.587 176.839 176.117 0.224 0.000 0.999 822 I CA -0.461 60.964 61.300 0.208 0.000 1.310 822 I CB 1.672 39.825 38.000 0.256 0.000 1.404 822 I HN 0.955 nan 8.210 nan 0.000 0.496 823 S N 5.741 121.552 115.700 0.184 0.000 2.638 823 S HA 0.744 5.213 4.470 -0.003 0.000 0.302 823 S C -0.772 173.834 174.600 0.009 0.000 1.096 823 S CA -0.778 57.478 58.200 0.094 0.000 0.953 823 S CB 2.423 65.645 63.200 0.037 0.000 1.107 823 S HN 0.411 nan 8.310 nan 0.000 0.503 824 V N 1.677 121.457 119.914 -0.224 0.000 2.789 824 V HA 0.674 4.792 4.120 -0.003 0.000 0.311 824 V C -1.642 174.238 176.094 -0.357 0.000 1.073 824 V CA -1.023 60.920 62.300 -0.595 0.000 0.921 824 V CB 1.474 32.461 31.823 -1.393 0.000 1.009 824 V HN 0.984 nan 8.190 nan 0.000 0.426 825 I N 5.490 125.886 120.570 -0.290 0.000 2.498 825 I HA 0.532 4.700 4.170 -0.003 0.000 0.290 825 I C 0.058 176.112 176.117 -0.105 0.000 1.032 825 I CA -0.478 60.730 61.300 -0.153 0.000 1.073 825 I CB 2.455 40.394 38.000 -0.102 0.000 1.251 825 I HN 0.767 nan 8.210 nan 0.000 0.426 826 S N 2.851 118.510 115.700 -0.068 0.000 2.617 826 S HA 0.313 4.782 4.470 -0.003 0.000 0.283 826 S C 0.803 175.301 174.600 -0.169 0.000 1.189 826 S CA -0.650 57.497 58.200 -0.088 0.000 1.036 826 S CB 1.833 64.999 63.200 -0.056 0.000 1.014 826 S HN 0.581 nan 8.310 nan 0.000 0.522 827 S N 1.312 116.873 115.700 -0.232 0.000 2.400 827 S HA -0.130 4.338 4.470 -0.003 0.000 0.232 827 S C 1.444 175.898 174.600 -0.244 0.000 1.025 827 S CA 1.500 59.571 58.200 -0.215 0.000 0.993 827 S CB -0.585 62.481 63.200 -0.222 0.000 0.808 827 S HN 0.941 nan 8.310 nan 0.000 0.478 828 D N 0.940 121.121 120.400 -0.365 0.000 2.338 828 D HA -0.055 4.584 4.640 -0.003 0.000 0.239 828 D C -0.251 175.941 176.300 -0.181 0.000 1.095 828 D CA 0.120 53.896 54.000 -0.374 0.000 0.888 828 D CB -0.544 39.782 40.800 -0.789 0.000 0.899 828 D HN 0.154 nan 8.370 nan 0.000 0.525 829 N N 0.797 119.409 118.700 -0.147 0.000 2.783 829 N HA -0.154 4.585 4.740 -0.003 0.000 0.247 829 N C -0.652 174.821 175.510 -0.062 0.000 1.089 829 N CA 0.563 53.559 53.050 -0.089 0.000 0.690 829 N CB -1.456 36.990 38.487 -0.068 0.000 0.991 829 N HN 0.594 nan 8.380 nan 0.000 0.552 830 Q N -0.501 119.260 119.800 -0.065 0.000 2.195 830 Q HA 0.652 4.991 4.340 -0.003 0.000 0.250 830 Q C -0.118 175.853 176.000 -0.048 0.000 0.988 830 Q CA -0.367 55.415 55.803 -0.035 0.000 0.911 830 Q CB 1.637 30.368 28.738 -0.012 0.000 1.258 830 Q HN 0.076 nan 8.270 nan 0.000 0.475 831 T N 0.167 114.697 114.554 -0.040 0.000 2.933 831 T HA 0.692 5.040 4.350 -0.003 0.000 0.305 831 T C -1.648 173.022 174.700 -0.050 0.000 1.092 831 T CA -0.501 61.566 62.100 -0.056 0.000 1.008 831 T CB 1.600 70.444 68.868 -0.040 0.000 1.102 831 T HN 0.658 nan 8.240 nan 0.000 0.469 832 A N 1.986 124.759 122.820 -0.077 0.000 2.515 832 A HA 0.975 5.293 4.320 -0.003 0.000 0.296 832 A C -0.410 177.163 177.584 -0.018 0.000 1.094 832 A CA -0.877 51.131 52.037 -0.049 0.000 0.718 832 A CB 1.699 20.651 19.000 -0.080 0.000 1.307 832 A HN 0.916 nan 8.150 nan 0.000 0.408 833 T N -1.487 113.089 114.554 0.037 0.000 2.952 833 T HA 0.585 4.934 4.350 -0.003 0.000 0.305 833 T C -1.215 173.574 174.700 0.147 0.000 1.064 833 T CA -0.357 61.794 62.100 0.086 0.000 1.008 833 T CB 1.066 69.963 68.868 0.048 0.000 1.078 833 T HN 1.086 nan 8.240 nan 0.000 0.459 834 Y N 1.735 122.077 120.300 0.070 0.000 2.364 834 Y HA 0.594 5.143 4.550 -0.003 0.000 0.340 834 Y C -0.387 175.549 175.900 0.059 0.000 0.975 834 Y CA -0.482 57.657 58.100 0.066 0.000 1.089 834 Y CB 1.911 40.422 38.460 0.084 0.000 1.192 834 Y HN 0.855 nan 8.280 nan 0.000 0.454 835 T N 7.549 121.674 114.554 -0.715 0.000 2.806 835 T HA 0.444 4.792 4.350 -0.003 0.000 0.290 835 T C -0.226 174.025 174.700 -0.749 0.000 0.966 835 T CA -0.375 61.418 62.100 -0.512 0.000 1.060 835 T CB 0.348 69.041 68.868 -0.291 0.000 0.927 835 T HN 0.492 nan 8.240 nan 0.000 0.485 836 I N 3.063 123.496 120.570 -0.228 0.000 2.306 836 I HA 0.428 4.596 4.170 -0.003 0.000 0.288 836 I C 0.724 176.903 176.117 0.102 0.000 1.036 836 I CA -0.871 60.446 61.300 0.028 0.000 1.221 836 I CB 0.815 38.928 38.000 0.188 0.000 1.385 836 I HN 0.629 nan 8.210 nan 0.000 0.472 837 A N 4.492 127.378 122.820 0.109 0.000 2.388 837 A HA 0.296 4.615 4.320 -0.003 0.000 0.257 837 A C 0.535 178.208 177.584 0.150 0.000 1.095 837 A CA -0.179 51.915 52.037 0.094 0.000 0.791 837 A CB 0.489 19.523 19.000 0.056 0.000 1.029 837 A HN 0.671 nan 8.150 nan 0.000 0.489 838 T N 3.977 118.546 114.554 0.025 0.000 2.908 838 T HA 0.308 4.656 4.350 -0.003 0.000 0.301 838 T C -1.783 172.775 174.700 -0.237 0.000 1.019 838 T CA -0.904 61.123 62.100 -0.120 0.000 1.152 838 T CB -0.151 68.648 68.868 -0.115 0.000 0.966 838 T HN 0.565 nan 8.240 nan 0.000 0.540 839 P HA 0.209 nan 4.420 nan 0.000 0.272 839 P C 0.255 177.322 177.300 -0.388 0.000 1.230 839 P CA -0.425 62.279 63.100 -0.661 0.000 0.788 839 P CB 0.697 31.358 31.700 -1.732 0.000 0.949 840 N N -0.249 118.313 118.700 -0.229 0.000 2.142 840 N HA -0.054 4.684 4.740 -0.003 0.000 0.186 840 N C -0.007 175.410 175.510 -0.155 0.000 1.023 840 N CA 1.249 54.215 53.050 -0.140 0.000 0.852 840 N CB -0.058 38.389 38.487 -0.067 0.000 0.998 840 N HN 0.363 nan 8.380 nan 0.000 0.424 841 S N -0.550 115.040 115.700 -0.184 0.000 2.546 841 S HA 0.400 4.869 4.470 -0.003 0.000 0.272 841 S C -1.747 172.749 174.600 -0.174 0.000 1.140 841 S CA -0.863 57.252 58.200 -0.142 0.000 0.920 841 S CB 2.230 65.395 63.200 -0.058 0.000 1.083 841 S HN 0.100 nan 8.310 nan 0.000 0.476 842 L N 3.636 124.772 121.223 -0.145 0.000 2.276 842 L HA 0.629 4.968 4.340 -0.003 0.000 0.286 842 L C -1.297 175.562 176.870 -0.018 0.000 1.024 842 L CA -0.569 54.207 54.840 -0.107 0.000 0.826 842 L CB 0.203 42.185 42.059 -0.129 0.000 1.211 842 L HN 0.566 nan 8.230 nan 0.000 0.422 843 I N 6.146 126.710 120.570 -0.010 0.000 2.452 843 I HA 0.240 4.409 4.170 -0.003 0.000 0.287 843 I C -0.250 175.887 176.117 0.032 0.000 1.079 843 I CA 0.318 61.629 61.300 0.018 0.000 1.387 843 I CB 1.113 39.111 38.000 -0.003 0.000 1.404 843 I HN 0.300 nan 8.210 nan 0.000 0.522 844 V N 9.250 129.219 119.914 0.091 0.000 2.380 844 V HA 0.376 4.495 4.120 -0.003 0.000 0.286 844 V C -2.357 173.826 176.094 0.148 0.000 1.015 844 V CA -1.355 61.008 62.300 0.105 0.000 0.834 844 V CB 1.686 33.533 31.823 0.039 0.000 1.009 844 V HN 0.588 nan 8.190 nan 0.000 0.428 845 P HA 0.294 nan 4.420 nan 0.000 0.288 845 P C -0.630 176.764 177.300 0.157 0.000 1.363 845 P CA -0.495 62.716 63.100 0.185 0.000 0.837 845 P CB 0.541 32.366 31.700 0.208 0.000 0.981 846 N N 4.171 122.961 118.700 0.150 0.000 2.416 846 N HA 0.071 4.810 4.740 -0.003 0.000 0.271 846 N C 1.253 176.856 175.510 0.155 0.000 1.245 846 N CA 0.112 53.236 53.050 0.124 0.000 0.940 846 N CB 0.103 38.675 38.487 0.142 0.000 1.175 846 N HN 0.290 nan 8.380 nan 0.000 0.483 847 M N 0.694 120.345 119.600 0.084 0.000 2.561 847 M HA -0.002 4.477 4.480 -0.003 0.000 0.238 847 M C 1.667 178.044 176.300 0.128 0.000 1.131 847 M CA 0.172 55.501 55.300 0.047 0.000 1.046 847 M CB -1.174 31.359 32.600 -0.112 0.000 1.532 847 M HN 0.608 nan 8.290 nan 0.000 0.497 848 S N 2.328 118.098 115.700 0.116 0.000 2.460 848 S HA -0.203 4.266 4.470 -0.003 0.000 0.241 848 S C 0.870 175.547 174.600 0.129 0.000 1.051 848 S CA 1.301 59.557 58.200 0.094 0.000 1.223 848 S CB -0.452 62.797 63.200 0.081 0.000 1.160 848 S HN 0.633 nan 8.310 nan 0.000 0.424 849 K N -1.029 119.458 120.400 0.145 0.000 2.548 849 K HA 0.530 4.849 4.320 -0.003 0.000 0.282 849 K C -1.010 175.559 176.600 -0.050 0.000 1.006 849 K CA -1.285 55.048 56.287 0.078 0.000 0.892 849 K CB 0.933 33.454 32.500 0.035 0.000 1.499 849 K HN -0.047 nan 8.250 nan 0.000 0.433 850 R N 0.418 120.783 120.500 -0.225 0.000 2.873 850 R HA 0.295 4.633 4.340 -0.003 0.000 0.267 850 R C -0.156 176.072 176.300 -0.119 0.000 1.009 850 R CA -0.212 55.650 56.100 -0.397 0.000 1.152 850 R CB 0.347 30.475 30.300 -0.287 0.000 1.047 850 R HN 0.508 nan 8.270 nan 0.000 0.470 851 V N -0.699 119.207 119.914 -0.014 0.000 3.253 851 V HA 0.335 4.453 4.120 -0.003 0.000 0.300 851 V C -0.661 175.658 176.094 0.374 0.000 1.398 851 V CA -0.492 61.900 62.300 0.152 0.000 1.067 851 V CB 2.610 34.529 31.823 0.160 0.000 1.102 851 V HN 1.025 nan 8.190 nan 0.000 0.455 852 T N -0.645 114.046 114.554 0.230 0.000 2.945 852 T HA 0.392 4.740 4.350 -0.003 0.000 0.286 852 T C 0.734 175.259 174.700 -0.292 0.000 1.025 852 T CA 0.295 62.468 62.100 0.121 0.000 1.039 852 T CB 1.097 69.989 68.868 0.041 0.000 1.068 852 T HN 0.731 nan 8.240 nan 0.000 0.497 853 Y N 2.886 122.578 120.300 -1.014 0.000 2.181 853 Y HA -0.249 4.299 4.550 -0.003 0.000 0.284 853 Y C 2.158 177.762 175.900 -0.493 0.000 1.179 853 Y CA 2.423 59.831 58.100 -1.153 0.000 1.179 853 Y CB -0.684 37.143 38.460 -1.055 0.000 0.973 853 Y HN 0.830 nan 8.280 nan 0.000 0.519 854 N N -0.494 118.169 118.700 -0.062 0.000 2.062 854 N HA -0.182 4.556 4.740 -0.003 0.000 0.191 854 N C 1.284 176.761 175.510 -0.055 0.000 1.042 854 N CA 1.103 54.148 53.050 -0.009 0.000 0.845 854 N CB -0.209 38.273 38.487 -0.007 0.000 1.024 854 N HN 0.321 nan 8.380 nan 0.000 0.424 855 D N 0.963 121.337 120.400 -0.042 0.000 2.311 855 D HA -0.134 4.504 4.640 -0.003 0.000 0.212 855 D C 1.660 177.952 176.300 -0.013 0.000 0.972 855 D CA 0.531 54.526 54.000 -0.008 0.000 0.887 855 D CB -0.152 40.663 40.800 0.025 0.000 0.915 855 D HN 0.320 nan 8.370 nan 0.000 0.497 856 A N 0.801 123.568 122.820 -0.088 0.000 1.832 856 A HA -0.099 4.220 4.320 -0.003 0.000 0.214 856 A C 2.541 180.061 177.584 -0.107 0.000 1.204 856 A CA 1.096 53.082 52.037 -0.085 0.000 0.606 856 A CB -0.786 18.060 19.000 -0.257 0.000 0.849 856 A HN 0.133 nan 8.150 nan 0.000 0.445 857 V N 1.308 121.099 119.914 -0.205 0.000 2.469 857 V HA -0.274 3.845 4.120 -0.003 0.000 0.251 857 V C 2.360 178.411 176.094 -0.071 0.000 1.064 857 V CA 2.313 64.528 62.300 -0.143 0.000 1.066 857 V CB -1.419 30.337 31.823 -0.113 0.000 0.667 857 V HN 0.764 nan 8.190 nan 0.000 0.461 858 N N 0.429 119.101 118.700 -0.047 0.000 2.223 858 N HA -0.164 4.575 4.740 -0.003 0.000 0.185 858 N C 1.684 177.198 175.510 0.007 0.000 1.016 858 N CA 2.088 55.128 53.050 -0.016 0.000 0.863 858 N CB -0.208 38.277 38.487 -0.003 0.000 0.983 858 N HN 0.516 nan 8.380 nan 0.000 0.429 859 T N -0.760 113.811 114.554 0.029 0.000 2.770 859 T HA -0.049 4.299 4.350 -0.003 0.000 0.258 859 T C 2.105 176.863 174.700 0.096 0.000 1.039 859 T CA 1.112 63.273 62.100 0.102 0.000 1.143 859 T CB -0.715 68.241 68.868 0.146 0.000 0.866 859 T HN 0.342 nan 8.240 nan 0.000 0.428 860 c N 2.042 120.647 118.600 0.009 0.000 2.440 860 c HA -0.065 4.503 4.570 -0.003 0.000 0.282 860 c C 2.798 176.687 174.090 -0.334 0.000 1.223 860 c CA 0.469 56.696 56.329 -0.171 0.000 1.744 860 c CB -0.733 41.706 42.510 -0.119 0.000 2.061 860 c HN 0.487 nan 8.230 nan 0.000 0.456 861 K N 1.394 121.678 120.400 -0.193 0.000 2.097 861 K HA -0.224 4.094 4.320 -0.003 0.000 0.214 861 K C 1.627 178.125 176.600 -0.170 0.000 1.052 861 K CA 1.614 57.799 56.287 -0.171 0.000 0.932 861 K CB -1.399 31.045 32.500 -0.094 0.000 0.716 861 K HN 0.638 nan 8.250 nan 0.000 0.455 862 N N 1.401 120.043 118.700 -0.097 0.000 2.003 862 N HA -0.217 4.522 4.740 -0.003 0.000 0.198 862 N C 1.827 177.327 175.510 -0.016 0.000 1.073 862 N CA 2.267 55.303 53.050 -0.023 0.000 0.875 862 N CB -0.458 38.062 38.487 0.054 0.000 1.074 862 N HN 0.234 nan 8.380 nan 0.000 0.435 863 F N 0.238 120.193 119.950 0.010 0.000 2.449 863 F HA 0.228 4.754 4.527 -0.002 0.000 0.299 863 F C 0.956 176.757 175.800 0.003 0.000 1.092 863 F CA 0.808 58.813 58.000 0.010 0.000 1.446 863 F CB -0.746 38.264 39.000 0.017 0.000 1.084 863 F HN 0.371 nan 8.300 nan 0.000 0.567 864 G N -0.834 107.549 108.800 -0.695 0.000 2.592 864 G HA2 0.470 4.428 3.960 -0.003 0.000 0.685 864 G HA3 0.470 4.428 3.960 -0.003 0.000 0.685 864 G C -0.340 174.025 174.900 -0.890 0.000 1.278 864 G CA -0.496 44.255 45.100 -0.582 0.000 0.822 864 G HN 1.898 nan 8.290 nan 0.000 0.652 865 G N 0.280 108.815 108.800 -0.442 0.000 2.690 865 G HA2 0.328 4.286 3.960 -0.003 0.000 0.686 865 G HA3 0.328 4.286 3.960 -0.003 0.000 0.686 865 G C -0.138 174.611 174.900 -0.251 0.000 1.277 865 G CA 0.211 45.116 45.100 -0.324 0.000 0.799 865 G HN 1.058 nan 8.290 nan 0.000 0.613 866 K N -0.371 119.947 120.400 -0.136 0.000 2.179 866 K HA 0.698 5.016 4.320 -0.003 0.000 0.238 866 K C 0.367 176.933 176.600 -0.057 0.000 1.033 866 K CA -0.802 55.431 56.287 -0.090 0.000 0.926 866 K CB 1.027 33.495 32.500 -0.053 0.000 1.151 866 K HN 0.448 nan 8.250 nan 0.000 0.492 867 L N 2.260 123.457 121.223 -0.044 0.000 2.399 867 L HA 0.294 4.632 4.340 -0.003 0.000 0.266 867 L C -2.251 174.626 176.870 0.012 0.000 1.114 867 L CA -1.834 52.993 54.840 -0.023 0.000 0.804 867 L CB 0.534 42.542 42.059 -0.086 0.000 1.146 867 L HN 0.463 nan 8.230 nan 0.000 0.451 868 P HA 0.024 nan 4.420 nan 0.000 0.267 868 P C -0.318 177.013 177.300 0.053 0.000 1.200 868 P CA -0.049 63.083 63.100 0.054 0.000 0.772 868 P CB 0.901 32.649 31.700 0.080 0.000 0.855 869 S N 2.414 118.139 115.700 0.041 0.000 2.106 869 S HA 0.047 4.516 4.470 -0.003 0.000 0.185 869 S C 0.958 175.591 174.600 0.056 0.000 1.399 869 S CA 0.515 58.741 58.200 0.042 0.000 1.494 869 S CB -0.698 62.517 63.200 0.026 0.000 0.576 869 S HN 0.726 nan 8.310 nan 0.000 0.391 870 S N 0.250 115.974 115.700 0.040 0.000 2.641 870 S HA 0.130 4.598 4.470 -0.003 0.000 0.251 870 S C 1.124 175.738 174.600 0.024 0.000 1.332 870 S CA -0.128 58.096 58.200 0.041 0.000 0.968 870 S CB -0.326 62.887 63.200 0.023 0.000 0.987 870 S HN 0.723 nan 8.310 nan 0.000 0.587 871 Q N 0.699 120.509 119.800 0.016 0.000 2.167 871 Q HA -0.106 4.232 4.340 -0.003 0.000 0.202 871 Q C 1.926 177.808 176.000 -0.197 0.000 0.970 871 Q CA 1.151 56.932 55.803 -0.035 0.000 0.855 871 Q CB -0.449 28.306 28.738 0.029 0.000 0.911 871 Q HN 0.651 nan 8.270 nan 0.000 0.438 872 N N 1.654 120.282 118.700 -0.120 0.000 2.036 872 N HA -0.250 4.489 4.740 -0.003 0.000 0.195 872 N C 1.660 177.095 175.510 -0.126 0.000 1.037 872 N CA 1.552 54.525 53.050 -0.129 0.000 0.855 872 N CB -0.489 37.966 38.487 -0.053 0.000 1.033 872 N HN 0.405 nan 8.380 nan 0.000 0.423 873 E N 0.200 120.360 120.200 -0.066 0.000 2.130 873 E HA -0.187 4.161 4.350 -0.003 0.000 0.196 873 E C 1.699 178.275 176.600 -0.041 0.000 0.998 873 E CA 0.902 57.284 56.400 -0.030 0.000 0.806 873 E CB -0.002 29.698 29.700 0.000 0.000 0.738 873 E HN 0.103 nan 8.360 nan 0.000 0.459 874 L N 1.167 122.329 121.223 -0.101 0.000 2.127 874 L HA -0.030 4.309 4.340 -0.003 0.000 0.203 874 L C 2.275 178.974 176.870 -0.284 0.000 1.080 874 L CA 1.855 56.644 54.840 -0.084 0.000 0.768 874 L CB -0.657 41.413 42.059 0.018 0.000 0.924 874 L HN 0.214 nan 8.230 nan 0.000 0.444 875 E N -0.566 119.169 120.200 -0.776 0.000 2.097 875 E HA -0.292 4.057 4.350 -0.003 0.000 0.196 875 E C 1.788 178.334 176.600 -0.091 0.000 1.000 875 E CA 1.557 57.458 56.400 -0.831 0.000 0.804 875 E CB 0.034 29.364 29.700 -0.617 0.000 0.740 875 E HN 0.477 nan 8.360 nan 0.000 0.454 876 N N 0.353 119.023 118.700 -0.049 0.000 2.036 876 N HA -0.172 4.566 4.740 -0.003 0.000 0.195 876 N C 2.001 177.604 175.510 0.156 0.000 1.037 876 N CA 1.532 54.618 53.050 0.060 0.000 0.855 876 N CB -0.660 37.853 38.487 0.042 0.000 1.033 876 N HN 0.077 nan 8.380 nan 0.000 0.423 877 V N 1.343 121.369 119.914 0.186 0.000 2.250 877 V HA -0.282 3.836 4.120 -0.003 0.000 0.253 877 V C 2.081 178.407 176.094 0.387 0.000 1.065 877 V CA 1.827 64.310 62.300 0.305 0.000 1.039 877 V CB -0.778 31.184 31.823 0.231 0.000 0.647 877 V HN 0.199 nan 8.190 nan 0.000 0.446 878 F N 1.230 121.323 119.950 0.238 0.000 2.161 878 F HA -0.153 4.372 4.527 -0.003 0.000 0.300 878 F C 1.670 177.580 175.800 0.183 0.000 1.089 878 F CA 1.516 59.668 58.000 0.253 0.000 1.282 878 F CB -0.140 39.059 39.000 0.331 0.000 1.010 878 F HN 0.068 nan 8.300 nan 0.000 0.485 879 K N 0.353 120.860 120.400 0.180 0.000 2.307 879 K HA 0.449 4.768 4.320 -0.003 0.000 0.240 879 K C 0.198 176.773 176.600 -0.043 0.000 1.214 879 K CA 0.438 56.743 56.287 0.030 0.000 1.149 879 K CB 0.051 32.612 32.500 0.101 0.000 1.668 879 K HN 0.362 nan 8.250 nan 0.000 0.314 880 A N 0.085 122.816 122.820 -0.149 0.000 2.011 880 A HA 0.017 4.335 4.320 -0.003 0.000 0.183 880 A C 0.118 177.326 177.584 -0.626 0.000 2.000 880 A CA -0.435 51.388 52.037 -0.356 0.000 1.623 880 A CB -0.445 18.419 19.000 -0.227 0.000 1.510 880 A HN 0.549 nan 8.150 nan 0.000 0.297 881 W N 0.440 121.681 121.300 -0.097 0.000 2.773 881 W HA 0.494 5.153 4.660 -0.003 0.000 0.297 881 W C 1.394 177.878 176.519 -0.057 0.000 1.050 881 W CA 0.604 57.942 57.345 -0.012 0.000 1.467 881 W CB 0.372 29.781 29.460 -0.086 0.000 0.977 881 W HN 1.191 nan 8.180 nan 0.000 0.573 882 G N 1.734 110.372 108.800 -0.269 0.000 2.804 882 G HA2 -0.004 3.955 3.960 -0.003 0.000 0.230 882 G HA3 -0.004 3.955 3.960 -0.003 0.000 0.230 882 G C 0.294 175.138 174.900 -0.093 0.000 1.386 882 G CA -0.527 44.101 45.100 -0.787 0.000 0.875 882 G HN 0.802 nan 8.290 nan 0.000 0.557 883 A N -0.186 122.768 122.820 0.224 0.000 2.547 883 A HA 0.479 4.798 4.320 -0.003 0.000 0.269 883 A C 1.988 179.716 177.584 0.240 0.000 1.041 883 A CA 1.435 53.690 52.037 0.363 0.000 0.855 883 A CB -0.567 18.580 19.000 0.246 0.000 0.934 883 A HN 2.543 nan 8.150 nan 0.000 0.521 884 A N 3.232 126.174 122.820 0.203 0.000 2.234 884 A HA -0.172 4.147 4.320 -0.003 0.000 0.216 884 A C 1.711 179.369 177.584 0.122 0.000 1.167 884 A CA 1.523 53.607 52.037 0.079 0.000 0.698 884 A CB -0.567 18.229 19.000 -0.340 0.000 0.779 884 A HN 1.056 nan 8.150 nan 0.000 0.475 885 N N -0.045 118.731 118.700 0.126 0.000 2.467 885 N HA -0.073 4.666 4.740 -0.003 0.000 0.184 885 N C 0.957 176.516 175.510 0.081 0.000 1.106 885 N CA 0.810 53.943 53.050 0.139 0.000 0.892 885 N CB -0.299 38.238 38.487 0.083 0.000 0.969 885 N HN 0.522 nan 8.380 nan 0.000 0.454 886 K N -0.240 120.146 120.400 -0.022 0.000 2.296 886 K HA -0.028 4.290 4.320 -0.003 0.000 0.200 886 K C -0.247 176.174 176.600 -0.298 0.000 1.048 886 K CA 0.454 56.606 56.287 -0.224 0.000 0.966 886 K CB -0.117 32.143 32.500 -0.400 0.000 0.754 886 K HN 0.272 nan 8.250 nan 0.000 0.466 887 Y N 1.717 122.080 120.300 0.106 0.000 2.336 887 Y HA 0.015 4.564 4.550 -0.002 0.000 0.335 887 Y C 1.524 177.555 175.900 0.217 0.000 1.046 887 Y CA -0.752 57.444 58.100 0.161 0.000 1.198 887 Y CB 0.926 39.498 38.460 0.186 0.000 1.182 887 Y HN -0.012 nan 8.280 nan 0.000 0.502 888 E N 2.414 122.768 120.200 0.257 0.000 2.239 888 E HA -0.408 3.941 4.350 -0.003 0.000 0.240 888 E C 1.692 178.400 176.600 0.180 0.000 1.079 888 E CA 2.525 59.031 56.400 0.177 0.000 0.991 888 E CB -0.761 29.032 29.700 0.154 0.000 0.863 888 E HN 0.770 nan 8.360 nan 0.000 0.491 889 Y N -1.099 119.254 120.300 0.088 0.000 2.348 889 Y HA -0.232 4.316 4.550 -0.003 0.000 0.285 889 Y C 0.752 176.490 175.900 -0.269 0.000 1.173 889 Y CA 1.711 59.710 58.100 -0.167 0.000 1.263 889 Y CB -0.050 38.199 38.460 -0.352 0.000 0.974 889 Y HN 0.232 nan 8.280 nan 0.000 0.547 890 Y N -1.487 118.810 120.300 -0.004 0.000 2.706 890 Y HA 0.299 4.847 4.550 -0.003 0.000 0.255 890 Y C 1.202 177.074 175.900 -0.046 0.000 1.163 890 Y CA -0.961 57.092 58.100 -0.077 0.000 1.174 890 Y CB -0.158 38.329 38.460 0.046 0.000 1.200 890 Y HN -0.168 nan 8.280 nan 0.000 0.544 891 K N 0.368 120.818 120.400 0.083 0.000 2.616 891 K HA -0.056 4.262 4.320 -0.003 0.000 0.192 891 K C 1.262 177.863 176.600 0.000 0.000 1.031 891 K CA 1.251 57.563 56.287 0.042 0.000 1.004 891 K CB 0.081 32.594 32.500 0.022 0.000 0.810 891 K HN 0.416 nan 8.250 nan 0.000 0.497 892 S N -1.933 113.753 115.700 -0.023 0.000 2.727 892 S HA 0.071 4.539 4.470 -0.003 0.000 0.249 892 S C 0.690 175.273 174.600 -0.027 0.000 1.079 892 S CA -0.525 57.653 58.200 -0.036 0.000 0.912 892 S CB 0.487 63.647 63.200 -0.068 0.000 0.861 892 S HN -0.073 nan 8.310 nan 0.000 0.484 893 S N 3.190 118.872 115.700 -0.029 0.000 2.503 893 S HA 0.179 4.647 4.470 -0.003 0.000 0.317 893 S C 0.817 175.411 174.600 -0.010 0.000 1.162 893 S CA -0.323 57.857 58.200 -0.032 0.000 1.124 893 S CB 0.365 63.523 63.200 -0.070 0.000 1.207 893 S HN 0.460 nan 8.310 nan 0.000 0.538 894 Q N 1.410 121.206 119.800 -0.007 0.000 2.439 894 Q HA -0.043 4.295 4.340 -0.003 0.000 0.211 894 Q C 0.845 176.839 176.000 -0.010 0.000 0.978 894 Q CA 0.652 56.454 55.803 -0.003 0.000 0.897 894 Q CB 0.120 28.857 28.738 -0.001 0.000 0.956 894 Q HN 0.549 nan 8.270 nan 0.000 0.483 895 T N -0.463 114.081 114.554 -0.016 0.000 2.993 895 T HA 0.526 4.874 4.350 -0.003 0.000 0.312 895 T C -1.285 173.370 174.700 -0.076 0.000 1.115 895 T CA -0.629 61.458 62.100 -0.022 0.000 1.027 895 T CB 0.969 69.851 68.868 0.023 0.000 1.116 895 T HN 0.092 nan 8.240 nan 0.000 0.464 896 I N 5.326 125.843 120.570 -0.090 0.000 2.931 896 I HA 0.330 4.499 4.170 -0.003 0.000 0.322 896 I C -0.204 175.889 176.117 -0.039 0.000 1.446 896 I CA -0.621 60.584 61.300 -0.158 0.000 0.825 896 I CB 0.794 38.715 38.000 -0.132 0.000 2.195 896 I HN 0.526 nan 8.210 nan 0.000 0.608 897 I N 2.167 122.764 120.570 0.045 0.000 2.598 897 I HA 0.080 4.248 4.170 -0.003 0.000 0.284 897 I C 0.310 176.429 176.117 0.004 0.000 1.140 897 I CA 1.169 62.452 61.300 -0.028 0.000 1.420 897 I CB 0.532 38.483 38.000 -0.082 0.000 1.387 897 I HN 0.206 nan 8.210 nan 0.000 0.553 898 S N 6.202 121.886 115.700 -0.025 0.000 2.532 898 S HA 0.433 4.902 4.470 -0.003 0.000 0.301 898 S C -1.157 173.444 174.600 0.002 0.000 1.083 898 S CA -0.517 57.695 58.200 0.021 0.000 1.025 898 S CB 0.781 64.055 63.200 0.124 0.000 1.056 898 S HN 0.582 nan 8.310 nan 0.000 0.494 899 W N 1.782 123.140 121.300 0.098 0.000 2.216 899 W HA 0.439 5.099 4.660 -0.001 0.000 0.326 899 W C -0.026 176.520 176.519 0.044 0.000 1.319 899 W CA -0.356 57.021 57.345 0.054 0.000 1.213 899 W CB 0.507 29.935 29.460 -0.054 0.000 1.171 899 W HN 0.308 nan 8.180 nan 0.000 0.557 900 V N 1.895 122.058 119.914 0.415 0.000 3.234 900 V HA 0.251 4.370 4.120 -0.003 0.000 0.317 900 V C 0.022 176.283 176.094 0.279 0.000 1.147 900 V CA -1.161 61.299 62.300 0.266 0.000 1.037 900 V CB 1.481 33.445 31.823 0.234 0.000 1.148 900 V HN 0.380 nan 8.190 nan 0.000 0.455 901 Q N 0.965 120.891 119.800 0.210 0.000 2.421 901 Q HA 0.127 4.466 4.340 -0.003 0.000 0.255 901 Q C -0.320 175.867 176.000 0.311 0.000 1.013 901 Q CA 0.552 56.501 55.803 0.243 0.000 0.895 901 Q CB 0.482 29.305 28.738 0.142 0.000 1.271 901 Q HN 0.667 nan 8.270 nan 0.000 0.460 902 Q N 1.832 121.825 119.800 0.322 0.000 2.390 902 Q HA 0.254 4.593 4.340 -0.003 0.000 0.249 902 Q C -0.540 175.479 176.000 0.032 0.000 0.996 902 Q CA -0.372 55.474 55.803 0.073 0.000 0.899 902 Q CB 0.529 29.074 28.738 -0.321 0.000 1.216 902 Q HN 0.901 nan 8.270 nan 0.000 0.465 903 T N 0.305 114.881 114.554 0.036 0.000 2.663 903 T HA 0.083 4.432 4.350 -0.003 0.000 0.325 903 T C 1.304 176.000 174.700 -0.006 0.000 1.059 903 T CA 0.175 62.288 62.100 0.023 0.000 1.039 903 T CB 0.665 69.549 68.868 0.027 0.000 0.996 903 T HN 0.648 nan 8.240 nan 0.000 0.539 904 A N 0.403 123.221 122.820 -0.003 0.000 1.883 904 A HA -0.114 4.204 4.320 -0.003 0.000 0.217 904 A C 2.420 179.990 177.584 -0.022 0.000 1.186 904 A CA 2.118 54.147 52.037 -0.013 0.000 0.624 904 A CB -1.303 17.693 19.000 -0.006 0.000 0.822 904 A HN 0.878 nan 8.150 nan 0.000 0.444 905 Q N -0.006 119.785 119.800 -0.015 0.000 2.137 905 Q HA -0.105 4.233 4.340 -0.003 0.000 0.198 905 Q C 1.291 177.275 176.000 -0.028 0.000 0.960 905 Q CA 1.811 57.604 55.803 -0.017 0.000 0.847 905 Q CB -0.389 28.346 28.738 -0.006 0.000 0.915 905 Q HN 0.596 nan 8.270 nan 0.000 0.448 906 D N 0.288 120.671 120.400 -0.028 0.000 2.116 906 D HA -0.198 4.440 4.640 -0.003 0.000 0.193 906 D C 1.619 177.861 176.300 -0.097 0.000 0.998 906 D CA 1.704 55.677 54.000 -0.046 0.000 0.836 906 D CB -0.549 40.230 40.800 -0.036 0.000 0.951 906 D HN 0.388 nan 8.370 nan 0.000 0.449 907 A N 1.292 124.042 122.820 -0.118 0.000 1.859 907 A HA -0.325 3.993 4.320 -0.003 0.000 0.218 907 A C 2.055 179.576 177.584 -0.105 0.000 1.209 907 A CA 2.391 54.340 52.037 -0.146 0.000 0.639 907 A CB -0.694 18.239 19.000 -0.112 0.000 0.835 907 A HN 0.211 nan 8.150 nan 0.000 0.450 908 K N -0.303 120.056 120.400 -0.069 0.000 2.020 908 K HA -0.136 4.182 4.320 -0.003 0.000 0.212 908 K C 2.144 178.716 176.600 -0.046 0.000 1.050 908 K CA 1.770 58.028 56.287 -0.050 0.000 0.929 908 K CB -0.375 32.105 32.500 -0.034 0.000 0.714 908 K HN 0.418 nan 8.250 nan 0.000 0.443 909 S N -0.200 115.476 115.700 -0.041 0.000 2.547 909 S HA -0.009 4.460 4.470 -0.003 0.000 0.235 909 S C 1.080 175.658 174.600 -0.037 0.000 0.980 909 S CA 0.812 58.994 58.200 -0.029 0.000 0.941 909 S CB -0.150 63.040 63.200 -0.016 0.000 0.763 909 S HN 0.631 nan 8.310 nan 0.000 0.532 910 G N 1.278 110.037 108.800 -0.068 0.000 2.249 910 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.273 910 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.273 910 G C 0.104 174.959 174.900 -0.074 0.000 1.036 910 G CA 0.480 45.529 45.100 -0.086 0.000 0.824 910 G HN 1.017 nan 8.290 nan 0.000 0.504 911 V N -4.624 115.248 119.914 -0.071 0.000 3.167 911 V HA 1.063 5.181 4.120 -0.003 0.000 0.310 911 V C 0.154 176.249 176.094 0.001 0.000 1.207 911 V CA -0.367 61.932 62.300 -0.002 0.000 1.059 911 V CB 1.619 33.471 31.823 0.048 0.000 1.079 911 V HN 1.884 nan 8.190 nan 0.000 0.446 912 A N 0.364 123.288 122.820 0.173 0.000 2.524 912 A HA 0.988 5.307 4.320 -0.003 0.000 0.289 912 A C -0.388 177.391 177.584 0.325 0.000 1.248 912 A CA -0.433 51.774 52.037 0.284 0.000 0.712 912 A CB 1.435 20.749 19.000 0.522 0.000 1.312 912 A HN 1.223 nan 8.150 nan 0.000 0.441 913 S N -0.382 115.520 115.700 0.336 0.000 2.648 913 S HA 0.869 5.337 4.470 -0.003 0.000 0.305 913 S C -0.587 174.160 174.600 0.244 0.000 1.094 913 S CA -0.065 58.275 58.200 0.234 0.000 0.983 913 S CB 1.731 65.038 63.200 0.177 0.000 1.101 913 S HN 1.346 nan 8.310 nan 0.000 0.514 914 T N -0.301 114.335 114.554 0.136 0.000 2.993 914 T HA 0.598 4.947 4.350 -0.003 0.000 0.312 914 T C -1.619 173.145 174.700 0.106 0.000 1.115 914 T CA -0.568 61.577 62.100 0.075 0.000 1.027 914 T CB 1.029 69.825 68.868 -0.120 0.000 1.116 914 T HN 0.498 nan 8.240 nan 0.000 0.464 915 Y N 1.494 121.789 120.300 -0.007 0.000 2.429 915 Y HA 0.565 5.113 4.550 -0.003 0.000 0.342 915 Y C -0.618 175.260 175.900 -0.038 0.000 1.004 915 Y CA -0.953 57.135 58.100 -0.021 0.000 1.075 915 Y CB 1.786 40.250 38.460 0.007 0.000 1.214 915 Y HN 0.834 nan 8.280 nan 0.000 0.455 916 D N 5.656 125.661 120.400 -0.659 0.000 2.280 916 D HA 0.186 4.824 4.640 -0.003 0.000 0.236 916 D C 0.335 176.392 176.300 -0.405 0.000 1.082 916 D CA -0.130 53.625 54.000 -0.408 0.000 0.834 916 D CB 1.369 41.951 40.800 -0.364 0.000 1.100 916 D HN 0.816 nan 8.370 nan 0.000 0.486 917 L N 3.120 124.290 121.223 -0.087 0.000 2.650 917 L HA -0.015 4.324 4.340 -0.003 0.000 0.235 917 L C 1.311 178.241 176.870 0.101 0.000 1.149 917 L CA 0.084 54.972 54.840 0.081 0.000 0.887 917 L CB 0.260 42.374 42.059 0.091 0.000 1.021 917 L HN 0.314 nan 8.230 nan 0.000 0.441 918 V N -1.559 118.332 119.914 -0.038 0.000 3.161 918 V HA -0.021 4.098 4.120 -0.003 0.000 0.221 918 V C 1.733 177.780 176.094 -0.078 0.000 1.296 918 V CA 0.373 62.688 62.300 0.025 0.000 1.306 918 V CB 0.297 32.121 31.823 0.002 0.000 1.171 918 V HN 0.226 nan 8.190 nan 0.000 0.513 919 K N -0.238 120.050 120.400 -0.186 0.000 2.400 919 K HA 0.181 4.499 4.320 -0.003 0.000 0.194 919 K C 1.038 177.393 176.600 -0.408 0.000 1.033 919 K CA 0.407 56.562 56.287 -0.221 0.000 1.021 919 K CB 0.253 32.655 32.500 -0.164 0.000 0.808 919 K HN 0.445 nan 8.250 nan 0.000 0.505 920 Q N -0.635 118.768 119.800 -0.661 0.000 2.860 920 Q HA -0.329 4.009 4.340 -0.003 0.000 0.195 920 Q C -0.092 175.405 176.000 -0.838 0.000 2.836 920 Q CA 1.369 56.544 55.803 -1.047 0.000 0.235 920 Q CB -1.608 26.651 28.738 -0.798 0.000 0.228 920 Q HN 0.454 nan 8.270 nan 0.000 0.425 921 N N 3.154 121.591 118.700 -0.438 0.000 2.837 921 N HA -0.120 4.619 4.740 -0.003 0.000 0.293 921 N C -2.558 172.823 175.510 -0.216 0.000 1.035 921 N CA 0.966 53.864 53.050 -0.253 0.000 0.831 921 N CB 0.179 38.550 38.487 -0.195 0.000 0.957 921 N HN 0.268 nan 8.380 nan 0.000 0.594 922 P HA 0.097 nan 4.420 nan 0.000 0.271 922 P C -0.330 176.979 177.300 0.016 0.000 1.220 922 P CA 0.236 63.357 63.100 0.036 0.000 0.768 922 P CB 0.730 32.536 31.700 0.176 0.000 0.848 923 L N 3.145 124.384 121.223 0.027 0.000 2.327 923 L HA 0.560 4.899 4.340 -0.003 0.000 0.258 923 L C 0.311 177.213 176.870 0.054 0.000 1.024 923 L CA -0.876 53.977 54.840 0.020 0.000 0.825 923 L CB 2.191 44.242 42.059 -0.014 0.000 1.386 923 L HN 0.347 nan 8.230 nan 0.000 0.417 924 N N 0.385 119.116 118.700 0.051 0.000 2.697 924 N HA 0.342 5.080 4.740 -0.003 0.000 0.272 924 N C -1.087 174.464 175.510 0.069 0.000 1.381 924 N CA -0.684 52.408 53.050 0.071 0.000 0.797 924 N CB 1.595 40.119 38.487 0.061 0.000 1.523 924 N HN 0.563 nan 8.380 nan 0.000 0.518 925 N N 0.323 119.071 118.700 0.080 0.000 2.714 925 N HA -0.155 4.584 4.740 -0.003 0.000 0.253 925 N C -0.808 174.755 175.510 0.089 0.000 1.024 925 N CA 0.676 53.769 53.050 0.072 0.000 0.726 925 N CB -1.045 37.470 38.487 0.046 0.000 0.908 925 N HN 0.408 nan 8.380 nan 0.000 0.542 926 I N -0.053 120.603 120.570 0.144 0.000 2.488 926 I HA 0.184 4.352 4.170 -0.003 0.000 0.299 926 I C 1.158 177.415 176.117 0.234 0.000 0.984 926 I CA -0.787 60.617 61.300 0.174 0.000 1.250 926 I CB 1.060 39.173 38.000 0.188 0.000 1.389 926 I HN -0.161 nan 8.210 nan 0.000 0.488 927 K N 4.191 124.713 120.400 0.203 0.000 2.405 927 K HA 0.039 4.357 4.320 -0.003 0.000 0.276 927 K C 0.888 177.652 176.600 0.273 0.000 1.099 927 K CA 0.048 56.444 56.287 0.182 0.000 1.120 927 K CB 0.320 32.905 32.500 0.142 0.000 0.877 927 K HN 0.749 nan 8.250 nan 0.000 0.472 928 A N 2.736 125.618 122.820 0.104 0.000 2.066 928 A HA -0.140 4.178 4.320 -0.003 0.000 0.218 928 A C 2.002 179.533 177.584 -0.089 0.000 1.157 928 A CA 1.735 53.721 52.037 -0.085 0.000 0.670 928 A CB -0.125 18.735 19.000 -0.232 0.000 0.804 928 A HN 0.712 nan 8.150 nan 0.000 0.453 929 S N -0.432 115.271 115.700 0.005 0.000 2.412 929 S HA 0.066 4.535 4.470 -0.003 0.000 0.223 929 S C 0.713 175.355 174.600 0.070 0.000 1.048 929 S CA -0.110 58.097 58.200 0.011 0.000 0.954 929 S CB -0.350 62.851 63.200 0.002 0.000 0.840 929 S HN 0.582 nan 8.310 nan 0.000 0.503 930 E N 1.944 122.211 120.200 0.111 0.000 2.398 930 E HA 0.140 4.489 4.350 -0.003 0.000 0.263 930 E C -0.502 176.215 176.600 0.196 0.000 1.046 930 E CA -0.143 56.330 56.400 0.121 0.000 0.908 930 E CB 0.527 30.287 29.700 0.099 0.000 0.963 930 E HN 0.286 nan 8.360 nan 0.000 0.431 931 S N 2.764 118.543 115.700 0.132 0.000 4.027 931 S HA -0.002 4.466 4.470 -0.003 0.000 0.188 931 S C 0.582 175.229 174.600 0.079 0.000 1.230 931 S CA -0.186 58.092 58.200 0.131 0.000 0.920 931 S CB -0.607 62.622 63.200 0.048 0.000 1.577 931 S HN 0.353 nan 8.310 nan 0.000 0.445 932 N N 1.794 120.593 118.700 0.165 0.000 2.336 932 N HA 0.179 4.918 4.740 -0.003 0.000 0.177 932 N C 0.725 176.029 175.510 -0.344 0.000 1.018 932 N CA 0.718 53.732 53.050 -0.059 0.000 0.878 932 N CB 0.066 38.541 38.487 -0.020 0.000 0.997 932 N HN 0.606 nan 8.380 nan 0.000 0.433 933 A N -0.510 121.954 122.820 -0.594 0.000 2.616 933 A HA 0.690 5.008 4.320 -0.003 0.000 0.253 933 A C -1.289 175.996 177.584 -0.498 0.000 1.239 933 A CA -0.398 51.143 52.037 -0.828 0.000 0.914 933 A CB 0.361 18.325 19.000 -1.726 0.000 1.454 933 A HN 0.073 nan 8.150 nan 0.000 0.460 934 Y N -1.366 118.784 120.300 -0.251 0.000 2.487 934 Y HA 0.547 5.096 4.550 -0.003 0.000 0.337 934 Y C 0.658 176.640 175.900 0.136 0.000 1.076 934 Y CA -0.152 57.950 58.100 0.003 0.000 1.115 934 Y CB 1.956 40.417 38.460 0.002 0.000 1.235 934 Y HN 0.687 nan 8.280 nan 0.000 0.468 935 A N 1.783 124.825 122.820 0.369 0.000 2.807 935 A HA 0.360 4.678 4.320 -0.003 0.000 0.307 935 A C -0.130 177.606 177.584 0.254 0.000 1.532 935 A CA -0.392 51.825 52.037 0.299 0.000 1.215 935 A CB -1.306 17.841 19.000 0.245 0.000 1.127 935 A HN 0.654 nan 8.150 nan 0.000 0.543 936 T N -0.445 114.248 114.554 0.232 0.000 2.781 936 T HA 0.478 4.826 4.350 -0.003 0.000 0.305 936 T C -0.146 174.665 174.700 0.185 0.000 1.001 936 T CA -0.655 61.562 62.100 0.195 0.000 0.950 936 T CB 0.067 69.035 68.868 0.166 0.000 0.955 936 T HN 0.429 nan 8.240 nan 0.000 0.471 937 c N 4.029 122.766 118.600 0.228 0.000 2.365 937 c HA 0.772 5.340 4.570 -0.003 0.000 0.351 937 c C 0.916 175.118 174.090 0.187 0.000 1.240 937 c CA -0.968 55.495 56.329 0.223 0.000 2.062 937 c CB 0.379 43.117 42.510 0.380 0.000 2.387 937 c HN 0.913 nan 8.230 nan 0.000 0.537 938 V N 1.258 121.234 119.914 0.104 0.000 2.612 938 V HA 0.718 4.836 4.120 -0.003 0.000 0.301 938 V C -0.048 176.070 176.094 0.041 0.000 1.046 938 V CA -0.654 61.687 62.300 0.067 0.000 0.946 938 V CB 1.155 33.001 31.823 0.037 0.000 1.003 938 V HN 1.096 nan 8.190 nan 0.000 0.459 939 K N 0.000 120.412 120.400 0.020 0.000 2.780 939 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 939 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 939 K CB 0.000 32.477 32.500 -0.038 0.000 1.064 939 K HN 0.000 nan 8.250 nan 0.000 0.543