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 1xcq_1_D DATA FIRST_RESID 1 DATA SEQUENCE QIQLVQSGPE LKKPGETVKI ScKASGYTFT DFSMHWVNQA PGKGLNWMGW DATA SEQUENCE VNTETGEPTY ADDFKGRFAF SLETSASTAY LQINSLKNED TATYFcARFL DATA SEQUENCE LRQYFDVWGA GTTVTVSSAK TTPPSVYPLA PGSAAQTNSM VTLGcLVKGY DATA SEQUENCE FPEPVTVTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS STWPSETVTc DATA SEQUENCE NVAHPASSTK VDKKIVPR 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.988 176.000 -0.020 0.000 1.003 1 Q CA 0.000 55.793 55.803 -0.016 0.000 1.022 1 Q CB 0.000 28.722 28.738 -0.027 0.000 1.108 2 I N 2.707 123.244 120.570 -0.054 0.000 2.282 2 I HA 0.308 4.478 4.170 0.001 0.000 0.290 2 I C -0.008 176.025 176.117 -0.141 0.000 1.090 2 I CA 0.034 61.272 61.300 -0.104 0.000 1.231 2 I CB 0.885 38.741 38.000 -0.240 0.000 1.434 2 I HN 0.364 nan 8.210 nan 0.000 0.487 3 Q N 6.399 126.148 119.800 -0.085 0.000 2.633 3 Q HA 0.769 5.110 4.340 0.001 0.000 0.292 3 Q C -1.621 174.328 176.000 -0.084 0.000 1.089 3 Q CA -0.910 54.843 55.803 -0.084 0.000 0.811 3 Q CB 2.796 31.506 28.738 -0.047 0.000 1.472 3 Q HN 0.543 nan 8.270 nan 0.000 0.464 4 L N 1.619 122.796 121.223 -0.078 0.000 2.555 4 L HA 0.457 4.798 4.340 0.001 0.000 0.264 4 L C -1.140 175.703 176.870 -0.044 0.000 0.972 4 L CA -0.795 53.997 54.840 -0.080 0.000 0.876 4 L CB 1.765 43.746 42.059 -0.129 0.000 1.216 4 L HN 0.308 nan 8.230 nan 0.000 0.415 5 V N 2.138 122.031 119.914 -0.035 0.000 2.532 5 V HA 0.486 4.607 4.120 0.001 0.000 0.295 5 V C -0.194 175.894 176.094 -0.011 0.000 1.041 5 V CA -0.430 61.862 62.300 -0.013 0.000 0.926 5 V CB 2.074 33.889 31.823 -0.012 0.000 0.992 5 V HN 0.740 nan 8.190 nan 0.000 0.457 6 Q N 0.957 120.765 119.800 0.014 0.000 2.399 6 Q HA 0.480 4.821 4.340 0.001 0.000 0.276 6 Q C -0.299 175.718 176.000 0.030 0.000 1.098 6 Q CA -0.715 55.106 55.803 0.031 0.000 0.827 6 Q CB 2.222 31.011 28.738 0.084 0.000 1.386 6 Q HN 0.934 nan 8.270 nan 0.000 0.443 7 S N 0.631 116.349 115.700 0.029 0.000 2.673 7 S HA 0.061 4.532 4.470 0.001 0.000 0.308 7 S C 0.724 175.341 174.600 0.029 0.000 1.246 7 S CA -0.177 58.036 58.200 0.023 0.000 1.077 7 S CB 0.075 63.290 63.200 0.025 0.000 0.814 7 S HN 0.760 nan 8.310 nan 0.000 0.503 8 G N 3.992 112.800 108.800 0.015 0.000 2.313 8 G HA2 0.260 4.220 3.960 0.001 0.000 0.283 8 G HA3 0.260 4.220 3.960 0.001 0.000 0.283 8 G C -2.242 172.659 174.900 0.002 0.000 1.476 8 G CA -1.119 43.985 45.100 0.006 0.000 1.054 8 G HN 0.566 nan 8.290 nan 0.000 0.550 9 P HA 0.138 nan 4.420 nan 0.000 0.271 9 P C -0.368 176.923 177.300 -0.014 0.000 1.233 9 P CA 0.684 63.765 63.100 -0.032 0.000 0.795 9 P CB 0.448 32.104 31.700 -0.073 0.000 0.936 10 E N 0.775 120.968 120.200 -0.012 0.000 2.381 10 E HA 0.409 4.759 4.350 0.001 0.000 0.286 10 E C -1.660 174.945 176.600 0.008 0.000 0.960 10 E CA -0.429 55.972 56.400 0.002 0.000 0.793 10 E CB 1.649 31.351 29.700 0.003 0.000 1.225 10 E HN 0.243 nan 8.360 nan 0.000 0.420 11 L N 2.824 124.061 121.223 0.023 0.000 2.611 11 L HA 0.468 4.808 4.340 0.001 0.000 0.263 11 L C -1.505 175.403 176.870 0.064 0.000 0.969 11 L CA -0.435 54.438 54.840 0.055 0.000 0.894 11 L CB 1.042 43.146 42.059 0.075 0.000 1.229 11 L HN 0.386 nan 8.230 nan 0.000 0.416 12 K N 3.196 123.634 120.400 0.063 0.000 2.261 12 K HA 0.632 4.952 4.320 0.001 0.000 0.242 12 K C -0.869 175.764 176.600 0.054 0.000 1.083 12 K CA -0.790 55.524 56.287 0.045 0.000 0.880 12 K CB 2.063 34.570 32.500 0.012 0.000 1.353 12 K HN 0.491 nan 8.250 nan 0.000 0.486 13 K N 2.141 122.557 120.400 0.028 0.000 2.221 13 K HA 0.327 4.647 4.320 0.001 0.000 0.258 13 K C -2.372 174.230 176.600 0.004 0.000 0.944 13 K CA -1.908 54.392 56.287 0.021 0.000 0.823 13 K CB 1.375 33.883 32.500 0.013 0.000 1.113 13 K HN 0.285 nan 8.250 nan 0.000 0.431 14 P HA -0.212 nan 4.420 nan 0.000 0.227 14 P C 0.368 177.657 177.300 -0.019 0.000 1.036 14 P CA 1.246 64.343 63.100 -0.006 0.000 1.080 14 P CB -0.015 31.682 31.700 -0.005 0.000 1.046 15 G N 2.999 111.779 108.800 -0.032 0.000 3.753 15 G HA2 -0.152 3.809 3.960 0.001 0.000 0.196 15 G HA3 -0.152 3.809 3.960 0.001 0.000 0.196 15 G C 0.244 175.113 174.900 -0.052 0.000 1.538 15 G CA -0.306 44.768 45.100 -0.043 0.000 1.040 15 G HN 0.458 nan 8.290 nan 0.000 0.427 16 E N 0.648 120.822 120.200 -0.042 0.000 3.271 16 E HA 0.425 4.776 4.350 0.001 0.000 0.332 16 E C 0.567 177.125 176.600 -0.070 0.000 1.505 16 E CA 1.058 57.429 56.400 -0.049 0.000 1.676 16 E CB 0.071 29.752 29.700 -0.032 0.000 1.053 16 E HN 0.656 nan 8.360 nan 0.000 0.687 17 T N -2.266 112.245 114.554 -0.071 0.000 2.991 17 T HA 0.461 4.811 4.350 0.001 0.000 0.303 17 T C -0.908 173.744 174.700 -0.079 0.000 1.015 17 T CA -0.946 61.097 62.100 -0.095 0.000 1.007 17 T CB 1.153 69.956 68.868 -0.109 0.000 1.034 17 T HN 0.262 nan 8.240 nan 0.000 0.446 18 V N 2.625 122.484 119.914 -0.091 0.000 2.713 18 V HA 0.808 4.929 4.120 0.001 0.000 0.307 18 V C -0.613 175.437 176.094 -0.073 0.000 1.052 18 V CA -0.733 61.527 62.300 -0.068 0.000 0.967 18 V CB 1.576 33.354 31.823 -0.075 0.000 1.019 18 V HN 1.111 nan 8.190 nan 0.000 0.459 19 K N 6.144 126.543 120.400 -0.001 0.000 2.565 19 K HA 0.494 4.815 4.320 0.001 0.000 0.249 19 K C -0.922 175.771 176.600 0.154 0.000 0.958 19 K CA -0.656 55.669 56.287 0.063 0.000 0.806 19 K CB 1.531 34.093 32.500 0.104 0.000 1.194 19 K HN 0.783 nan 8.250 nan 0.000 0.434 20 I N 0.531 121.167 120.570 0.110 0.000 2.566 20 I HA 0.504 4.674 4.170 0.001 0.000 0.303 20 I C -0.106 175.973 176.117 -0.064 0.000 0.983 20 I CA -0.651 60.680 61.300 0.052 0.000 1.235 20 I CB 1.799 39.825 38.000 0.044 0.000 1.386 20 I HN 0.515 nan 8.210 nan 0.000 0.494 21 S N 3.859 119.497 115.700 -0.103 0.000 2.532 21 S HA 0.654 5.124 4.470 0.001 0.000 0.299 21 S C -0.874 173.696 174.600 -0.050 0.000 1.105 21 S CA -0.688 57.330 58.200 -0.304 0.000 1.018 21 S CB 1.446 64.444 63.200 -0.336 0.000 1.021 21 S HN 0.960 nan 8.310 nan 0.000 0.483 22 c N 4.563 123.131 118.600 -0.054 0.000 2.892 22 c HA 0.569 5.140 4.570 0.001 0.000 0.360 22 c C -0.727 173.317 174.090 -0.077 0.000 1.054 22 c CA -0.461 55.834 56.329 -0.057 0.000 1.326 22 c CB -0.007 42.416 42.510 -0.146 0.000 1.806 22 c HN 1.093 nan 8.230 nan 0.000 0.490 23 K N 4.194 124.548 120.400 -0.077 0.000 2.159 23 K HA 0.774 5.095 4.320 0.001 0.000 0.266 23 K C 0.147 176.685 176.600 -0.102 0.000 0.975 23 K CA -0.099 56.151 56.287 -0.061 0.000 0.865 23 K CB 1.668 34.152 32.500 -0.026 0.000 1.087 23 K HN 0.824 nan 8.250 nan 0.000 0.446 24 A N 1.995 124.714 122.820 -0.168 0.000 2.286 24 A HA 0.476 4.797 4.320 0.001 0.000 0.286 24 A C -0.589 176.953 177.584 -0.070 0.000 1.097 24 A CA -0.349 51.570 52.037 -0.197 0.000 0.821 24 A CB 1.047 19.686 19.000 -0.601 0.000 1.076 24 A HN 0.652 nan 8.150 nan 0.000 0.490 25 S N -0.918 114.842 115.700 0.100 0.000 2.535 25 S HA 0.543 5.014 4.470 0.001 0.000 0.272 25 S C 0.258 174.963 174.600 0.175 0.000 1.149 25 S CA 0.706 58.956 58.200 0.083 0.000 0.888 25 S CB 0.895 64.109 63.200 0.023 0.000 1.110 25 S HN 2.691 nan 8.310 nan 0.000 0.463 26 G N 1.864 110.737 108.800 0.121 0.000 2.159 26 G HA2 -0.182 3.779 3.960 0.001 0.000 0.256 26 G HA3 -0.182 3.779 3.960 0.001 0.000 0.256 26 G C -0.313 174.696 174.900 0.182 0.000 0.977 26 G CA 1.267 46.434 45.100 0.111 0.000 0.652 26 G HN 1.895 nan 8.290 nan 0.000 0.531 27 Y N -1.380 118.885 120.300 -0.058 0.000 2.728 27 Y HA 0.804 5.354 4.550 0.001 0.000 0.330 27 Y C 0.479 176.398 175.900 0.031 0.000 1.234 27 Y CA -0.867 57.213 58.100 -0.033 0.000 1.070 27 Y CB 0.095 38.476 38.460 -0.131 0.000 1.300 27 Y HN 0.608 nan 8.280 nan 0.000 0.467 28 T N -1.770 112.831 114.554 0.078 0.000 2.753 28 T HA 0.413 4.764 4.350 0.001 0.000 0.309 28 T C -0.683 173.897 174.700 -0.200 0.000 1.043 28 T CA 0.222 62.318 62.100 -0.006 0.000 0.964 28 T CB 0.761 69.734 68.868 0.175 0.000 1.206 28 T HN 0.889 nan 8.240 nan 0.000 0.528 29 F N -0.167 119.675 119.950 -0.179 0.000 2.413 29 F HA 0.372 4.900 4.527 0.001 0.000 0.377 29 F C 0.679 176.506 175.800 0.045 0.000 1.427 29 F CA -0.738 57.187 58.000 -0.125 0.000 1.050 29 F CB 0.310 39.104 39.000 -0.343 0.000 1.526 29 F HN 0.772 nan 8.300 nan 0.000 0.495 30 T N -1.257 113.319 114.554 0.037 0.000 3.058 30 T HA 0.266 4.617 4.350 0.001 0.000 0.278 30 T C -0.154 174.531 174.700 -0.024 0.000 0.974 30 T CA 0.282 62.320 62.100 -0.104 0.000 0.893 30 T CB -0.033 68.800 68.868 -0.058 0.000 1.138 30 T HN 0.203 nan 8.240 nan 0.000 0.529 31 D N 1.044 121.507 120.400 0.106 0.000 2.772 31 D HA 0.343 4.984 4.640 0.001 0.000 0.326 31 D C -1.269 174.862 176.300 -0.281 0.000 1.207 31 D CA -0.133 53.825 54.000 -0.070 0.000 0.777 31 D CB 0.475 41.187 40.800 -0.147 0.000 1.169 31 D HN 0.265 nan 8.370 nan 0.000 0.506 32 F N -0.033 120.061 119.950 0.240 0.000 2.725 32 F HA 0.140 4.668 4.527 0.001 0.000 0.309 32 F C -0.495 175.545 175.800 0.400 0.000 1.132 32 F CA -0.704 57.493 58.000 0.328 0.000 0.957 32 F CB 1.495 40.773 39.000 0.463 0.000 1.286 32 F HN -0.293 nan 8.300 nan 0.000 0.440 33 S N 2.259 118.351 115.700 0.654 0.000 2.489 33 S HA 0.709 5.180 4.470 0.001 0.000 0.291 33 S C -0.825 174.170 174.600 0.658 0.000 1.151 33 S CA -0.542 58.070 58.200 0.688 0.000 1.082 33 S CB 1.621 65.305 63.200 0.807 0.000 1.019 33 S HN 0.510 nan 8.310 nan 0.000 0.492 34 M N 3.693 123.630 119.600 0.561 0.000 2.227 34 M HA 0.417 4.898 4.480 0.001 0.000 0.335 34 M C -1.001 175.414 176.300 0.191 0.000 1.053 34 M CA -0.057 55.416 55.300 0.289 0.000 0.973 34 M CB 0.510 33.208 32.600 0.164 0.000 1.623 34 M HN 0.779 nan 8.290 nan 0.000 0.434 35 H N 2.315 121.235 119.070 -0.250 0.000 2.737 35 H HA 0.579 5.136 4.556 0.001 0.000 0.358 35 H C -1.575 173.369 175.328 -0.640 0.000 1.187 35 H CA -0.825 55.069 56.048 -0.256 0.000 1.221 35 H CB 1.565 31.357 29.762 0.049 0.000 1.799 35 H HN 0.698 nan 8.280 nan 0.000 0.568 36 W N 0.711 121.938 121.300 -0.123 0.000 2.839 36 W HA 0.510 5.170 4.660 0.001 0.000 0.334 36 W C -1.336 175.127 176.519 -0.093 0.000 1.064 36 W CA -0.521 56.815 57.345 -0.014 0.000 1.236 36 W CB 1.720 31.298 29.460 0.197 0.000 1.405 36 W HN 0.157 nan 8.180 nan 0.000 0.478 37 V N 4.509 124.553 119.914 0.216 0.000 2.733 37 V HA 0.375 4.495 4.120 0.001 0.000 0.306 37 V C -0.302 175.894 176.094 0.170 0.000 1.084 37 V CA -1.044 61.349 62.300 0.156 0.000 0.905 37 V CB 1.639 33.612 31.823 0.250 0.000 1.010 37 V HN 0.630 nan 8.190 nan 0.000 0.424 38 N N 3.930 122.621 118.700 -0.015 0.000 2.502 38 N HA 0.578 5.319 4.740 0.001 0.000 0.280 38 N C -0.875 174.566 175.510 -0.115 0.000 1.223 38 N CA -0.777 52.118 53.050 -0.258 0.000 0.966 38 N CB 2.723 40.844 38.487 -0.609 0.000 1.203 38 N HN 0.730 nan 8.380 nan 0.000 0.565 39 Q N 0.016 119.701 119.800 -0.192 0.000 2.487 39 Q HA 0.448 4.788 4.340 0.001 0.000 0.234 39 Q C -1.707 174.257 176.000 -0.060 0.000 0.828 39 Q CA -0.555 55.227 55.803 -0.035 0.000 0.907 39 Q CB 1.292 30.057 28.738 0.045 0.000 1.462 39 Q HN 0.842 nan 8.270 nan 0.000 0.442 40 A N 4.564 127.373 122.820 -0.017 0.000 2.425 40 A HA 0.502 4.823 4.320 0.001 0.000 0.242 40 A C -2.300 175.293 177.584 0.016 0.000 1.077 40 A CA -1.003 51.036 52.037 0.003 0.000 0.781 40 A CB -0.129 18.888 19.000 0.029 0.000 1.020 40 A HN 0.563 nan 8.150 nan 0.000 0.494 41 P HA 0.168 nan 4.420 nan 0.000 0.258 41 P C 1.060 178.380 177.300 0.034 0.000 1.187 41 P CA 2.189 65.306 63.100 0.028 0.000 0.767 41 P CB 0.340 32.065 31.700 0.042 0.000 0.770 42 G N 2.246 111.065 108.800 0.032 0.000 2.253 42 G HA2 -0.237 3.724 3.960 0.001 0.000 0.251 42 G HA3 -0.237 3.724 3.960 0.001 0.000 0.251 42 G C 0.606 175.527 174.900 0.035 0.000 0.998 42 G CA 0.056 45.176 45.100 0.033 0.000 0.621 42 G HN 0.430 nan 8.290 nan 0.000 0.524 43 K N 0.780 121.202 120.400 0.037 0.000 2.761 43 K HA 0.671 4.992 4.320 0.001 0.000 0.286 43 K C 1.143 177.772 176.600 0.049 0.000 1.019 43 K CA 0.266 56.578 56.287 0.042 0.000 1.070 43 K CB -0.281 32.245 32.500 0.043 0.000 1.387 43 K HN 0.462 nan 8.250 nan 0.000 0.509 44 G N -0.361 108.477 108.800 0.063 0.000 2.887 44 G HA2 0.562 4.523 3.960 0.001 0.000 0.277 44 G HA3 0.562 4.523 3.960 0.001 0.000 0.277 44 G C -0.782 174.186 174.900 0.113 0.000 1.346 44 G CA -0.806 44.343 45.100 0.081 0.000 1.058 44 G HN 0.244 nan 8.290 nan 0.000 0.535 45 L N 1.202 122.511 121.223 0.143 0.000 2.326 45 L HA 0.362 4.703 4.340 0.001 0.000 0.278 45 L C -0.597 176.411 176.870 0.228 0.000 1.092 45 L CA -0.675 54.290 54.840 0.208 0.000 0.810 45 L CB 0.928 43.137 42.059 0.251 0.000 1.153 45 L HN 0.439 nan 8.230 nan 0.000 0.439 46 N N 3.141 121.993 118.700 0.254 0.000 2.607 46 N HA 0.049 4.790 4.740 0.001 0.000 0.271 46 N C -1.222 174.482 175.510 0.323 0.000 1.142 46 N CA -0.557 52.666 53.050 0.288 0.000 0.810 46 N CB 0.947 39.591 38.487 0.262 0.000 1.306 46 N HN 0.538 nan 8.380 nan 0.000 0.536 47 W N 3.163 124.577 121.300 0.190 0.000 2.385 47 W HA 0.036 4.697 4.660 0.001 0.000 0.336 47 W C 1.078 177.646 176.519 0.081 0.000 1.351 47 W CA 0.420 57.873 57.345 0.179 0.000 1.295 47 W CB 0.488 30.071 29.460 0.204 0.000 1.239 47 W HN 0.539 nan 8.180 nan 0.000 0.565 48 M N 4.298 123.670 119.600 -0.379 0.000 2.545 48 M HA 0.241 4.722 4.480 0.001 0.000 0.264 48 M C 1.287 177.288 176.300 -0.499 0.000 1.155 48 M CA 1.286 56.091 55.300 -0.826 0.000 1.162 48 M CB 0.114 32.266 32.600 -0.746 0.000 1.330 48 M HN 0.674 nan 8.290 nan 0.000 0.479 49 G N -0.315 108.008 108.800 -0.795 0.000 2.534 49 G HA2 0.139 4.100 3.960 0.001 0.000 0.142 49 G HA3 0.139 4.100 3.960 0.001 0.000 0.142 49 G C -2.314 172.092 174.900 -0.824 0.000 1.178 49 G CA -0.316 44.259 45.100 -0.874 0.000 1.037 49 G HN 0.383 nan 8.290 nan 0.000 0.474 50 W N -0.955 119.958 121.300 -0.645 0.000 2.791 50 W HA 0.680 5.341 4.660 0.001 0.000 0.419 50 W C -1.527 174.655 176.519 -0.562 0.000 1.082 50 W CA -0.329 56.522 57.345 -0.822 0.000 1.154 50 W CB 0.330 28.898 29.460 -1.486 0.000 1.472 50 W HN 1.550 nan 8.180 nan 0.000 0.584 51 V N -0.554 119.144 119.914 -0.360 0.000 2.925 51 V HA 0.499 4.619 4.120 0.001 0.000 0.311 51 V C -0.597 175.368 176.094 -0.214 0.000 1.104 51 V CA -0.903 61.154 62.300 -0.406 0.000 0.954 51 V CB 1.672 33.384 31.823 -0.186 0.000 1.022 51 V HN 0.708 nan 8.190 nan 0.000 0.427 52 N N 2.538 121.031 118.700 -0.346 0.000 2.868 52 N HA 0.048 4.789 4.740 0.001 0.000 0.252 52 N C 1.044 176.534 175.510 -0.033 0.000 1.130 52 N CA 0.252 53.234 53.050 -0.113 0.000 1.026 52 N CB 0.942 39.312 38.487 -0.195 0.000 1.335 52 N HN 1.043 nan 8.380 nan 0.000 0.516 53 T N -0.407 114.167 114.554 0.034 0.000 3.179 53 T HA -0.091 4.259 4.350 0.001 0.000 0.269 53 T C 1.007 175.638 174.700 -0.115 0.000 1.187 53 T CA 0.597 62.648 62.100 -0.081 0.000 1.054 53 T CB -0.058 68.694 68.868 -0.193 0.000 0.874 53 T HN 0.452 nan 8.240 nan 0.000 0.568 54 E N 0.498 120.665 120.200 -0.054 0.000 2.274 54 E HA -0.023 4.327 4.350 0.001 0.000 0.194 54 E C 1.839 178.403 176.600 -0.060 0.000 0.996 54 E CA 1.233 57.599 56.400 -0.056 0.000 0.840 54 E CB 0.124 29.809 29.700 -0.025 0.000 0.772 54 E HN 0.714 nan 8.360 nan 0.000 0.491 55 T N -2.955 111.561 114.554 -0.065 0.000 3.511 55 T HA 0.341 4.691 4.350 0.001 0.000 0.220 55 T C 1.031 175.698 174.700 -0.055 0.000 0.962 55 T CA 1.037 63.103 62.100 -0.057 0.000 1.099 55 T CB 0.521 69.358 68.868 -0.052 0.000 1.197 55 T HN 0.194 nan 8.240 nan 0.000 0.343 56 G N 0.529 109.287 108.800 -0.070 0.000 3.953 56 G HA2 0.075 4.035 3.960 0.001 0.000 0.175 56 G HA3 0.075 4.035 3.960 0.001 0.000 0.175 56 G C -0.109 174.723 174.900 -0.114 0.000 0.875 56 G CA 0.400 45.465 45.100 -0.059 0.000 0.908 56 G HN 0.640 nan 8.290 nan 0.000 0.367 57 E N 2.891 123.010 120.200 -0.135 0.000 3.212 57 E HA -0.044 4.307 4.350 0.001 0.000 0.266 57 E C -1.989 174.405 176.600 -0.342 0.000 0.836 57 E CA -0.064 56.218 56.400 -0.197 0.000 1.012 57 E CB 0.144 29.739 29.700 -0.174 0.000 0.777 57 E HN 0.286 nan 8.360 nan 0.000 0.505 58 P HA 0.287 nan 4.420 nan 0.000 0.285 58 P C -1.087 175.831 177.300 -0.636 0.000 1.280 58 P CA -0.697 62.093 63.100 -0.517 0.000 0.862 58 P CB 1.925 33.359 31.700 -0.443 0.000 1.153 59 T N 1.492 115.629 114.554 -0.694 0.000 2.965 59 T HA 0.421 4.771 4.350 0.001 0.000 0.306 59 T C -0.885 173.687 174.700 -0.212 0.000 0.991 59 T CA -0.074 61.777 62.100 -0.416 0.000 1.001 59 T CB -0.095 68.644 68.868 -0.216 0.000 0.984 59 T HN 0.125 nan 8.240 nan 0.000 0.446 60 Y N 1.380 121.752 120.300 0.119 0.000 2.403 60 Y HA 0.710 5.261 4.550 0.001 0.000 0.323 60 Y C 0.765 176.784 175.900 0.199 0.000 1.226 60 Y CA -1.448 56.736 58.100 0.139 0.000 1.235 60 Y CB 0.675 39.185 38.460 0.084 0.000 1.248 60 Y HN 0.702 nan 8.280 nan 0.000 0.489 61 A N 0.533 123.600 122.820 0.411 0.000 2.322 61 A HA 0.216 4.537 4.320 0.001 0.000 0.269 61 A C 0.354 178.116 177.584 0.297 0.000 1.094 61 A CA -0.523 51.744 52.037 0.384 0.000 0.807 61 A CB -0.057 19.230 19.000 0.478 0.000 1.047 61 A HN 0.840 nan 8.150 nan 0.000 0.487 62 D N 0.224 120.762 120.400 0.230 0.000 2.417 62 D HA 0.025 4.665 4.640 0.001 0.000 0.240 62 D C -0.019 176.340 176.300 0.100 0.000 1.062 62 D CA 1.459 55.549 54.000 0.149 0.000 0.959 62 D CB 0.031 40.903 40.800 0.120 0.000 0.877 62 D HN 0.610 nan 8.370 nan 0.000 0.528 63 D N -2.034 118.435 120.400 0.115 0.000 2.502 63 D HA 0.133 4.774 4.640 0.001 0.000 0.232 63 D C 0.128 176.143 176.300 -0.475 0.000 1.137 63 D CA 0.043 53.952 54.000 -0.153 0.000 0.827 63 D CB 0.547 41.286 40.800 -0.102 0.000 1.141 63 D HN 0.104 nan 8.370 nan 0.000 0.517 64 F N -0.004 119.927 119.950 -0.033 0.000 2.875 64 F HA 0.239 4.766 4.527 0.001 0.000 0.334 64 F C 1.031 176.850 175.800 0.031 0.000 1.228 64 F CA -0.675 57.255 58.000 -0.116 0.000 1.094 64 F CB 0.291 38.806 39.000 -0.808 0.000 1.239 64 F HN -0.246 nan 8.300 nan 0.000 0.509 65 K N 1.136 121.667 120.400 0.219 0.000 2.665 65 K HA 0.353 4.674 4.320 0.001 0.000 0.214 65 K C 0.982 177.648 176.600 0.111 0.000 1.032 65 K CA 0.482 56.898 56.287 0.215 0.000 1.198 65 K CB -0.373 32.261 32.500 0.223 0.000 0.941 65 K HN 0.451 nan 8.250 nan 0.000 0.491 66 G N 0.893 109.741 108.800 0.080 0.000 2.851 66 G HA2 0.011 3.972 3.960 0.001 0.000 0.208 66 G HA3 0.011 3.972 3.960 0.001 0.000 0.208 66 G C -0.320 174.514 174.900 -0.110 0.000 1.894 66 G CA -0.710 44.395 45.100 0.009 0.000 0.732 66 G HN 0.392 nan 8.290 nan 0.000 0.802 67 R N -0.144 120.250 120.500 -0.178 0.000 4.779 67 R HA 0.449 4.789 4.340 0.001 0.000 0.217 67 R C -1.287 174.506 176.300 -0.845 0.000 1.934 67 R CA -0.087 55.772 56.100 -0.402 0.000 1.623 67 R CB -0.934 29.146 30.300 -0.366 0.000 1.364 67 R HN 0.068 nan 8.270 nan 0.000 0.799 68 F N 0.719 120.367 119.950 -0.504 0.000 2.499 68 F HA 0.577 5.105 4.527 0.001 0.000 0.333 68 F C -0.035 175.207 175.800 -0.931 0.000 1.138 68 F CA -0.956 56.617 58.000 -0.712 0.000 0.945 68 F CB 2.058 40.592 39.000 -0.775 0.000 1.181 68 F HN 0.266 nan 8.300 nan 0.000 0.435 69 A N 4.158 126.696 122.820 -0.469 0.000 2.337 69 A HA 0.877 5.197 4.320 0.001 0.000 0.331 69 A C -1.475 176.029 177.584 -0.133 0.000 1.137 69 A CA -0.535 51.360 52.037 -0.236 0.000 0.807 69 A CB 0.990 19.906 19.000 -0.140 0.000 1.250 69 A HN 0.714 nan 8.150 nan 0.000 0.468 70 F N 0.727 120.762 119.950 0.141 0.000 2.556 70 F HA 0.612 5.140 4.527 0.001 0.000 0.314 70 F C 0.497 176.333 175.800 0.060 0.000 1.106 70 F CA -0.307 57.726 58.000 0.056 0.000 0.911 70 F CB 2.775 41.835 39.000 0.100 0.000 1.190 70 F HN 0.652 nan 8.300 nan 0.000 0.448 71 S N 2.046 117.945 115.700 0.332 0.000 2.752 71 S HA 0.674 5.144 4.470 0.001 0.000 0.284 71 S C -2.048 172.727 174.600 0.291 0.000 1.189 71 S CA -0.612 57.727 58.200 0.231 0.000 0.835 71 S CB 2.241 65.531 63.200 0.151 0.000 1.192 71 S HN 0.408 nan 8.310 nan 0.000 0.506 72 L N 2.151 123.512 121.223 0.230 0.000 2.563 72 L HA 0.414 4.755 4.340 0.001 0.000 0.259 72 L C -0.313 176.687 176.870 0.216 0.000 1.034 72 L CA 0.127 55.120 54.840 0.255 0.000 0.899 72 L CB 1.133 43.286 42.059 0.157 0.000 1.159 72 L HN 0.793 nan 8.230 nan 0.000 0.456 73 E N 1.549 121.928 120.200 0.299 0.000 2.950 73 E HA -0.042 4.308 4.350 0.001 0.000 0.312 73 E C 1.161 177.862 176.600 0.168 0.000 1.258 73 E CA 0.641 57.176 56.400 0.225 0.000 1.363 73 E CB 0.218 30.110 29.700 0.320 0.000 1.109 73 E HN 0.810 nan 8.360 nan 0.000 0.484 74 T N -1.199 113.425 114.554 0.117 0.000 2.176 74 T HA -0.433 3.918 4.350 0.001 0.000 0.197 74 T C 1.810 176.554 174.700 0.073 0.000 1.683 74 T CA 1.952 64.092 62.100 0.065 0.000 1.094 74 T CB -0.903 67.969 68.868 0.008 0.000 0.846 74 T HN 0.402 nan 8.240 nan 0.000 0.404 75 S N 2.713 118.443 115.700 0.050 0.000 2.426 75 S HA -0.348 4.123 4.470 0.001 0.000 0.332 75 S C 2.404 177.041 174.600 0.060 0.000 1.213 75 S CA 2.713 60.940 58.200 0.046 0.000 1.436 75 S CB -1.621 61.605 63.200 0.044 0.000 1.351 75 S HN 1.141 nan 8.310 nan 0.000 0.474 76 A N -0.531 122.337 122.820 0.081 0.000 1.825 76 A HA 0.317 4.638 4.320 0.001 0.000 0.214 76 A C 1.587 179.225 177.584 0.091 0.000 1.206 76 A CA 2.054 54.140 52.037 0.080 0.000 0.609 76 A CB -0.387 18.668 19.000 0.093 0.000 0.851 76 A HN 1.298 nan 8.150 nan 0.000 0.445 77 S N -2.180 113.600 115.700 0.132 0.000 4.709 77 S HA -0.015 4.456 4.470 0.001 0.000 0.038 77 S C -0.257 174.465 174.600 0.204 0.000 0.865 77 S CA 0.290 58.614 58.200 0.208 0.000 0.894 77 S CB -1.576 61.730 63.200 0.176 0.000 0.319 77 S HN 0.685 nan 8.310 nan 0.000 0.806 78 T N 2.222 116.904 114.554 0.213 0.000 2.944 78 T HA 0.863 5.214 4.350 0.001 0.000 0.284 78 T C 0.022 174.892 174.700 0.284 0.000 1.010 78 T CA 0.107 62.309 62.100 0.170 0.000 1.025 78 T CB 1.758 70.699 68.868 0.122 0.000 1.079 78 T HN 0.949 nan 8.240 nan 0.000 0.516 79 A N 1.196 124.152 122.820 0.227 0.000 2.393 79 A HA 0.790 5.111 4.320 0.001 0.000 0.306 79 A C -1.816 176.090 177.584 0.537 0.000 1.050 79 A CA -0.612 51.673 52.037 0.415 0.000 0.724 79 A CB 0.918 20.119 19.000 0.334 0.000 1.248 79 A HN 0.780 nan 8.150 nan 0.000 0.424 80 Y N -0.001 120.600 120.300 0.502 0.000 2.633 80 Y HA 0.795 5.345 4.550 0.001 0.000 0.339 80 Y C -0.394 175.442 175.900 -0.106 0.000 1.045 80 Y CA -0.792 57.471 58.100 0.272 0.000 1.098 80 Y CB 2.490 41.026 38.460 0.127 0.000 1.296 80 Y HN 0.748 nan 8.280 nan 0.000 0.494 81 L N 1.925 123.031 121.223 -0.194 0.000 2.676 81 L HA 0.386 4.727 4.340 0.001 0.000 0.262 81 L C -1.788 174.925 176.870 -0.263 0.000 0.932 81 L CA -0.268 54.339 54.840 -0.388 0.000 0.932 81 L CB 1.769 43.224 42.059 -1.007 0.000 1.355 81 L HN 0.672 nan 8.230 nan 0.000 0.421 82 Q N 4.100 123.769 119.800 -0.217 0.000 2.266 82 Q HA 0.691 5.032 4.340 0.001 0.000 0.261 82 Q C -1.382 174.440 176.000 -0.297 0.000 0.985 82 Q CA -0.739 54.941 55.803 -0.205 0.000 0.873 82 Q CB 2.350 30.990 28.738 -0.163 0.000 1.306 82 Q HN 0.676 nan 8.270 nan 0.000 0.447 83 I N 3.684 124.074 120.570 -0.300 0.000 2.517 83 I HA 0.273 4.443 4.170 0.001 0.000 0.280 83 I C -0.571 175.364 176.117 -0.304 0.000 1.061 83 I CA -0.671 60.394 61.300 -0.391 0.000 1.091 83 I CB 1.147 38.912 38.000 -0.392 0.000 1.205 83 I HN 0.564 nan 8.210 nan 0.000 0.459 84 N N 2.850 121.362 118.700 -0.312 0.000 2.531 84 N HA 0.221 4.961 4.740 0.001 0.000 0.301 84 N C 0.207 175.597 175.510 -0.200 0.000 1.310 84 N CA -0.299 52.618 53.050 -0.221 0.000 0.949 84 N CB 0.304 38.671 38.487 -0.200 0.000 1.111 84 N HN 0.580 nan 8.380 nan 0.000 0.565 85 S N -0.571 115.039 115.700 -0.149 0.000 3.415 85 S HA -0.201 4.269 4.470 0.001 0.000 0.257 85 S C 0.121 174.649 174.600 -0.119 0.000 0.773 85 S CA 0.052 58.180 58.200 -0.120 0.000 1.382 85 S CB -2.004 61.125 63.200 -0.118 0.000 1.146 85 S HN 0.384 nan 8.310 nan 0.000 0.432 86 L N 2.206 123.374 121.223 -0.092 0.000 2.417 86 L HA 0.501 4.841 4.340 0.001 0.000 0.268 86 L C 0.837 177.686 176.870 -0.036 0.000 1.158 86 L CA -0.094 54.705 54.840 -0.068 0.000 0.819 86 L CB 0.631 42.657 42.059 -0.056 0.000 1.112 86 L HN 0.616 nan 8.230 nan 0.000 0.458 87 K N 1.375 121.766 120.400 -0.014 0.000 2.536 87 K HA 0.307 4.627 4.320 0.001 0.000 0.269 87 K C -0.168 176.455 176.600 0.037 0.000 0.965 87 K CA -0.917 55.374 56.287 0.006 0.000 0.860 87 K CB 1.301 33.801 32.500 -0.000 0.000 1.423 87 K HN 0.209 nan 8.250 nan 0.000 0.438 88 N N 1.007 119.731 118.700 0.040 0.000 2.381 88 N HA -0.116 4.625 4.740 0.001 0.000 0.182 88 N C 0.583 176.139 175.510 0.076 0.000 1.025 88 N CA 0.712 53.797 53.050 0.058 0.000 0.888 88 N CB 0.189 38.705 38.487 0.049 0.000 0.965 88 N HN 0.465 nan 8.380 nan 0.000 0.438 89 E N 0.643 120.885 120.200 0.069 0.000 2.365 89 E HA -0.030 4.320 4.350 0.001 0.000 0.188 89 E C -0.360 176.319 176.600 0.131 0.000 1.102 89 E CA 0.256 56.704 56.400 0.081 0.000 0.927 89 E CB 0.014 29.747 29.700 0.054 0.000 1.073 89 E HN 0.362 nan 8.360 nan 0.000 0.467 90 D N -0.842 119.653 120.400 0.159 0.000 2.469 90 D HA 0.013 4.654 4.640 0.001 0.000 0.213 90 D C 0.176 176.667 176.300 0.319 0.000 1.135 90 D CA 0.084 54.254 54.000 0.284 0.000 0.834 90 D CB 0.509 41.451 40.800 0.237 0.000 1.009 90 D HN -0.054 nan 8.370 nan 0.000 0.507 91 T N 1.559 116.230 114.554 0.195 0.000 4.287 91 T HA 0.223 4.574 4.350 0.001 0.000 0.253 91 T C 0.643 175.438 174.700 0.159 0.000 0.904 91 T CA 0.044 62.245 62.100 0.169 0.000 1.004 91 T CB -0.427 68.516 68.868 0.125 0.000 1.271 91 T HN 0.131 nan 8.240 nan 0.000 0.681 92 A N 0.553 123.513 122.820 0.233 0.000 2.869 92 A HA 0.743 5.064 4.320 0.001 0.000 0.244 92 A C 1.559 179.159 177.584 0.026 0.000 1.374 92 A CA -0.540 51.511 52.037 0.023 0.000 0.913 92 A CB 0.348 19.189 19.000 -0.264 0.000 1.589 92 A HN 0.282 nan 8.150 nan 0.000 0.485 93 T N -1.841 112.586 114.554 -0.212 0.000 2.980 93 T HA 0.313 4.663 4.350 0.001 0.000 0.239 93 T C -1.095 173.538 174.700 -0.111 0.000 1.011 93 T CA 1.305 63.275 62.100 -0.217 0.000 1.171 93 T CB -0.426 68.170 68.868 -0.454 0.000 0.873 93 T HN 0.572 nan 8.240 nan 0.000 0.431 94 Y N -0.214 119.981 120.300 -0.176 0.000 2.758 94 Y HA -0.110 4.440 4.550 0.001 0.000 0.038 94 Y C -0.377 175.550 175.900 0.044 0.000 1.989 94 Y CA -0.729 57.384 58.100 0.022 0.000 1.229 94 Y CB -2.183 36.356 38.460 0.131 0.000 1.896 94 Y HN 0.238 nan 8.280 nan 0.000 0.287 95 F N 1.401 121.537 119.950 0.309 0.000 2.572 95 F HA 0.802 5.330 4.527 0.001 0.000 0.342 95 F C 0.496 176.251 175.800 -0.074 0.000 1.064 95 F CA -0.775 57.331 58.000 0.175 0.000 1.008 95 F CB 1.699 40.799 39.000 0.168 0.000 1.303 95 F HN 0.572 nan 8.300 nan 0.000 0.492 96 c N 0.903 119.427 118.600 -0.127 0.000 2.551 96 c HA 0.960 5.530 4.570 0.001 0.000 0.332 96 c C -0.754 173.039 174.090 -0.495 0.000 1.139 96 c CA -0.718 55.234 56.329 -0.628 0.000 1.328 96 c CB 0.227 42.103 42.510 -1.057 0.000 1.903 96 c HN 1.024 nan 8.230 nan 0.000 0.459 97 A N 3.495 125.895 122.820 -0.700 0.000 2.539 97 A HA 0.876 5.197 4.320 0.001 0.000 0.296 97 A C -0.606 176.677 177.584 -0.502 0.000 1.073 97 A CA -0.703 50.842 52.037 -0.820 0.000 0.700 97 A CB 1.252 19.152 19.000 -1.834 0.000 1.296 97 A HN 1.115 nan 8.150 nan 0.000 0.405 98 R N 0.894 121.168 120.500 -0.377 0.000 2.442 98 R HA 0.330 4.671 4.340 0.001 0.000 0.291 98 R C -1.523 174.750 176.300 -0.045 0.000 1.069 98 R CA -0.014 55.970 56.100 -0.193 0.000 1.022 98 R CB 0.240 30.303 30.300 -0.395 0.000 0.976 98 R HN 0.617 nan 8.270 nan 0.000 0.443 99 F N 6.070 125.956 119.950 -0.107 0.000 2.388 99 F HA 0.316 4.843 4.527 0.001 0.000 0.358 99 F C -0.615 175.042 175.800 -0.237 0.000 1.122 99 F CA -0.720 57.051 58.000 -0.381 0.000 1.056 99 F CB 0.731 39.285 39.000 -0.743 0.000 1.155 99 F HN 0.408 nan 8.300 nan 0.000 0.461 100 L N 6.069 126.582 121.223 -1.185 0.000 2.464 100 L HA 0.166 4.507 4.340 0.001 0.000 0.264 100 L C 0.734 177.120 176.870 -0.808 0.000 1.199 100 L CA -0.291 54.060 54.840 -0.815 0.000 0.818 100 L CB 1.106 42.660 42.059 -0.842 0.000 1.102 100 L HN 0.763 nan 8.230 nan 0.000 0.473 101 L N 1.922 122.918 121.223 -0.378 0.000 2.611 101 L HA 0.163 4.504 4.340 0.001 0.000 0.229 101 L C 1.602 178.355 176.870 -0.194 0.000 1.137 101 L CA 0.219 54.929 54.840 -0.217 0.000 0.901 101 L CB -0.313 41.671 42.059 -0.125 0.000 1.098 101 L HN 0.582 nan 8.230 nan 0.000 0.456 102 R N 0.076 120.416 120.500 -0.266 0.000 2.362 102 R HA 0.111 4.451 4.340 0.001 0.000 0.227 102 R C -0.259 175.942 176.300 -0.165 0.000 0.905 102 R CA -0.058 55.958 56.100 -0.139 0.000 1.067 102 R CB 0.488 30.768 30.300 -0.033 0.000 1.078 102 R HN 0.178 nan 8.270 nan 0.000 0.516 103 Q N -0.910 118.599 119.800 -0.485 0.000 2.387 103 Q HA -0.191 4.149 4.340 0.001 0.000 0.287 103 Q C -1.314 174.348 176.000 -0.563 0.000 1.367 103 Q CA 1.009 56.502 55.803 -0.517 0.000 0.690 103 Q CB -2.637 26.085 28.738 -0.026 0.000 1.090 103 Q HN 0.614 nan 8.270 nan 0.000 0.376 104 Y N -2.994 116.441 120.300 -1.441 0.000 2.916 104 Y HA 0.612 5.163 4.550 0.001 0.000 0.397 104 Y C -1.974 173.380 175.900 -0.910 0.000 1.135 104 Y CA -1.673 55.914 58.100 -0.855 0.000 1.299 104 Y CB 0.345 38.592 38.460 -0.355 0.000 1.515 104 Y HN -0.110 nan 8.280 nan 0.000 0.502 105 F N 2.740 122.486 119.950 -0.339 0.000 2.421 105 F HA 0.408 4.935 4.527 0.001 0.000 0.337 105 F C 0.787 176.423 175.800 -0.274 0.000 1.105 105 F CA -0.477 57.231 58.000 -0.486 0.000 1.049 105 F CB 1.430 40.070 39.000 -0.600 0.000 1.139 105 F HN 0.649 nan 8.300 nan 0.000 0.479 106 D N -0.197 120.087 120.400 -0.192 0.000 2.422 106 D HA 0.136 4.776 4.640 0.001 0.000 0.218 106 D C -0.237 176.115 176.300 0.087 0.000 1.047 106 D CA 0.522 54.518 54.000 -0.005 0.000 0.885 106 D CB 0.314 41.019 40.800 -0.160 0.000 1.035 106 D HN 0.156 nan 8.370 nan 0.000 0.502 107 V N 0.547 120.455 119.914 -0.010 0.000 2.777 107 V HA 0.432 4.552 4.120 0.001 0.000 0.306 107 V C -1.563 174.487 176.094 -0.073 0.000 1.112 107 V CA -0.974 61.354 62.300 0.047 0.000 0.917 107 V CB 2.023 33.754 31.823 -0.153 0.000 1.018 107 V HN 0.054 nan 8.190 nan 0.000 0.426 108 W N 1.754 122.893 121.300 -0.269 0.000 2.719 108 W HA 0.818 5.479 4.660 0.001 0.000 0.352 108 W C 0.782 177.138 176.519 -0.272 0.000 1.085 108 W CA -0.652 56.482 57.345 -0.351 0.000 1.187 108 W CB 0.991 30.156 29.460 -0.491 0.000 1.417 108 W HN 0.788 nan 8.180 nan 0.000 0.557 109 G N 0.275 109.091 108.800 0.026 0.000 2.486 109 G HA2 0.422 4.383 3.960 0.001 0.000 0.272 109 G HA3 0.422 4.383 3.960 0.001 0.000 0.272 109 G C 0.366 175.352 174.900 0.143 0.000 1.426 109 G CA 0.136 45.262 45.100 0.044 0.000 1.058 109 G HN 0.697 nan 8.290 nan 0.000 0.531 110 A N -2.406 120.543 122.820 0.214 0.000 2.288 110 A HA 0.612 4.933 4.320 0.001 0.000 0.216 110 A C 1.342 179.182 177.584 0.426 0.000 1.199 110 A CA 1.297 53.489 52.037 0.258 0.000 0.891 110 A CB -0.401 18.673 19.000 0.123 0.000 0.923 110 A HN 2.438 nan 8.150 nan 0.000 0.500 111 G N -1.241 107.808 108.800 0.416 0.000 2.464 111 G HA2 0.109 4.069 3.960 0.001 0.000 0.216 111 G HA3 0.109 4.069 3.960 0.001 0.000 0.216 111 G C 0.073 175.021 174.900 0.079 0.000 1.186 111 G CA 0.390 45.529 45.100 0.066 0.000 1.010 111 G HN 1.043 nan 8.290 nan 0.000 0.585 112 T N -0.104 114.463 114.554 0.022 0.000 5.337 112 T HA 0.241 4.592 4.350 0.001 0.000 0.331 112 T C 0.568 175.305 174.700 0.060 0.000 0.900 112 T CA 1.061 63.203 62.100 0.069 0.000 0.436 112 T CB -1.127 67.821 68.868 0.134 0.000 0.540 112 T HN 2.354 nan 8.240 nan 0.000 0.262 113 T N 0.157 114.720 114.554 0.016 0.000 2.460 113 T HA -0.136 4.214 4.350 0.001 0.000 0.318 113 T C 0.584 175.313 174.700 0.049 0.000 1.178 113 T CA 0.151 62.264 62.100 0.022 0.000 3.928 113 T CB -0.899 67.958 68.868 -0.019 0.000 0.558 113 T HN 0.461 nan 8.240 nan 0.000 0.199 114 V N 4.599 124.578 119.914 0.109 0.000 2.096 114 V HA 0.214 4.335 4.120 0.001 0.000 0.259 114 V C 0.899 177.041 176.094 0.079 0.000 1.420 114 V CA -0.325 62.020 62.300 0.075 0.000 1.336 114 V CB -0.461 31.383 31.823 0.035 0.000 1.394 114 V HN 0.996 nan 8.190 nan 0.000 0.494 115 T N 4.787 119.372 114.554 0.052 0.000 2.908 115 T HA 0.180 4.530 4.350 0.001 0.000 0.301 115 T C -0.064 174.686 174.700 0.084 0.000 1.019 115 T CA 0.430 62.568 62.100 0.065 0.000 1.152 115 T CB 0.744 69.617 68.868 0.008 0.000 0.966 115 T HN 0.390 nan 8.240 nan 0.000 0.540 116 V N 4.303 124.283 119.914 0.110 0.000 2.325 116 V HA 0.579 4.700 4.120 0.001 0.000 0.280 116 V C 0.108 176.277 176.094 0.125 0.000 1.016 116 V CA -0.365 61.995 62.300 0.099 0.000 0.818 116 V CB 1.342 33.207 31.823 0.071 0.000 1.019 116 V HN 0.920 nan 8.190 nan 0.000 0.434 117 S N 2.901 118.693 115.700 0.153 0.000 2.903 117 S HA 0.618 5.088 4.470 0.001 0.000 0.314 117 S C 0.863 175.510 174.600 0.078 0.000 1.177 117 S CA 0.256 58.544 58.200 0.146 0.000 0.859 117 S CB 2.313 65.695 63.200 0.303 0.000 1.265 117 S HN 0.506 nan 8.310 nan 0.000 0.584 118 S N 0.522 116.222 115.700 -0.000 0.000 2.566 118 S HA 0.445 4.916 4.470 0.001 0.000 0.234 118 S C 1.221 175.755 174.600 -0.110 0.000 1.075 118 S CA 0.282 58.455 58.200 -0.044 0.000 0.926 118 S CB -0.549 62.616 63.200 -0.058 0.000 0.811 118 S HN 0.948 nan 8.310 nan 0.000 0.518 119 A N 2.666 125.329 122.820 -0.262 0.000 2.139 119 A HA 0.072 4.392 4.320 0.001 0.000 0.536 119 A C 0.310 177.777 177.584 -0.194 0.000 1.345 119 A CA 0.715 52.543 52.037 -0.349 0.000 1.529 119 A CB -0.195 18.315 19.000 -0.817 0.000 1.193 119 A HN 0.458 nan 8.150 nan 0.000 0.612 120 K N -1.288 119.004 120.400 -0.180 0.000 2.267 120 K HA 0.517 4.837 4.320 0.001 0.000 0.246 120 K C -0.971 175.707 176.600 0.130 0.000 0.954 120 K CA -0.451 55.833 56.287 -0.006 0.000 0.824 120 K CB 1.645 34.137 32.500 -0.015 0.000 1.167 120 K HN 0.518 nan 8.250 nan 0.000 0.431 121 T N 1.552 116.205 114.554 0.166 0.000 2.779 121 T HA 0.204 4.555 4.350 0.001 0.000 0.296 121 T C -0.160 174.648 174.700 0.179 0.000 0.938 121 T CA -0.091 62.145 62.100 0.227 0.000 1.119 121 T CB 0.576 69.550 68.868 0.177 0.000 0.891 121 T HN 0.619 nan 8.240 nan 0.000 0.526 122 T N 4.345 119.027 114.554 0.213 0.000 2.982 122 T HA 0.568 4.918 4.350 0.001 0.000 0.321 122 T C -3.161 171.582 174.700 0.071 0.000 1.229 122 T CA -1.838 60.340 62.100 0.129 0.000 1.044 122 T CB 2.129 71.060 68.868 0.105 0.000 1.184 122 T HN 0.265 nan 8.240 nan 0.000 0.477 123 P HA 0.512 nan 4.420 nan 0.000 0.290 123 P C -2.758 174.488 177.300 -0.090 0.000 1.283 123 P CA -1.902 61.103 63.100 -0.159 0.000 0.869 123 P CB 1.279 32.936 31.700 -0.072 0.000 1.100 124 P HA 0.150 nan 4.420 nan 0.000 0.277 124 P C -0.460 176.763 177.300 -0.128 0.000 1.276 124 P CA -0.018 63.015 63.100 -0.112 0.000 0.788 124 P CB 0.766 32.256 31.700 -0.350 0.000 1.114 125 S N -1.283 114.327 115.700 -0.149 0.000 2.715 125 S HA 0.672 5.143 4.470 0.001 0.000 0.307 125 S C -0.653 173.701 174.600 -0.410 0.000 1.119 125 S CA -0.617 57.424 58.200 -0.265 0.000 0.937 125 S CB 1.400 64.460 63.200 -0.234 0.000 1.150 125 S HN 0.366 nan 8.310 nan 0.000 0.521 126 V N 1.927 121.438 119.914 -0.671 0.000 2.775 126 V HA 0.377 4.498 4.120 0.001 0.000 0.295 126 V C -2.183 173.603 176.094 -0.514 0.000 1.226 126 V CA -0.685 61.318 62.300 -0.494 0.000 0.934 126 V CB 1.181 32.836 31.823 -0.280 0.000 1.056 126 V HN 0.872 nan 8.190 nan 0.000 0.436 127 Y N 5.247 125.554 120.300 0.012 0.000 2.373 127 Y HA 0.587 5.137 4.550 0.001 0.000 0.336 127 Y C -2.404 173.522 175.900 0.043 0.000 0.979 127 Y CA -2.937 55.179 58.100 0.027 0.000 1.080 127 Y CB 2.599 41.080 38.460 0.035 0.000 1.190 127 Y HN 0.387 nan 8.280 nan 0.000 0.446 128 P HA 0.148 nan 4.420 nan 0.000 0.279 128 P C -0.566 176.820 177.300 0.143 0.000 1.318 128 P CA 0.051 63.236 63.100 0.140 0.000 0.819 128 P CB 0.651 32.428 31.700 0.128 0.000 0.927 129 L N 3.457 124.766 121.223 0.142 0.000 2.462 129 L HA 0.327 4.668 4.340 0.001 0.000 0.283 129 L C 0.935 177.836 176.870 0.051 0.000 1.166 129 L CA -0.232 54.669 54.840 0.101 0.000 0.964 129 L CB -0.105 42.016 42.059 0.102 0.000 1.294 129 L HN 0.363 nan 8.230 nan 0.000 0.449 130 A N 5.873 128.732 122.820 0.065 0.000 2.340 130 A HA 0.855 5.175 4.320 0.001 0.000 0.331 130 A C -2.162 175.450 177.584 0.047 0.000 1.140 130 A CA -1.286 50.780 52.037 0.048 0.000 0.801 130 A CB 0.734 19.836 19.000 0.171 0.000 1.234 130 A HN 0.442 nan 8.150 nan 0.000 0.469 131 P HA 0.358 nan 4.420 nan 0.000 0.272 131 P C 0.240 177.592 177.300 0.086 0.000 1.230 131 P CA 0.028 63.153 63.100 0.042 0.000 0.788 131 P CB 0.796 32.504 31.700 0.013 0.000 0.949 132 G N -0.103 108.734 108.800 0.062 0.000 2.476 132 G HA2 0.196 4.157 3.960 0.001 0.000 0.286 132 G HA3 0.196 4.157 3.960 0.001 0.000 0.286 132 G C 0.993 175.933 174.900 0.066 0.000 1.177 132 G CA -0.484 44.653 45.100 0.063 0.000 0.870 132 G HN 0.439 nan 8.290 nan 0.000 0.528 133 S N 0.698 116.435 115.700 0.062 0.000 2.444 133 S HA -0.216 4.254 4.470 0.001 0.000 0.244 133 S C 2.199 176.828 174.600 0.049 0.000 1.025 133 S CA 1.285 59.520 58.200 0.058 0.000 0.995 133 S CB -0.248 62.978 63.200 0.043 0.000 0.781 133 S HN 0.939 nan 8.310 nan 0.000 0.496 134 A N 1.070 123.915 122.820 0.042 0.000 2.358 134 A HA 0.472 4.793 4.320 0.001 0.000 0.232 134 A C 0.876 178.482 177.584 0.038 0.000 1.498 134 A CA 0.301 52.359 52.037 0.034 0.000 1.400 134 A CB -0.958 18.058 19.000 0.027 0.000 0.852 134 A HN 0.431 nan 8.150 nan 0.000 0.605 135 A N 0.266 123.117 122.820 0.051 0.000 2.901 135 A HA 0.070 4.391 4.320 0.001 0.000 0.289 135 A C 1.111 178.721 177.584 0.045 0.000 1.779 135 A CA 0.097 52.170 52.037 0.060 0.000 1.352 135 A CB -0.537 18.513 19.000 0.083 0.000 1.008 135 A HN 0.720 nan 8.150 nan 0.000 0.596 136 Q N 0.909 120.729 119.800 0.034 0.000 2.515 136 Q HA -0.035 4.305 4.340 0.001 0.000 0.212 136 Q C 0.149 176.164 176.000 0.026 0.000 0.970 136 Q CA 0.245 56.063 55.803 0.026 0.000 0.941 136 Q CB -0.283 28.466 28.738 0.019 0.000 0.998 136 Q HN 0.837 nan 8.270 nan 0.000 0.518 137 T N 1.984 116.559 114.554 0.035 0.000 2.222 137 T HA -0.216 4.135 4.350 0.001 0.000 0.214 137 T C 0.124 174.839 174.700 0.025 0.000 1.016 137 T CA 0.609 62.730 62.100 0.036 0.000 1.386 137 T CB -0.050 68.851 68.868 0.055 0.000 1.003 137 T HN 0.429 nan 8.240 nan 0.000 0.403 138 N N 0.454 119.164 118.700 0.016 0.000 2.909 138 N HA 0.398 5.138 4.740 0.001 0.000 0.326 138 N C 1.771 177.287 175.510 0.010 0.000 1.368 138 N CA 0.084 53.141 53.050 0.011 0.000 0.797 138 N CB 0.554 39.044 38.487 0.004 0.000 1.150 138 N HN 0.355 nan 8.380 nan 0.000 0.550 139 S N -1.157 114.546 115.700 0.005 0.000 2.420 139 S HA -0.066 4.405 4.470 0.001 0.000 0.237 139 S C 0.322 174.923 174.600 0.001 0.000 1.023 139 S CA 1.543 59.745 58.200 0.003 0.000 0.991 139 S CB -0.575 62.625 63.200 -0.001 0.000 0.792 139 S HN 0.447 nan 8.310 nan 0.000 0.488 140 M N -1.748 117.849 119.600 -0.005 0.000 2.643 140 M HA 0.540 5.021 4.480 0.001 0.000 0.276 140 M C -0.777 175.508 176.300 -0.025 0.000 1.200 140 M CA -0.858 54.434 55.300 -0.013 0.000 0.863 140 M CB 1.710 34.294 32.600 -0.027 0.000 1.711 140 M HN -0.232 nan 8.290 nan 0.000 0.492 141 V N 0.702 120.593 119.914 -0.037 0.000 3.441 141 V HA 0.795 4.916 4.120 0.001 0.000 0.300 141 V C -0.411 175.589 176.094 -0.158 0.000 1.062 141 V CA 0.345 62.594 62.300 -0.085 0.000 1.064 141 V CB 2.036 33.806 31.823 -0.088 0.000 1.197 141 V HN 1.016 nan 8.190 nan 0.000 0.451 142 T N 3.666 118.094 114.554 -0.210 0.000 3.578 142 T HA 0.415 4.766 4.350 0.001 0.000 0.343 142 T C -1.038 173.484 174.700 -0.296 0.000 1.126 142 T CA -0.400 61.551 62.100 -0.248 0.000 1.092 142 T CB 0.755 69.526 68.868 -0.161 0.000 1.160 142 T HN 0.467 nan 8.240 nan 0.000 0.469 143 L N 1.795 122.768 121.223 -0.417 0.000 2.334 143 L HA 0.961 5.302 4.340 0.001 0.000 0.270 143 L C 0.749 177.410 176.870 -0.348 0.000 1.018 143 L CA -0.940 53.649 54.840 -0.417 0.000 0.811 143 L CB 1.780 43.537 42.059 -0.503 0.000 1.271 143 L HN 0.819 nan 8.230 nan 0.000 0.443 144 G N -0.649 108.094 108.800 -0.095 0.000 2.733 144 G HA2 0.574 4.535 3.960 0.001 0.000 0.288 144 G HA3 0.574 4.535 3.960 0.001 0.000 0.288 144 G C -2.079 173.027 174.900 0.343 0.000 1.373 144 G CA -0.379 44.783 45.100 0.104 0.000 0.895 144 G HN 0.647 nan 8.290 nan 0.000 0.479 145 c N 0.791 119.608 118.600 0.360 0.000 2.716 145 c HA 0.617 5.188 4.570 0.001 0.000 0.366 145 c C -1.419 172.782 174.090 0.185 0.000 1.073 145 c CA -0.748 55.731 56.329 0.249 0.000 1.260 145 c CB 0.283 42.902 42.510 0.182 0.000 1.755 145 c HN 0.823 nan 8.230 nan 0.000 0.475 146 L N 7.168 128.473 121.223 0.137 0.000 2.287 146 L HA 0.751 5.092 4.340 0.001 0.000 0.287 146 L C -0.671 176.240 176.870 0.069 0.000 1.022 146 L CA -0.024 54.904 54.840 0.147 0.000 0.814 146 L CB 1.589 43.780 42.059 0.220 0.000 1.217 146 L HN 0.508 nan 8.230 nan 0.000 0.420 147 V N 6.019 125.963 119.914 0.050 0.000 2.277 147 V HA 0.389 4.510 4.120 0.001 0.000 0.269 147 V C 0.044 176.159 176.094 0.036 0.000 1.036 147 V CA -0.642 61.626 62.300 -0.055 0.000 0.821 147 V CB 0.771 32.511 31.823 -0.139 0.000 1.052 147 V HN 0.744 nan 8.190 nan 0.000 0.462 148 K N 3.916 124.356 120.400 0.067 0.000 2.293 148 K HA 0.617 4.938 4.320 0.001 0.000 0.267 148 K C 0.402 177.129 176.600 0.212 0.000 1.010 148 K CA 0.109 56.513 56.287 0.195 0.000 0.875 148 K CB 1.259 33.931 32.500 0.287 0.000 1.106 148 K HN 0.936 nan 8.250 nan 0.000 0.450 149 G N 4.402 113.393 108.800 0.319 0.000 2.883 149 G HA2 -0.236 3.724 3.960 0.001 0.000 0.219 149 G HA3 -0.236 3.724 3.960 0.001 0.000 0.219 149 G C -1.163 173.932 174.900 0.325 0.000 0.908 149 G CA 0.518 45.785 45.100 0.279 0.000 0.978 149 G HN 0.728 nan 8.290 nan 0.000 0.365 150 Y N 0.159 120.511 120.300 0.086 0.000 2.689 150 Y HA 0.805 5.356 4.550 0.001 0.000 0.333 150 Y C -0.150 175.908 175.900 0.262 0.000 1.208 150 Y CA -1.962 56.163 58.100 0.041 0.000 1.055 150 Y CB 0.277 38.640 38.460 -0.162 0.000 1.304 150 Y HN 0.685 nan 8.280 nan 0.000 0.455 151 F N 1.567 121.476 119.950 -0.068 0.000 2.123 151 F HA 0.665 5.192 4.527 0.001 0.000 0.207 151 F C -2.188 173.709 175.800 0.162 0.000 1.198 151 F CA -1.632 56.341 58.000 -0.045 0.000 1.265 151 F CB -0.412 38.580 39.000 -0.014 0.000 1.722 151 F HN 0.346 nan 8.300 nan 0.000 0.351 152 P HA -0.113 nan 4.420 nan 0.000 0.228 152 P C 0.545 177.698 177.300 -0.246 0.000 1.031 152 P CA 0.909 63.689 63.100 -0.532 0.000 0.917 152 P CB -0.150 31.449 31.700 -0.167 0.000 0.847 153 E N 5.277 125.263 120.200 -0.357 0.000 2.257 153 E HA -0.215 4.136 4.350 0.001 0.000 0.229 153 E C -1.106 175.397 176.600 -0.161 0.000 1.089 153 E CA 1.546 57.730 56.400 -0.360 0.000 0.947 153 E CB -1.927 27.541 29.700 -0.386 0.000 0.808 153 E HN 0.449 nan 8.360 nan 0.000 0.471 154 P HA -0.073 nan 4.420 nan 0.000 0.261 154 P C -0.594 176.663 177.300 -0.073 0.000 1.165 154 P CA 0.611 63.642 63.100 -0.116 0.000 0.759 154 P CB 0.724 32.344 31.700 -0.134 0.000 0.772 155 V N 2.534 122.433 119.914 -0.026 0.000 2.924 155 V HA 0.334 4.454 4.120 0.001 0.000 0.300 155 V C -0.085 175.999 176.094 -0.015 0.000 1.227 155 V CA -0.467 61.837 62.300 0.007 0.000 0.954 155 V CB 2.435 34.301 31.823 0.072 0.000 1.055 155 V HN 0.695 nan 8.190 nan 0.000 0.429 156 T N 3.780 118.317 114.554 -0.028 0.000 2.893 156 T HA 0.686 5.037 4.350 0.001 0.000 0.324 156 T C -1.073 173.601 174.700 -0.043 0.000 1.082 156 T CA -0.317 61.765 62.100 -0.030 0.000 0.983 156 T CB 0.846 69.695 68.868 -0.033 0.000 1.005 156 T HN 0.407 nan 8.240 nan 0.000 0.475 157 V N 5.683 125.577 119.914 -0.033 0.000 2.513 157 V HA 0.839 4.960 4.120 0.001 0.000 0.299 157 V C 0.415 176.492 176.094 -0.028 0.000 1.035 157 V CA -0.400 61.869 62.300 -0.052 0.000 0.889 157 V CB 1.964 33.772 31.823 -0.024 0.000 0.988 157 V HN 1.120 nan 8.190 nan 0.000 0.440 158 T N 0.980 115.482 114.554 -0.087 0.000 2.894 158 T HA 0.592 4.943 4.350 0.001 0.000 0.309 158 T C -1.562 173.081 174.700 -0.096 0.000 1.208 158 T CA -0.671 61.418 62.100 -0.018 0.000 1.016 158 T CB 1.463 70.315 68.868 -0.026 0.000 1.192 158 T HN 0.422 nan 8.240 nan 0.000 0.491 159 W N 1.974 123.244 121.300 -0.050 0.000 2.478 159 W HA 0.546 5.207 4.660 0.001 0.000 0.318 159 W C 0.863 177.361 176.519 -0.035 0.000 1.062 159 W CA -0.170 57.146 57.345 -0.048 0.000 1.210 159 W CB 1.072 30.491 29.460 -0.067 0.000 1.325 159 W HN 0.871 nan 8.180 nan 0.000 0.496 160 N N 1.679 120.423 118.700 0.074 0.000 2.604 160 N HA -0.328 4.413 4.740 0.001 0.000 0.246 160 N C 0.822 176.347 175.510 0.026 0.000 1.190 160 N CA 1.956 55.036 53.050 0.050 0.000 0.738 160 N CB -0.870 37.679 38.487 0.104 0.000 1.125 160 N HN 0.576 nan 8.380 nan 0.000 0.561 161 S N -5.191 110.513 115.700 0.007 0.000 2.206 161 S HA -0.228 4.242 4.470 0.001 0.000 0.241 161 S C 1.169 175.776 174.600 0.011 0.000 1.163 161 S CA 2.374 60.572 58.200 -0.002 0.000 1.532 161 S CB -1.309 61.885 63.200 -0.010 0.000 1.946 161 S HN 1.020 nan 8.310 nan 0.000 0.590 162 G N -0.976 107.840 108.800 0.027 0.000 4.320 162 G HA2 0.163 4.123 3.960 0.001 0.000 0.150 162 G HA3 0.163 4.123 3.960 0.001 0.000 0.150 162 G C 0.651 175.569 174.900 0.030 0.000 0.889 162 G CA 0.847 45.962 45.100 0.026 0.000 0.877 162 G HN 0.520 nan 8.290 nan 0.000 0.425 163 S N 0.420 116.143 115.700 0.039 0.000 2.413 163 S HA -0.062 4.409 4.470 0.001 0.000 0.237 163 S C 0.841 175.461 174.600 0.033 0.000 1.044 163 S CA 0.887 59.111 58.200 0.039 0.000 1.024 163 S CB -0.234 62.999 63.200 0.055 0.000 0.829 163 S HN 0.361 nan 8.310 nan 0.000 0.475 164 L N 1.217 122.466 121.223 0.043 0.000 2.325 164 L HA 0.348 4.688 4.340 0.001 0.000 0.281 164 L C 0.940 177.812 176.870 0.004 0.000 1.004 164 L CA -0.569 54.281 54.840 0.017 0.000 0.823 164 L CB 1.874 43.947 42.059 0.022 0.000 1.236 164 L HN 0.139 nan 8.230 nan 0.000 0.415 165 S N 1.479 117.166 115.700 -0.021 0.000 2.349 165 S HA 0.210 4.681 4.470 0.001 0.000 0.167 165 S C 0.735 175.302 174.600 -0.056 0.000 1.027 165 S CA -0.161 58.022 58.200 -0.027 0.000 1.284 165 S CB 0.110 63.294 63.200 -0.025 0.000 0.774 165 S HN 0.470 nan 8.310 nan 0.000 0.448 166 S N -0.124 115.536 115.700 -0.065 0.000 2.651 166 S HA 0.646 5.116 4.470 0.001 0.000 0.291 166 S C 0.433 174.955 174.600 -0.130 0.000 1.141 166 S CA 0.076 58.225 58.200 -0.085 0.000 1.027 166 S CB 1.054 64.226 63.200 -0.048 0.000 1.043 166 S HN 1.553 nan 8.310 nan 0.000 0.530 167 G N 0.313 109.007 108.800 -0.177 0.000 2.173 167 G HA2 -0.126 3.835 3.960 0.001 0.000 0.174 167 G HA3 -0.126 3.835 3.960 0.001 0.000 0.174 167 G C -0.523 174.066 174.900 -0.519 0.000 1.025 167 G CA -0.149 44.791 45.100 -0.267 0.000 0.706 167 G HN 0.755 nan 8.290 nan 0.000 0.499 168 V N 0.600 120.139 119.914 -0.625 0.000 2.876 168 V HA 0.821 4.942 4.120 0.001 0.000 0.312 168 V C -0.652 174.975 176.094 -0.779 0.000 1.085 168 V CA -1.289 60.614 62.300 -0.663 0.000 0.945 168 V CB 2.176 33.830 31.823 -0.282 0.000 1.017 168 V HN 0.386 nan 8.190 nan 0.000 0.428 169 H N 1.357 120.218 119.070 -0.349 0.000 3.108 169 H HA 0.386 4.942 4.556 0.001 0.000 0.329 169 H C -0.353 174.648 175.328 -0.547 0.000 0.978 169 H CA -0.775 54.949 56.048 -0.540 0.000 1.413 169 H CB 1.767 30.996 29.762 -0.887 0.000 1.670 169 H HN 0.554 nan 8.280 nan 0.000 0.512 170 T N 4.243 118.673 114.554 -0.205 0.000 3.268 170 T HA 0.128 4.479 4.350 0.001 0.000 0.244 170 T C 0.120 174.798 174.700 -0.037 0.000 0.915 170 T CA -0.477 61.570 62.100 -0.088 0.000 0.935 170 T CB -1.080 67.796 68.868 0.013 0.000 1.110 170 T HN 0.281 nan 8.240 nan 0.000 0.573 171 F N 1.669 121.679 119.950 0.101 0.000 1.937 171 F HA -0.143 4.384 4.527 0.001 0.000 0.461 171 F C -1.724 174.110 175.800 0.058 0.000 0.751 171 F CA -1.223 56.818 58.000 0.068 0.000 0.996 171 F CB -0.936 38.107 39.000 0.071 0.000 0.797 171 F HN 0.212 nan 8.300 nan 0.000 0.525 172 P HA 0.213 nan 4.420 nan 0.000 0.269 172 P C -0.502 176.887 177.300 0.148 0.000 1.211 172 P CA 0.159 63.346 63.100 0.145 0.000 0.781 172 P CB 0.552 32.327 31.700 0.125 0.000 0.877 173 A N 1.460 124.331 122.820 0.084 0.000 2.351 173 A HA 0.445 4.766 4.320 0.001 0.000 0.257 173 A C -0.553 177.119 177.584 0.147 0.000 1.087 173 A CA -0.088 52.004 52.037 0.092 0.000 0.798 173 A CB 0.149 19.082 19.000 -0.112 0.000 1.033 173 A HN 0.344 nan 8.150 nan 0.000 0.488 174 V N 3.383 123.433 119.914 0.228 0.000 2.462 174 V HA 0.212 4.332 4.120 0.001 0.000 0.288 174 V C 0.053 176.308 176.094 0.268 0.000 1.020 174 V CA -0.470 61.965 62.300 0.227 0.000 0.857 174 V CB 0.784 32.691 31.823 0.140 0.000 1.013 174 V HN 0.919 nan 8.190 nan 0.000 0.431 175 L N 2.980 124.361 121.223 0.264 0.000 2.332 175 L HA 0.334 4.675 4.340 0.001 0.000 0.219 175 L C 0.365 177.247 176.870 0.021 0.000 1.199 175 L CA 1.197 56.068 54.840 0.052 0.000 0.830 175 L CB 0.133 42.157 42.059 -0.057 0.000 1.192 175 L HN 0.789 nan 8.230 nan 0.000 0.571 176 Q N 0.787 120.549 119.800 -0.063 0.000 3.116 176 Q HA 0.105 4.445 4.340 0.001 0.000 0.199 176 Q C -0.733 175.229 176.000 -0.064 0.000 0.786 176 Q CA 0.358 56.142 55.803 -0.032 0.000 1.182 176 Q CB 0.049 28.797 28.738 0.016 0.000 1.614 176 Q HN 0.902 nan 8.270 nan 0.000 0.566 177 S N 2.986 118.648 115.700 -0.062 0.000 3.339 177 S HA -0.185 4.286 4.470 0.001 0.000 0.320 177 S C -0.061 174.470 174.600 -0.116 0.000 0.870 177 S CA 1.292 59.447 58.200 -0.074 0.000 1.365 177 S CB -1.229 61.939 63.200 -0.053 0.000 1.157 177 S HN 0.776 nan 8.310 nan 0.000 0.516 178 D N -0.587 119.713 120.400 -0.167 0.000 2.708 178 D HA -0.162 4.479 4.640 0.001 0.000 0.236 178 D C -0.243 175.896 176.300 -0.268 0.000 1.146 178 D CA 1.491 55.333 54.000 -0.264 0.000 0.662 178 D CB -1.403 39.244 40.800 -0.255 0.000 1.059 178 D HN 1.015 nan 8.370 nan 0.000 0.428 179 L N 0.078 121.174 121.223 -0.212 0.000 2.847 179 L HA 0.248 4.589 4.340 0.001 0.000 0.261 179 L C -1.132 175.675 176.870 -0.106 0.000 0.926 179 L CA -0.811 53.957 54.840 -0.119 0.000 1.010 179 L CB 1.055 43.084 42.059 -0.050 0.000 1.538 179 L HN -0.090 nan 8.230 nan 0.000 0.465 180 Y N 1.900 122.148 120.300 -0.086 0.000 2.281 180 Y HA 0.731 5.282 4.550 0.001 0.000 0.337 180 Y C 0.976 176.928 175.900 0.086 0.000 1.304 180 Y CA 0.391 58.410 58.100 -0.135 0.000 1.465 180 Y CB 1.378 39.574 38.460 -0.439 0.000 1.350 180 Y HN 0.651 nan 8.280 nan 0.000 0.575 181 T N -0.046 114.782 114.554 0.456 0.000 3.087 181 T HA 0.563 4.914 4.350 0.001 0.000 0.351 181 T C -1.524 173.374 174.700 0.331 0.000 1.520 181 T CA -1.039 61.337 62.100 0.459 0.000 1.111 181 T CB 0.260 69.303 68.868 0.292 0.000 1.353 181 T HN 0.812 nan 8.240 nan 0.000 0.481 182 L N 0.076 121.462 121.223 0.271 0.000 2.563 182 L HA 0.690 5.030 4.340 0.001 0.000 0.259 182 L C -0.068 176.929 176.870 0.212 0.000 1.034 182 L CA -0.972 54.004 54.840 0.227 0.000 0.899 182 L CB 1.393 43.578 42.059 0.211 0.000 1.159 182 L HN 0.849 nan 8.230 nan 0.000 0.456 183 S N 1.467 117.301 115.700 0.223 0.000 2.599 183 S HA 0.234 4.704 4.470 0.001 0.000 0.303 183 S C 0.270 175.115 174.600 0.408 0.000 1.267 183 S CA 0.104 58.468 58.200 0.272 0.000 1.055 183 S CB 0.905 64.231 63.200 0.211 0.000 0.790 183 S HN 0.835 nan 8.310 nan 0.000 0.500 184 S N 0.974 116.871 115.700 0.328 0.000 2.540 184 S HA 0.617 5.088 4.470 0.001 0.000 0.275 184 S C -0.449 174.286 174.600 0.226 0.000 1.123 184 S CA -0.628 57.749 58.200 0.296 0.000 0.907 184 S CB 1.887 65.241 63.200 0.257 0.000 1.081 184 S HN 0.935 nan 8.310 nan 0.000 0.476 185 S N 1.667 117.365 115.700 -0.003 0.000 2.738 185 S HA 0.855 5.326 4.470 0.001 0.000 0.284 185 S C -0.769 173.474 174.600 -0.594 0.000 1.146 185 S CA -0.132 57.945 58.200 -0.205 0.000 0.997 185 S CB 1.347 64.473 63.200 -0.124 0.000 1.081 185 S HN 1.676 nan 8.310 nan 0.000 0.553 186 V N 2.333 121.830 119.914 -0.696 0.000 4.873 186 V HA 0.266 4.386 4.120 0.001 0.000 0.243 186 V C -0.485 175.264 176.094 -0.576 0.000 0.997 186 V CA 0.134 61.941 62.300 -0.821 0.000 1.360 186 V CB 0.412 31.294 31.823 -1.568 0.000 0.573 186 V HN 1.103 nan 8.190 nan 0.000 0.461 187 T N 4.739 119.046 114.554 -0.411 0.000 2.897 187 T HA 0.807 5.158 4.350 0.001 0.000 0.294 187 T C -0.046 174.511 174.700 -0.238 0.000 1.004 187 T CA 0.622 62.549 62.100 -0.287 0.000 1.106 187 T CB 1.438 70.188 68.868 -0.196 0.000 0.949 187 T HN 2.136 nan 8.240 nan 0.000 0.520 188 V N 1.016 120.820 119.914 -0.184 0.000 3.130 188 V HA 0.733 4.854 4.120 0.001 0.000 0.308 188 V C -3.160 172.894 176.094 -0.067 0.000 1.413 188 V CA -2.775 59.452 62.300 -0.121 0.000 1.053 188 V CB 0.984 32.738 31.823 -0.114 0.000 1.075 188 V HN 0.646 nan 8.190 nan 0.000 0.465 189 P HA 0.191 nan 4.420 nan 0.000 0.256 189 P C 0.798 178.128 177.300 0.051 0.000 1.189 189 P CA 0.713 63.821 63.100 0.013 0.000 0.808 189 P CB 0.540 32.256 31.700 0.026 0.000 0.793 190 S N 1.636 117.362 115.700 0.044 0.000 2.440 190 S HA -0.189 4.281 4.470 0.001 0.000 0.240 190 S C 1.981 176.644 174.600 0.106 0.000 1.014 190 S CA 1.667 59.915 58.200 0.080 0.000 0.980 190 S CB -0.421 62.810 63.200 0.053 0.000 0.775 190 S HN 0.557 nan 8.310 nan 0.000 0.499 191 S N 1.718 117.462 115.700 0.073 0.000 2.338 191 S HA -0.147 4.324 4.470 0.001 0.000 0.218 191 S C 2.236 176.886 174.600 0.084 0.000 1.032 191 S CA 1.994 60.232 58.200 0.063 0.000 0.999 191 S CB -0.873 62.351 63.200 0.040 0.000 0.905 191 S HN 0.738 nan 8.310 nan 0.000 0.439 192 T N -2.794 111.817 114.554 0.095 0.000 3.051 192 T HA -0.014 4.336 4.350 0.001 0.000 0.269 192 T C 0.206 175.028 174.700 0.203 0.000 1.127 192 T CA 0.291 62.459 62.100 0.113 0.000 1.107 192 T CB -0.331 68.596 68.868 0.099 0.000 0.898 192 T HN 0.536 nan 8.240 nan 0.000 0.517 193 W N 2.238 123.538 121.300 0.001 0.000 2.781 193 W HA 0.531 5.192 4.660 0.001 0.000 0.345 193 W C -2.525 173.998 176.519 0.006 0.000 1.085 193 W CA -2.526 54.823 57.345 0.007 0.000 1.198 193 W CB 1.987 31.451 29.460 0.006 0.000 1.423 193 W HN -0.203 nan 8.180 nan 0.000 0.532 194 P HA 0.156 nan 4.420 nan 0.000 0.211 194 P C -0.169 176.731 177.300 -0.667 0.000 1.833 194 P CA 0.149 62.362 63.100 -1.479 0.000 0.938 194 P CB 0.677 31.224 31.700 -1.922 0.000 1.808 195 S N 0.508 116.061 115.700 -0.246 0.000 2.310 195 S HA 0.001 4.472 4.470 0.001 0.000 0.205 195 S C 0.563 175.139 174.600 -0.039 0.000 1.020 195 S CA 0.504 58.640 58.200 -0.108 0.000 0.939 195 S CB -0.459 62.720 63.200 -0.035 0.000 0.919 195 S HN 0.309 nan 8.310 nan 0.000 0.501 196 E N 2.779 123.013 120.200 0.055 0.000 2.328 196 E HA 0.161 4.511 4.350 0.001 0.000 0.265 196 E C -0.035 176.660 176.600 0.159 0.000 1.057 196 E CA -0.052 56.403 56.400 0.093 0.000 0.916 196 E CB 0.396 30.156 29.700 0.100 0.000 0.993 196 E HN 0.325 nan 8.360 nan 0.000 0.446 197 T N 1.991 116.614 114.554 0.115 0.000 2.704 197 T HA -0.016 4.335 4.350 0.001 0.000 0.271 197 T C -0.113 174.693 174.700 0.176 0.000 1.000 197 T CA -0.444 61.739 62.100 0.139 0.000 1.216 197 T CB -0.163 68.750 68.868 0.075 0.000 0.961 197 T HN 0.127 nan 8.240 nan 0.000 0.515 198 V N 7.297 127.368 119.914 0.261 0.000 2.313 198 V HA 0.495 4.615 4.120 0.001 0.000 0.278 198 V C 0.770 177.005 176.094 0.235 0.000 1.017 198 V CA -0.519 61.944 62.300 0.271 0.000 0.823 198 V CB 1.156 33.160 31.823 0.300 0.000 1.010 198 V HN 1.179 nan 8.190 nan 0.000 0.443 199 T N 0.493 115.125 114.554 0.130 0.000 2.926 199 T HA 0.578 4.928 4.350 0.001 0.000 0.289 199 T C -0.136 174.383 174.700 -0.301 0.000 1.054 199 T CA -0.757 61.317 62.100 -0.043 0.000 1.015 199 T CB 1.869 70.704 68.868 -0.055 0.000 1.167 199 T HN 0.805 nan 8.240 nan 0.000 0.526 200 c N 1.451 119.725 118.600 -0.544 0.000 3.328 200 c HA 0.529 5.099 4.570 0.001 0.000 0.230 200 c C -0.209 173.570 174.090 -0.519 0.000 1.232 200 c CA -1.563 54.220 56.329 -0.910 0.000 1.431 200 c CB -1.633 40.024 42.510 -1.421 0.000 1.818 200 c HN 0.810 nan 8.230 nan 0.000 0.484 201 N N 1.487 119.977 118.700 -0.351 0.000 2.447 201 N HA 0.233 4.973 4.740 0.001 0.000 0.263 201 N C -0.351 175.034 175.510 -0.207 0.000 1.226 201 N CA 0.132 53.051 53.050 -0.219 0.000 0.906 201 N CB 1.774 40.178 38.487 -0.138 0.000 1.060 201 N HN 0.772 nan 8.380 nan 0.000 0.468 202 V N 0.500 120.315 119.914 -0.165 0.000 2.407 202 V HA 0.708 4.829 4.120 0.001 0.000 0.291 202 V C -0.525 175.520 176.094 -0.081 0.000 1.018 202 V CA -0.763 61.456 62.300 -0.135 0.000 0.842 202 V CB 0.882 32.607 31.823 -0.163 0.000 0.996 202 V HN 0.790 nan 8.190 nan 0.000 0.426 203 A N 5.980 128.768 122.820 -0.054 0.000 2.305 203 A HA 0.715 5.036 4.320 0.001 0.000 0.322 203 A C -0.629 176.968 177.584 0.021 0.000 1.187 203 A CA -0.549 51.477 52.037 -0.018 0.000 0.825 203 A CB 0.745 19.727 19.000 -0.029 0.000 1.164 203 A HN 1.109 nan 8.150 nan 0.000 0.498 204 H N 2.757 121.798 119.070 -0.049 0.000 2.538 204 H HA 0.489 5.046 4.556 0.001 0.000 0.353 204 H C -2.643 172.691 175.328 0.009 0.000 1.109 204 H CA -1.681 54.356 56.048 -0.018 0.000 1.192 204 H CB 2.080 31.828 29.762 -0.022 0.000 1.555 204 H HN 0.445 nan 8.280 nan 0.000 0.518 205 P HA 0.017 nan 4.420 nan 0.000 0.293 205 P C 0.658 177.856 177.300 -0.170 0.000 1.285 205 P CA 1.437 64.345 63.100 -0.320 0.000 0.775 205 P CB 0.116 31.595 31.700 -0.368 0.000 1.351 206 A N -0.393 122.389 122.820 -0.062 0.000 1.860 206 A HA -0.411 3.910 4.320 0.001 0.000 0.366 206 A C 2.270 179.914 177.584 0.099 0.000 4.748 206 A CA 4.124 56.191 52.037 0.049 0.000 1.055 206 A CB -2.899 16.169 19.000 0.113 0.000 1.321 206 A HN 0.691 nan 8.150 nan 0.000 0.660 207 S N -1.683 114.130 115.700 0.188 0.000 2.423 207 S HA -0.040 4.431 4.470 0.001 0.000 0.238 207 S C 1.294 175.961 174.600 0.111 0.000 1.028 207 S CA 2.166 60.461 58.200 0.157 0.000 1.000 207 S CB -0.585 62.739 63.200 0.207 0.000 0.797 207 S HN 2.130 nan 8.310 nan 0.000 0.487 208 S N -0.718 115.046 115.700 0.107 0.000 2.427 208 S HA -0.153 4.318 4.470 0.001 0.000 0.253 208 S C 0.315 174.955 174.600 0.067 0.000 1.246 208 S CA 1.207 59.445 58.200 0.063 0.000 1.421 208 S CB -2.415 60.810 63.200 0.042 0.000 1.769 208 S HN 0.831 nan 8.310 nan 0.000 0.620 209 T N 3.027 117.638 114.554 0.094 0.000 2.761 209 T HA 0.194 4.544 4.350 0.001 0.000 0.262 209 T C -0.114 174.614 174.700 0.048 0.000 0.968 209 T CA 0.755 62.889 62.100 0.057 0.000 1.235 209 T CB 0.021 68.914 68.868 0.042 0.000 0.925 209 T HN 0.323 nan 8.240 nan 0.000 0.545 210 K N 2.642 123.054 120.400 0.019 0.000 2.207 210 K HA 0.711 5.032 4.320 0.001 0.000 0.255 210 K C -0.882 175.703 176.600 -0.023 0.000 0.941 210 K CA -0.829 55.459 56.287 0.003 0.000 0.825 210 K CB 1.610 34.110 32.500 0.000 0.000 1.119 210 K HN 0.417 nan 8.250 nan 0.000 0.430 211 V N 1.422 121.307 119.914 -0.048 0.000 3.177 211 V HA 0.477 4.598 4.120 0.001 0.000 0.287 211 V C -2.139 173.896 176.094 -0.098 0.000 1.465 211 V CA -0.645 61.614 62.300 -0.068 0.000 1.020 211 V CB 2.150 33.928 31.823 -0.076 0.000 1.152 211 V HN 0.977 nan 8.190 nan 0.000 0.448 212 D N 2.108 122.450 120.400 -0.098 0.000 2.758 212 D HA 0.710 5.350 4.640 0.001 0.000 0.279 212 D C -1.259 174.968 176.300 -0.121 0.000 1.111 212 D CA -0.697 53.226 54.000 -0.129 0.000 1.109 212 D CB 2.635 43.372 40.800 -0.104 0.000 1.428 212 D HN 0.747 nan 8.370 nan 0.000 0.586 213 K N -0.062 120.260 120.400 -0.131 0.000 2.688 213 K HA 0.133 4.454 4.320 0.001 0.000 0.270 213 K C -1.859 174.691 176.600 -0.084 0.000 1.013 213 K CA -0.644 55.586 56.287 -0.095 0.000 0.924 213 K CB 1.830 34.267 32.500 -0.106 0.000 1.378 213 K HN 0.151 nan 8.250 nan 0.000 0.402 214 K N 4.081 124.479 120.400 -0.003 0.000 2.203 214 K HA 0.468 4.789 4.320 0.001 0.000 0.251 214 K C -0.750 175.934 176.600 0.140 0.000 0.944 214 K CA -0.693 55.635 56.287 0.067 0.000 0.829 214 K CB 0.889 33.440 32.500 0.085 0.000 1.125 214 K HN 0.524 nan 8.250 nan 0.000 0.430 215 I N 2.886 123.604 120.570 0.248 0.000 2.499 215 I HA 0.279 4.449 4.170 0.001 0.000 0.296 215 I C 0.335 176.761 176.117 0.515 0.000 0.992 215 I CA -0.778 60.710 61.300 0.313 0.000 1.297 215 I CB 1.202 39.350 38.000 0.247 0.000 1.410 215 I HN 0.284 nan 8.210 nan 0.000 0.507 216 V N 2.245 122.438 119.914 0.465 0.000 3.074 216 V HA 0.766 4.887 4.120 0.001 0.000 0.314 216 V C -2.530 173.840 176.094 0.461 0.000 1.117 216 V CA -2.016 60.509 62.300 0.375 0.000 1.014 216 V CB 1.457 33.377 31.823 0.161 0.000 1.057 216 V HN 0.693 nan 8.190 nan 0.000 0.438 217 P HA 0.267 nan 4.420 nan 0.000 0.272 217 P C -0.213 177.182 177.300 0.158 0.000 1.254 217 P CA -0.003 63.176 63.100 0.132 0.000 0.795 217 P CB 0.357 31.941 31.700 -0.192 0.000 1.022 218 R N 0.000 120.584 120.500 0.140 0.000 2.786 218 R HA 0.000 4.341 4.340 0.001 0.000 0.208 218 R CA 0.000 56.154 56.100 0.091 0.000 0.921 218 R CB 0.000 30.329 30.300 0.049 0.000 0.687 218 R HN 0.000 nan 8.270 nan 0.000 0.535