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 3g71_1_A DATA FIRST_RESID 1 DATA SEQUENCE GRRIQGQRRG RGTSTFRAPS HRYKADLEHR KVEDGDVIAG TVVDIEHDPA DATA SEQUENCE RSAPVAAVEF EDGDRRLILA PEGVGVGDEL QVGVSAEIAP GNTLPLAEIP DATA SEQUENCE EGVPVCNVES SPGDGGKFAR ASGVNAQLLT HDRNVAVVKL PSGEMKRLDP DATA SEQUENCE QCRATIGVVA GGGRTDKPFV KAGNKHHKMK ARGTKWPNVR GVAMNAVDHP DATA SEQUENCE FGGGGRQHPG KPKSISRNAP PGRKVGDIAS KRTGRGG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.889 174.900 -0.018 0.000 0.946 1 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 2 R N 0.138 120.629 120.500 -0.016 0.000 2.787 2 R HA 0.569 4.909 4.340 -0.000 0.000 0.271 2 R C 0.003 176.290 176.300 -0.023 0.000 0.993 2 R CA -0.935 55.158 56.100 -0.013 0.000 0.993 2 R CB 1.399 31.699 30.300 -0.001 0.000 1.155 2 R HN 0.344 nan 8.270 nan 0.000 0.486 3 R N 2.317 122.802 120.500 -0.024 0.000 2.623 3 R HA 0.089 4.429 4.340 -0.000 0.000 0.271 3 R C 0.663 176.945 176.300 -0.031 0.000 1.043 3 R CA 0.009 56.086 56.100 -0.038 0.000 1.083 3 R CB -0.084 30.192 30.300 -0.041 0.000 0.974 3 R HN 0.582 nan 8.270 nan 0.000 0.436 4 I N -1.022 119.520 120.570 -0.047 0.000 3.211 4 I HA -0.011 4.159 4.170 -0.000 0.000 0.297 4 I C 1.613 177.719 176.117 -0.018 0.000 1.095 4 I CA -0.489 60.801 61.300 -0.017 0.000 1.239 4 I CB 0.516 38.486 38.000 -0.051 0.000 1.455 4 I HN 0.562 nan 8.210 nan 0.000 0.630 5 Q N 1.947 121.762 119.800 0.025 0.000 2.135 5 Q HA -0.128 4.212 4.340 -0.000 0.000 0.204 5 Q C 1.935 177.874 176.000 -0.102 0.000 0.981 5 Q CA 2.085 57.892 55.803 0.007 0.000 0.856 5 Q CB -0.379 28.406 28.738 0.078 0.000 0.902 5 Q HN 1.050 nan 8.270 nan 0.000 0.425 6 G N -0.148 108.609 108.800 -0.072 0.000 2.471 6 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.219 6 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.219 6 G C 1.088 175.892 174.900 -0.160 0.000 1.125 6 G CA 0.438 45.473 45.100 -0.108 0.000 0.775 6 G HN 0.392 nan 8.290 nan 0.000 0.548 7 Q N -0.730 118.979 119.800 -0.152 0.000 2.250 7 Q HA 0.107 4.447 4.340 -0.000 0.000 0.200 7 Q C 2.694 178.570 176.000 -0.206 0.000 0.941 7 Q CA 0.239 55.953 55.803 -0.147 0.000 0.872 7 Q CB 0.122 28.799 28.738 -0.102 0.000 0.965 7 Q HN 0.205 nan 8.270 nan 0.000 0.480 8 R N 0.492 120.825 120.500 -0.279 0.000 2.148 8 R HA 0.019 4.359 4.340 -0.000 0.000 0.223 8 R C 2.001 177.834 176.300 -0.777 0.000 1.088 8 R CA 0.863 56.741 56.100 -0.371 0.000 0.985 8 R CB -0.022 30.132 30.300 -0.243 0.000 0.880 8 R HN 0.112 nan 8.270 nan 0.000 0.451 9 R N -0.876 119.055 120.500 -0.949 0.000 2.082 9 R HA -0.104 4.236 4.340 -0.000 0.000 0.234 9 R C 2.197 178.260 176.300 -0.394 0.000 1.136 9 R CA 1.725 57.267 56.100 -0.929 0.000 0.935 9 R CB -0.805 29.210 30.300 -0.474 0.000 0.842 9 R HN 0.386 nan 8.270 nan 0.000 0.430 10 G N 0.551 109.205 108.800 -0.243 0.000 2.479 10 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.220 10 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.220 10 G C 1.297 176.145 174.900 -0.086 0.000 1.115 10 G CA 0.310 45.336 45.100 -0.123 0.000 0.757 10 G HN 0.303 nan 8.290 nan 0.000 0.560 11 R N -0.064 120.372 120.500 -0.105 0.000 2.237 11 R HA 0.056 4.396 4.340 -0.000 0.000 0.219 11 R C 1.800 178.103 176.300 0.004 0.000 1.080 11 R CA 0.474 56.548 56.100 -0.043 0.000 0.995 11 R CB -0.226 30.052 30.300 -0.036 0.000 0.875 11 R HN 0.373 nan 8.270 nan 0.000 0.462 12 G N 2.100 110.912 108.800 0.020 0.000 2.295 12 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.287 12 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.287 12 G C 0.243 175.211 174.900 0.113 0.000 1.055 12 G CA 0.542 45.687 45.100 0.074 0.000 0.922 12 G HN 0.451 nan 8.290 nan 0.000 0.503 13 T N -2.782 111.891 114.554 0.198 0.000 2.816 13 T HA 0.620 4.970 4.350 -0.000 0.000 0.282 13 T C 1.623 176.399 174.700 0.126 0.000 0.993 13 T CA 0.626 62.826 62.100 0.167 0.000 0.994 13 T CB 1.646 70.638 68.868 0.207 0.000 1.025 13 T HN 0.665 nan 8.240 nan 0.000 0.529 14 S N 0.398 116.124 115.700 0.044 0.000 2.372 14 S HA -0.197 4.273 4.470 -0.000 0.000 0.227 14 S C 2.061 176.627 174.600 -0.056 0.000 1.044 14 S CA 2.275 60.470 58.200 -0.009 0.000 1.050 14 S CB -1.367 61.815 63.200 -0.029 0.000 0.901 14 S HN 0.852 nan 8.310 nan 0.000 0.447 15 T N 0.666 115.132 114.554 -0.147 0.000 2.788 15 T HA -0.041 4.309 4.350 -0.000 0.000 0.268 15 T C 1.155 175.586 174.700 -0.448 0.000 1.044 15 T CA 1.526 63.405 62.100 -0.369 0.000 1.139 15 T CB -0.409 68.078 68.868 -0.634 0.000 0.867 15 T HN 0.537 nan 8.240 nan 0.000 0.454 16 F N 0.522 120.482 119.950 0.016 0.000 2.765 16 F HA 0.316 4.843 4.527 -0.000 0.000 0.302 16 F C 1.425 177.237 175.800 0.019 0.000 1.111 16 F CA -0.357 57.655 58.000 0.020 0.000 1.359 16 F CB 0.013 39.023 39.000 0.017 0.000 1.097 16 F HN -0.212 nan 8.300 nan 0.000 0.577 17 R N 0.649 121.222 120.500 0.122 0.000 2.543 17 R HA 0.635 4.975 4.340 -0.000 0.000 0.268 17 R C -0.048 176.276 176.300 0.039 0.000 1.067 17 R CA -0.477 55.669 56.100 0.076 0.000 1.142 17 R CB 0.814 31.139 30.300 0.042 0.000 1.110 17 R HN 0.068 nan 8.270 nan 0.000 0.549 18 A N 2.573 125.406 122.820 0.022 0.000 2.310 18 A HA 0.337 4.657 4.320 -0.000 0.000 0.299 18 A C -1.990 175.498 177.584 -0.161 0.000 1.147 18 A CA -1.544 50.477 52.037 -0.025 0.000 0.818 18 A CB 0.365 19.394 19.000 0.049 0.000 1.096 18 A HN 0.530 nan 8.150 nan 0.000 0.495 19 P HA 0.071 nan 4.420 nan 0.000 0.231 19 P C 0.543 177.463 177.300 -0.634 0.000 1.756 19 P CA 0.114 63.054 63.100 -0.265 0.000 0.990 19 P CB -0.037 31.532 31.700 -0.220 0.000 1.973 20 S N 1.391 116.807 115.700 -0.472 0.000 2.392 20 S HA -0.204 4.266 4.470 -0.000 0.000 0.232 20 S C 1.768 176.255 174.600 -0.188 0.000 1.041 20 S CA 1.649 59.601 58.200 -0.414 0.000 1.026 20 S CB -0.997 62.138 63.200 -0.108 0.000 0.845 20 S HN 0.643 nan 8.310 nan 0.000 0.465 21 H N 0.728 119.683 119.070 -0.191 0.000 2.545 21 H HA 0.133 4.689 4.556 -0.000 0.000 0.282 21 H C 1.412 176.705 175.328 -0.058 0.000 1.020 21 H CA 0.837 56.831 56.048 -0.089 0.000 1.243 21 H CB -0.314 29.408 29.762 -0.067 0.000 1.377 21 H HN 0.356 nan 8.280 nan 0.000 0.581 22 R N -0.259 119.917 120.500 -0.539 0.000 2.397 22 R HA 0.181 4.521 4.340 -0.000 0.000 0.241 22 R C -0.281 176.035 176.300 0.026 0.000 0.914 22 R CA -0.226 55.681 56.100 -0.322 0.000 1.071 22 R CB 0.520 30.575 30.300 -0.408 0.000 1.116 22 R HN 0.319 nan 8.270 nan 0.000 0.524 23 Y N 0.834 121.079 120.300 -0.092 0.000 2.308 23 Y HA 0.122 4.672 4.550 -0.000 0.000 0.329 23 Y C 1.392 177.270 175.900 -0.037 0.000 1.111 23 Y CA -0.773 57.294 58.100 -0.054 0.000 1.179 23 Y CB 1.519 39.957 38.460 -0.037 0.000 1.201 23 Y HN -0.159 nan 8.280 nan 0.000 0.483 24 K N 2.424 122.888 120.400 0.106 0.000 1.974 24 K HA 0.128 4.448 4.320 -0.000 0.000 0.211 24 K C 0.050 176.671 176.600 0.034 0.000 1.039 24 K CA 0.977 57.290 56.287 0.043 0.000 0.947 24 K CB 0.031 32.532 32.500 0.002 0.000 0.735 24 K HN 0.643 nan 8.250 nan 0.000 0.441 25 A N 0.967 123.788 122.820 0.003 0.000 2.572 25 A HA 0.268 4.588 4.320 -0.000 0.000 0.295 25 A C -1.825 175.747 177.584 -0.020 0.000 1.072 25 A CA -0.688 51.350 52.037 0.002 0.000 0.691 25 A CB 1.632 20.632 19.000 0.001 0.000 1.291 25 A HN 0.205 nan 8.150 nan 0.000 0.404 26 D N 1.817 122.212 120.400 -0.008 0.000 2.468 26 D HA 0.377 5.017 4.640 -0.000 0.000 0.218 26 D C -0.261 176.015 176.300 -0.041 0.000 1.155 26 D CA -0.040 53.946 54.000 -0.024 0.000 0.924 26 D CB -0.186 40.610 40.800 -0.008 0.000 1.029 26 D HN 0.400 nan 8.370 nan 0.000 0.515 27 L N 3.797 124.983 121.223 -0.062 0.000 2.699 27 L HA 0.111 4.451 4.340 -0.000 0.000 0.283 27 L C 0.707 177.504 176.870 -0.121 0.000 1.166 27 L CA 0.491 55.287 54.840 -0.073 0.000 1.043 27 L CB -0.379 41.633 42.059 -0.079 0.000 1.369 27 L HN 0.319 nan 8.230 nan 0.000 0.462 28 E N 1.204 121.345 120.200 -0.098 0.000 2.281 28 E HA 0.433 4.783 4.350 -0.000 0.000 0.262 28 E C -0.728 175.821 176.600 -0.085 0.000 0.933 28 E CA -1.101 55.212 56.400 -0.146 0.000 0.809 28 E CB 1.725 31.378 29.700 -0.077 0.000 1.242 28 E HN 0.360 nan 8.360 nan 0.000 0.418 29 H N 1.135 120.200 119.070 -0.008 0.000 2.551 29 H HA 0.180 4.736 4.556 -0.000 0.000 0.358 29 H C 0.033 175.339 175.328 -0.037 0.000 1.151 29 H CA 0.008 56.051 56.048 -0.008 0.000 1.374 29 H CB 0.616 30.372 29.762 -0.009 0.000 1.473 29 H HN 0.208 nan 8.280 nan 0.000 0.574 30 R N 1.703 122.244 120.500 0.069 0.000 2.491 30 R HA 0.047 4.387 4.340 -0.000 0.000 0.283 30 R C -0.251 176.007 176.300 -0.069 0.000 1.072 30 R CA -0.201 55.848 56.100 -0.084 0.000 1.048 30 R CB 0.450 30.567 30.300 -0.306 0.000 0.983 30 R HN 0.512 nan 8.270 nan 0.000 0.450 31 K N 3.008 123.364 120.400 -0.074 0.000 2.219 31 K HA 0.173 4.493 4.320 -0.000 0.000 0.280 31 K C -0.710 175.847 176.600 -0.073 0.000 1.104 31 K CA -0.285 55.970 56.287 -0.054 0.000 0.925 31 K CB 1.046 33.524 32.500 -0.036 0.000 1.261 31 K HN 0.227 nan 8.250 nan 0.000 0.445 32 V N 2.868 122.741 119.914 -0.069 0.000 2.617 32 V HA 0.074 4.194 4.120 -0.000 0.000 0.298 32 V C 0.958 177.027 176.094 -0.042 0.000 1.048 32 V CA -0.562 61.698 62.300 -0.067 0.000 0.964 32 V CB 1.627 33.407 31.823 -0.071 0.000 1.004 32 V HN 0.652 nan 8.190 nan 0.000 0.466 33 E N 1.748 121.926 120.200 -0.036 0.000 2.016 33 E HA 0.083 4.433 4.350 -0.000 0.000 0.190 33 E C 0.114 176.702 176.600 -0.020 0.000 0.985 33 E CA 1.187 57.573 56.400 -0.024 0.000 0.802 33 E CB 0.096 29.783 29.700 -0.021 0.000 0.762 33 E HN 0.864 nan 8.360 nan 0.000 0.448 34 D N -3.834 116.553 120.400 -0.021 0.000 2.809 34 D HA 0.450 5.090 4.640 -0.000 0.000 0.336 34 D C -0.119 176.171 176.300 -0.018 0.000 1.367 34 D CA 0.454 54.444 54.000 -0.017 0.000 0.815 34 D CB 0.782 41.575 40.800 -0.012 0.000 1.381 34 D HN 0.271 nan 8.370 nan 0.000 0.471 35 G N 0.415 109.206 108.800 -0.014 0.000 2.488 35 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.237 35 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.237 35 G C 0.167 175.059 174.900 -0.012 0.000 1.209 35 G CA 0.788 45.881 45.100 -0.011 0.000 0.929 35 G HN 0.768 nan 8.290 nan 0.000 0.578 36 D N -2.536 117.859 120.400 -0.009 0.000 2.006 36 D HA 0.054 4.694 4.640 -0.000 0.000 0.470 36 D C 1.692 177.994 176.300 0.002 0.000 0.943 36 D CA 1.164 55.161 54.000 -0.005 0.000 0.970 36 D CB -0.068 40.731 40.800 -0.001 0.000 1.599 36 D HN 1.259 nan 8.370 nan 0.000 0.516 37 V N 1.109 121.025 119.914 0.003 0.000 2.756 37 V HA 0.118 4.238 4.120 -0.000 0.000 0.298 37 V C -0.084 176.022 176.094 0.020 0.000 1.451 37 V CA 0.368 62.675 62.300 0.012 0.000 1.499 37 V CB -1.347 30.482 31.823 0.009 0.000 1.163 37 V HN 0.122 nan 8.190 nan 0.000 0.424 38 I N 1.881 122.468 120.570 0.028 0.000 2.476 38 I HA 0.834 5.004 4.170 -0.000 0.000 0.281 38 I C 0.142 176.340 176.117 0.136 0.000 1.040 38 I CA -0.418 60.911 61.300 0.049 0.000 1.094 38 I CB 1.048 39.018 38.000 -0.050 0.000 1.219 38 I HN 0.483 nan 8.210 nan 0.000 0.450 39 A N 4.234 127.177 122.820 0.204 0.000 2.498 39 A HA 1.014 5.334 4.320 -0.000 0.000 0.298 39 A C -0.376 177.338 177.584 0.216 0.000 1.075 39 A CA -0.521 51.635 52.037 0.199 0.000 0.714 39 A CB 2.209 21.264 19.000 0.092 0.000 1.299 39 A HN 0.764 nan 8.150 nan 0.000 0.407 40 G N -0.506 108.314 108.800 0.034 0.000 2.690 40 G HA2 0.605 4.565 3.960 -0.000 0.000 0.293 40 G HA3 0.605 4.565 3.960 -0.000 0.000 0.293 40 G C -1.030 173.751 174.900 -0.198 0.000 1.399 40 G CA -0.390 44.576 45.100 -0.223 0.000 0.890 40 G HN 0.761 nan 8.290 nan 0.000 0.485 41 T N 0.590 115.028 114.554 -0.195 0.000 2.794 41 T HA 0.441 4.791 4.350 -0.000 0.000 0.280 41 T C 0.199 174.805 174.700 -0.156 0.000 0.987 41 T CA -0.355 61.665 62.100 -0.132 0.000 0.993 41 T CB 1.760 70.578 68.868 -0.082 0.000 0.939 41 T HN 0.393 nan 8.240 nan 0.000 0.449 42 V N 4.746 124.590 119.914 -0.117 0.000 2.415 42 V HA 0.040 4.160 4.120 -0.000 0.000 0.267 42 V C 1.368 177.417 176.094 -0.075 0.000 1.042 42 V CA 0.056 62.295 62.300 -0.102 0.000 1.000 42 V CB 0.313 32.093 31.823 -0.072 0.000 1.015 42 V HN 0.850 nan 8.190 nan 0.000 0.478 43 V N 2.994 122.862 119.914 -0.077 0.000 2.379 43 V HA 0.066 4.186 4.120 -0.000 0.000 0.243 43 V C 0.683 176.754 176.094 -0.038 0.000 1.035 43 V CA 1.447 63.715 62.300 -0.053 0.000 1.035 43 V CB -0.088 31.703 31.823 -0.052 0.000 0.673 43 V HN 0.931 nan 8.190 nan 0.000 0.457 44 D N -1.885 118.493 120.400 -0.036 0.000 2.570 44 D HA 0.436 5.076 4.640 -0.000 0.000 0.244 44 D C -1.547 174.740 176.300 -0.021 0.000 1.178 44 D CA -0.450 53.536 54.000 -0.023 0.000 0.881 44 D CB 2.066 42.856 40.800 -0.016 0.000 1.453 44 D HN -0.125 nan 8.370 nan 0.000 0.447 45 I N 2.348 122.911 120.570 -0.012 0.000 2.411 45 I HA 0.317 4.487 4.170 -0.000 0.000 0.284 45 I C 0.219 176.339 176.117 0.006 0.000 1.012 45 I CA -0.382 60.914 61.300 -0.006 0.000 1.119 45 I CB 1.057 39.054 38.000 -0.005 0.000 1.261 45 I HN 0.325 nan 8.210 nan 0.000 0.448 46 E N 3.301 123.507 120.200 0.009 0.000 2.281 46 E HA 0.371 4.721 4.350 -0.000 0.000 0.257 46 E C -0.981 175.651 176.600 0.053 0.000 0.971 46 E CA -0.874 55.544 56.400 0.030 0.000 0.839 46 E CB 2.025 31.736 29.700 0.018 0.000 1.238 46 E HN 0.465 nan 8.360 nan 0.000 0.412 47 H N 0.480 119.535 119.070 -0.024 0.000 2.489 47 H HA 0.185 4.741 4.556 -0.000 0.000 0.322 47 H C -1.308 173.998 175.328 -0.035 0.000 1.091 47 H CA -0.543 55.487 56.048 -0.029 0.000 1.291 47 H CB 0.928 30.675 29.762 -0.026 0.000 1.436 47 H HN 0.214 nan 8.280 nan 0.000 0.480 48 D N 5.302 125.397 120.400 -0.509 0.000 2.329 48 D HA 0.208 4.848 4.640 -0.000 0.000 0.232 48 D C -1.878 174.071 176.300 -0.585 0.000 1.088 48 D CA -2.596 51.163 54.000 -0.402 0.000 0.835 48 D CB 1.851 42.480 40.800 -0.284 0.000 1.078 48 D HN 0.405 nan 8.370 nan 0.000 0.495 49 P HA -0.015 nan 4.420 nan 0.000 0.222 49 P C 0.691 177.833 177.300 -0.264 0.000 1.147 49 P CA 0.730 63.737 63.100 -0.155 0.000 0.790 49 P CB 0.348 32.094 31.700 0.077 0.000 0.780 50 A N 0.250 122.728 122.820 -0.571 0.000 1.930 50 A HA -0.080 4.240 4.320 -0.000 0.000 0.215 50 A C 1.878 179.236 177.584 -0.378 0.000 1.176 50 A CA 1.120 52.679 52.037 -0.797 0.000 0.632 50 A CB -0.484 17.850 19.000 -1.110 0.000 0.819 50 A HN 0.170 nan 8.150 nan 0.000 0.445 51 R N -1.896 118.427 120.500 -0.295 0.000 2.509 51 R HA 0.392 4.732 4.340 -0.000 0.000 0.297 51 R C 0.633 176.850 176.300 -0.138 0.000 0.951 51 R CA 0.560 56.552 56.100 -0.180 0.000 1.103 51 R CB 0.297 30.504 30.300 -0.155 0.000 1.283 51 R HN 0.190 nan 8.270 nan 0.000 0.534 52 S N -0.378 115.210 115.700 -0.186 0.000 3.011 52 S HA -0.244 4.226 4.470 -0.000 0.000 0.278 52 S C 0.434 174.989 174.600 -0.075 0.000 1.300 52 S CA 1.157 59.295 58.200 -0.103 0.000 1.248 52 S CB -0.898 62.311 63.200 0.015 0.000 1.517 52 S HN 0.685 nan 8.310 nan 0.000 0.685 53 A N 1.541 124.291 122.820 -0.116 0.000 2.269 53 A HA 0.751 5.071 4.320 -0.000 0.000 0.319 53 A C -2.255 175.274 177.584 -0.090 0.000 1.110 53 A CA -1.561 50.435 52.037 -0.068 0.000 0.847 53 A CB 0.573 19.537 19.000 -0.060 0.000 1.161 53 A HN 0.227 nan 8.150 nan 0.000 0.497 54 P HA 0.370 nan 4.420 nan 0.000 0.276 54 P C -0.924 176.349 177.300 -0.045 0.000 1.244 54 P CA -0.183 62.899 63.100 -0.030 0.000 0.801 54 P CB 1.440 33.142 31.700 0.004 0.000 1.006 55 V N 0.990 120.879 119.914 -0.042 0.000 2.588 55 V HA 0.638 4.758 4.120 -0.000 0.000 0.304 55 V C -0.671 175.410 176.094 -0.022 0.000 1.042 55 V CA -0.898 61.379 62.300 -0.039 0.000 0.877 55 V CB 1.531 33.319 31.823 -0.059 0.000 0.996 55 V HN 0.772 nan 8.190 nan 0.000 0.425 56 A N 5.634 128.444 122.820 -0.018 0.000 2.301 56 A HA 0.861 5.181 4.320 -0.000 0.000 0.298 56 A C 0.283 177.850 177.584 -0.028 0.000 1.185 56 A CA 0.093 52.117 52.037 -0.022 0.000 0.830 56 A CB 0.951 19.938 19.000 -0.022 0.000 1.112 56 A HN 1.776 nan 8.150 nan 0.000 0.508 57 A N 2.836 125.634 122.820 -0.036 0.000 2.269 57 A HA 0.587 4.907 4.320 -0.000 0.000 0.302 57 A C -0.304 177.227 177.584 -0.089 0.000 1.266 57 A CA -0.285 51.726 52.037 -0.044 0.000 0.894 57 A CB 0.099 19.080 19.000 -0.031 0.000 1.147 57 A HN 0.950 nan 8.150 nan 0.000 0.537 58 V N 2.520 122.352 119.914 -0.137 0.000 2.680 58 V HA 0.456 4.576 4.120 -0.000 0.000 0.309 58 V C -0.050 175.839 176.094 -0.342 0.000 1.052 58 V CA -0.638 61.486 62.300 -0.294 0.000 0.908 58 V CB 1.873 33.411 31.823 -0.475 0.000 1.001 58 V HN 0.965 nan 8.190 nan 0.000 0.431 59 E N 2.650 122.642 120.200 -0.347 0.000 2.165 59 E HA 0.528 4.878 4.350 -0.000 0.000 0.266 59 E C -1.367 175.057 176.600 -0.292 0.000 0.889 59 E CA -0.473 55.797 56.400 -0.216 0.000 0.756 59 E CB 1.133 30.779 29.700 -0.090 0.000 1.131 59 E HN 0.496 nan 8.360 nan 0.000 0.411 60 F N 1.777 121.731 119.950 0.005 0.000 2.368 60 F HA 0.165 4.692 4.527 -0.000 0.000 0.308 60 F C 1.838 177.641 175.800 0.004 0.000 1.198 60 F CA -0.222 57.781 58.000 0.005 0.000 1.130 60 F CB 0.620 39.624 39.000 0.006 0.000 1.300 60 F HN 0.595 nan 8.300 nan 0.000 0.537 61 E N 0.241 120.587 120.200 0.244 0.000 2.160 61 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 61 E C 1.066 177.724 176.600 0.097 0.000 0.991 61 E CA 1.455 57.931 56.400 0.126 0.000 0.810 61 E CB -0.178 29.585 29.700 0.105 0.000 0.742 61 E HN 0.575 nan 8.360 nan 0.000 0.466 62 D N -0.984 119.484 120.400 0.113 0.000 2.325 62 D HA 0.033 4.673 4.640 -0.000 0.000 0.225 62 D C 0.814 177.160 176.300 0.075 0.000 1.096 62 D CA 0.555 54.597 54.000 0.070 0.000 0.844 62 D CB 0.442 41.266 40.800 0.039 0.000 0.925 62 D HN 0.170 nan 8.370 nan 0.000 0.513 63 G N 1.213 110.073 108.800 0.100 0.000 2.256 63 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.272 63 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.272 63 G C -0.686 174.273 174.900 0.098 0.000 1.076 63 G CA -0.171 44.979 45.100 0.082 0.000 0.882 63 G HN 0.415 nan 8.290 nan 0.000 0.497 64 D N -0.275 120.226 120.400 0.169 0.000 2.414 64 D HA 0.399 5.039 4.640 -0.000 0.000 0.232 64 D C 0.451 176.884 176.300 0.223 0.000 1.070 64 D CA -0.663 53.449 54.000 0.187 0.000 0.839 64 D CB 0.899 41.812 40.800 0.188 0.000 1.079 64 D HN 0.197 nan 8.370 nan 0.000 0.521 65 R N 3.191 123.764 120.500 0.122 0.000 2.235 65 R HA 0.290 4.630 4.340 -0.000 0.000 0.338 65 R C -0.766 175.591 176.300 0.095 0.000 1.087 65 R CA -0.118 56.029 56.100 0.079 0.000 0.948 65 R CB 0.108 30.431 30.300 0.039 0.000 1.099 65 R HN 0.320 nan 8.270 nan 0.000 0.483 66 R N 3.603 124.178 120.500 0.125 0.000 2.673 66 R HA 0.419 4.759 4.340 -0.000 0.000 0.281 66 R C -0.813 175.542 176.300 0.091 0.000 0.991 66 R CA -0.854 55.322 56.100 0.127 0.000 0.896 66 R CB 1.861 32.281 30.300 0.199 0.000 1.201 66 R HN 0.391 nan 8.270 nan 0.000 0.457 67 L N 3.449 124.706 121.223 0.057 0.000 2.371 67 L HA 0.472 4.812 4.340 -0.000 0.000 0.272 67 L C -0.066 176.831 176.870 0.046 0.000 1.124 67 L CA -0.171 54.687 54.840 0.030 0.000 0.816 67 L CB 0.793 42.857 42.059 0.008 0.000 1.129 67 L HN 0.509 nan 8.230 nan 0.000 0.448 68 I N 2.433 123.026 120.570 0.037 0.000 2.828 68 I HA 0.269 4.439 4.170 -0.000 0.000 0.302 68 I C -0.754 175.377 176.117 0.023 0.000 1.101 68 I CA -1.030 60.303 61.300 0.056 0.000 1.031 68 I CB 2.350 40.419 38.000 0.115 0.000 1.231 68 I HN 0.357 nan 8.210 nan 0.000 0.427 69 L N 6.465 127.701 121.223 0.021 0.000 2.562 69 L HA 0.367 4.707 4.340 -0.000 0.000 0.271 69 L C -0.012 176.868 176.870 0.018 0.000 1.167 69 L CA 0.297 55.139 54.840 0.003 0.000 0.917 69 L CB 0.221 42.277 42.059 -0.005 0.000 1.187 69 L HN 0.583 nan 8.230 nan 0.000 0.482 70 A N 7.714 130.534 122.820 0.000 0.000 2.354 70 A HA 0.632 4.952 4.320 -0.000 0.000 0.281 70 A C -2.318 175.269 177.584 0.005 0.000 1.174 70 A CA -1.042 50.996 52.037 0.002 0.000 0.828 70 A CB -0.459 18.536 19.000 -0.008 0.000 1.099 70 A HN 0.725 nan 8.150 nan 0.000 0.516 71 P HA 0.314 nan 4.420 nan 0.000 0.297 71 P C -0.306 176.997 177.300 0.006 0.000 1.307 71 P CA -0.692 62.415 63.100 0.013 0.000 0.773 71 P CB 0.582 32.294 31.700 0.019 0.000 1.265 72 E N -0.547 119.656 120.200 0.005 0.000 2.313 72 E HA 0.376 4.726 4.350 -0.000 0.000 0.276 72 E C 0.740 177.341 176.600 0.001 0.000 1.031 72 E CA 0.412 56.813 56.400 0.002 0.000 0.857 72 E CB -0.285 29.415 29.700 0.001 0.000 1.040 72 E HN 0.683 nan 8.360 nan 0.000 0.408 73 G N 2.562 111.361 108.800 -0.001 0.000 2.199 73 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.254 73 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.254 73 G C 0.099 174.996 174.900 -0.004 0.000 0.982 73 G CA 0.127 45.225 45.100 -0.002 0.000 0.632 73 G HN 0.501 nan 8.290 nan 0.000 0.529 74 V N 1.629 121.541 119.914 -0.004 0.000 2.470 74 V HA 0.609 4.729 4.120 -0.000 0.000 0.276 74 V C 1.153 177.240 176.094 -0.012 0.000 1.040 74 V CA 0.655 62.951 62.300 -0.008 0.000 1.008 74 V CB 0.903 32.722 31.823 -0.006 0.000 0.990 74 V HN 0.781 nan 8.190 nan 0.000 0.477 75 G N 3.436 112.227 108.800 -0.015 0.000 3.013 75 G HA2 0.602 4.562 3.960 -0.000 0.000 0.278 75 G HA3 0.602 4.562 3.960 -0.000 0.000 0.278 75 G C -0.746 174.140 174.900 -0.023 0.000 1.353 75 G CA -0.776 44.314 45.100 -0.016 0.000 1.043 75 G HN 0.481 nan 8.290 nan 0.000 0.523 76 V N 0.621 120.522 119.914 -0.022 0.000 2.637 76 V HA 0.453 4.573 4.120 -0.000 0.000 0.296 76 V C 1.593 177.671 176.094 -0.026 0.000 1.046 76 V CA 1.814 64.099 62.300 -0.026 0.000 1.066 76 V CB 0.444 32.254 31.823 -0.022 0.000 0.968 76 V HN 1.918 nan 8.190 nan 0.000 0.483 77 G N 4.080 112.861 108.800 -0.032 0.000 2.284 77 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.230 77 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.230 77 G C -0.056 174.826 174.900 -0.031 0.000 1.021 77 G CA 0.049 45.131 45.100 -0.029 0.000 0.619 77 G HN 0.713 nan 8.290 nan 0.000 0.510 78 D N 1.245 121.627 120.400 -0.030 0.000 2.449 78 D HA 0.464 5.104 4.640 -0.000 0.000 0.236 78 D C 0.428 176.705 176.300 -0.037 0.000 1.149 78 D CA 0.511 54.494 54.000 -0.028 0.000 0.878 78 D CB 0.826 41.612 40.800 -0.024 0.000 1.198 78 D HN 0.525 nan 8.370 nan 0.000 0.446 79 E N 1.201 121.385 120.200 -0.027 0.000 2.151 79 E HA 0.440 4.790 4.350 -0.000 0.000 0.275 79 E C -1.175 175.416 176.600 -0.015 0.000 0.936 79 E CA -0.671 55.713 56.400 -0.027 0.000 0.777 79 E CB 0.644 30.336 29.700 -0.015 0.000 1.108 79 E HN 0.320 nan 8.360 nan 0.000 0.401 80 L N 3.773 124.987 121.223 -0.016 0.000 2.341 80 L HA 0.433 4.773 4.340 -0.000 0.000 0.278 80 L C -0.464 176.441 176.870 0.058 0.000 1.005 80 L CA -0.869 53.980 54.840 0.014 0.000 0.818 80 L CB 1.912 43.976 42.059 0.008 0.000 1.259 80 L HN 0.515 nan 8.230 nan 0.000 0.418 81 Q N 2.000 121.837 119.800 0.062 0.000 2.282 81 Q HA 0.642 4.982 4.340 -0.000 0.000 0.260 81 Q C -1.165 174.880 176.000 0.075 0.000 0.964 81 Q CA -0.610 55.240 55.803 0.079 0.000 0.880 81 Q CB 3.121 31.886 28.738 0.045 0.000 1.286 81 Q HN 0.362 nan 8.270 nan 0.000 0.445 82 V N 1.565 121.530 119.914 0.085 0.000 2.444 82 V HA 0.951 5.071 4.120 -0.000 0.000 0.294 82 V C 0.189 176.276 176.094 -0.012 0.000 1.022 82 V CA -0.305 62.011 62.300 0.026 0.000 0.850 82 V CB 1.268 33.105 31.823 0.023 0.000 0.992 82 V HN 0.935 nan 8.190 nan 0.000 0.426 83 G N 2.650 111.432 108.800 -0.029 0.000 2.341 83 G HA2 0.306 4.266 3.960 -0.000 0.000 0.293 83 G HA3 0.306 4.266 3.960 -0.000 0.000 0.293 83 G C -0.005 174.881 174.900 -0.025 0.000 1.298 83 G CA 0.054 45.137 45.100 -0.029 0.000 0.868 83 G HN 0.428 nan 8.290 nan 0.000 0.540 84 V N 0.600 120.503 119.914 -0.019 0.000 2.270 84 V HA -0.026 4.094 4.120 -0.000 0.000 0.245 84 V C 2.520 178.608 176.094 -0.009 0.000 1.043 84 V CA 2.630 64.921 62.300 -0.014 0.000 1.014 84 V CB -0.559 31.257 31.823 -0.011 0.000 0.645 84 V HN 1.245 nan 8.190 nan 0.000 0.447 85 S N 0.279 115.975 115.700 -0.007 0.000 2.582 85 S HA 0.604 5.074 4.470 -0.000 0.000 0.249 85 S C 0.445 175.045 174.600 -0.001 0.000 1.072 85 S CA -0.001 58.197 58.200 -0.004 0.000 1.115 85 S CB -0.265 62.932 63.200 -0.004 0.000 0.790 85 S HN 0.524 nan 8.310 nan 0.000 0.459 86 A N 1.268 124.088 122.820 -0.001 0.000 2.425 86 A HA 0.328 4.648 4.320 -0.000 0.000 0.242 86 A C 0.432 178.019 177.584 0.005 0.000 1.077 86 A CA -0.436 51.603 52.037 0.004 0.000 0.781 86 A CB 0.066 19.067 19.000 0.002 0.000 1.020 86 A HN 0.638 nan 8.150 nan 0.000 0.494 87 E N 0.935 121.140 120.200 0.008 0.000 2.376 87 E HA 0.127 4.477 4.350 -0.000 0.000 0.266 87 E C -0.410 176.195 176.600 0.008 0.000 1.009 87 E CA -0.083 56.322 56.400 0.008 0.000 0.902 87 E CB 0.158 29.863 29.700 0.009 0.000 0.972 87 E HN 0.503 nan 8.360 nan 0.000 0.439 88 I N 4.402 124.977 120.570 0.008 0.000 2.624 88 I HA 0.026 4.196 4.170 -0.000 0.000 0.277 88 I C 0.304 176.426 176.117 0.010 0.000 1.011 88 I CA -0.021 61.285 61.300 0.010 0.000 2.219 88 I CB -0.638 37.369 38.000 0.012 0.000 1.499 88 I HN 0.307 nan 8.210 nan 0.000 0.955 89 A N 4.060 126.886 122.820 0.010 0.000 2.320 89 A HA 0.745 5.065 4.320 -0.000 0.000 0.334 89 A C -2.567 175.023 177.584 0.010 0.000 1.147 89 A CA -1.791 50.251 52.037 0.009 0.000 0.820 89 A CB 0.583 19.588 19.000 0.008 0.000 1.218 89 A HN 0.117 nan 8.150 nan 0.000 0.482 90 P HA 0.354 nan 4.420 nan 0.000 0.270 90 P C 0.788 178.095 177.300 0.012 0.000 1.242 90 P CA 1.639 64.746 63.100 0.011 0.000 0.768 90 P CB 0.727 32.432 31.700 0.008 0.000 0.820 91 G N 2.264 111.074 108.800 0.018 0.000 2.205 91 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.180 91 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.180 91 G C 0.053 174.969 174.900 0.027 0.000 1.004 91 G CA -0.601 44.512 45.100 0.022 0.000 0.670 91 G HN 0.479 nan 8.290 nan 0.000 0.496 92 N N 0.866 119.578 118.700 0.020 0.000 2.473 92 N HA 0.636 5.376 4.740 -0.000 0.000 0.291 92 N C -0.421 175.086 175.510 -0.005 0.000 1.083 92 N CA 0.100 53.160 53.050 0.017 0.000 0.951 92 N CB 1.445 39.941 38.487 0.014 0.000 1.164 92 N HN 0.075 nan 8.380 nan 0.000 0.480 93 T N 2.661 117.197 114.554 -0.031 0.000 2.758 93 T HA 0.657 5.007 4.350 -0.000 0.000 0.285 93 T C -0.340 174.298 174.700 -0.105 0.000 0.981 93 T CA -0.617 61.412 62.100 -0.119 0.000 0.965 93 T CB -0.151 68.553 68.868 -0.272 0.000 0.927 93 T HN 0.400 nan 8.240 nan 0.000 0.448 94 L N 1.356 122.527 121.223 -0.087 0.000 2.506 94 L HA 0.749 5.089 4.340 -0.000 0.000 0.257 94 L C -3.028 173.822 176.870 -0.033 0.000 0.964 94 L CA -2.880 51.929 54.840 -0.052 0.000 0.836 94 L CB 1.912 43.959 42.059 -0.021 0.000 1.384 94 L HN 0.214 nan 8.230 nan 0.000 0.410 95 P HA 0.060 nan 4.420 nan 0.000 0.266 95 P C 0.956 178.280 177.300 0.041 0.000 1.193 95 P CA -0.061 63.046 63.100 0.012 0.000 0.770 95 P CB 1.010 32.720 31.700 0.016 0.000 0.836 96 L N 1.661 122.917 121.223 0.054 0.000 2.263 96 L HA -0.274 4.066 4.340 -0.000 0.000 0.216 96 L C 2.488 179.466 176.870 0.181 0.000 1.111 96 L CA 1.850 56.732 54.840 0.071 0.000 0.773 96 L CB -0.848 41.232 42.059 0.034 0.000 0.906 96 L HN 0.428 nan 8.230 nan 0.000 0.439 97 A N -0.231 122.702 122.820 0.189 0.000 1.898 97 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 97 A C 2.181 179.834 177.584 0.114 0.000 1.181 97 A CA 1.307 53.486 52.037 0.237 0.000 0.620 97 A CB -0.220 18.832 19.000 0.086 0.000 0.819 97 A HN 0.379 nan 8.150 nan 0.000 0.442 98 E N -0.059 120.183 120.200 0.070 0.000 2.285 98 E HA 0.027 4.377 4.350 -0.000 0.000 0.194 98 E C 0.259 176.892 176.600 0.054 0.000 0.997 98 E CA 0.199 56.617 56.400 0.030 0.000 0.845 98 E CB -0.243 29.466 29.700 0.015 0.000 0.782 98 E HN 0.653 nan 8.360 nan 0.000 0.491 99 I N 4.676 125.304 120.570 0.097 0.000 2.396 99 I HA 0.076 4.246 4.170 -0.000 0.000 0.289 99 I C -1.979 174.229 176.117 0.152 0.000 1.056 99 I CA -1.926 59.428 61.300 0.091 0.000 1.365 99 I CB 0.612 38.650 38.000 0.063 0.000 1.407 99 I HN -0.199 nan 8.210 nan 0.000 0.509 100 P HA 0.076 nan 4.420 nan 0.000 0.272 100 P C -0.670 176.689 177.300 0.099 0.000 1.223 100 P CA -0.305 62.863 63.100 0.113 0.000 0.784 100 P CB 0.523 32.257 31.700 0.057 0.000 0.923 101 E N 0.162 120.427 120.200 0.109 0.000 2.398 101 E HA 0.293 4.643 4.350 -0.000 0.000 0.263 101 E C 1.028 177.643 176.600 0.025 0.000 1.046 101 E CA 0.236 56.665 56.400 0.049 0.000 0.908 101 E CB -0.238 29.500 29.700 0.064 0.000 0.963 101 E HN 0.786 nan 8.360 nan 0.000 0.431 102 G N 1.175 109.977 108.800 0.003 0.000 2.147 102 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.244 102 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.244 102 G C -0.115 174.788 174.900 0.005 0.000 1.005 102 G CA 0.067 45.168 45.100 0.002 0.000 0.713 102 G HN 0.330 nan 8.290 nan 0.000 0.515 103 V N 0.720 120.637 119.914 0.005 0.000 2.409 103 V HA 0.469 4.589 4.120 -0.000 0.000 0.291 103 V C -1.883 174.215 176.094 0.006 0.000 1.020 103 V CA -1.887 60.418 62.300 0.009 0.000 0.848 103 V CB 2.077 33.910 31.823 0.017 0.000 0.990 103 V HN 0.083 nan 8.190 nan 0.000 0.430 104 P HA 0.208 nan 4.420 nan 0.000 0.267 104 P C -0.715 176.594 177.300 0.015 0.000 1.209 104 P CA 0.361 63.465 63.100 0.008 0.000 0.763 104 P CB 0.893 32.597 31.700 0.008 0.000 0.816 105 V N 4.300 124.226 119.914 0.019 0.000 2.914 105 V HA 0.636 4.756 4.120 -0.000 0.000 0.314 105 V C -0.188 175.933 176.094 0.045 0.000 1.084 105 V CA -0.388 61.931 62.300 0.031 0.000 0.963 105 V CB 2.092 33.933 31.823 0.030 0.000 1.025 105 V HN 0.882 nan 8.190 nan 0.000 0.432 106 C N 2.555 121.891 119.300 0.060 0.000 3.044 106 C HA 0.716 5.176 4.460 -0.000 0.000 0.315 106 C C 0.383 175.437 174.990 0.107 0.000 1.320 106 C CA -0.888 58.174 59.018 0.073 0.000 1.582 106 C CB 1.248 29.021 27.740 0.055 0.000 2.039 106 C HN 1.012 nan 8.230 nan 0.000 0.466 107 N N -0.080 118.680 118.700 0.099 0.000 2.725 107 N HA -0.144 4.596 4.740 -0.000 0.000 0.251 107 N C -0.321 175.288 175.510 0.165 0.000 1.031 107 N CA 0.853 53.961 53.050 0.096 0.000 0.720 107 N CB -1.064 37.480 38.487 0.096 0.000 0.930 107 N HN 0.866 nan 8.380 nan 0.000 0.543 108 V N 0.078 120.094 119.914 0.171 0.000 2.686 108 V HA 0.157 4.277 4.120 -0.000 0.000 0.295 108 V C 1.155 177.358 176.094 0.182 0.000 1.055 108 V CA -0.244 62.186 62.300 0.215 0.000 1.050 108 V CB 1.151 33.137 31.823 0.272 0.000 0.984 108 V HN 0.198 nan 8.190 nan 0.000 0.482 109 E N 2.077 122.376 120.200 0.166 0.000 2.318 109 E HA 0.303 4.653 4.350 -0.000 0.000 0.265 109 E C 0.589 177.280 176.600 0.153 0.000 1.069 109 E CA -0.310 56.139 56.400 0.083 0.000 0.893 109 E CB 1.535 31.292 29.700 0.095 0.000 1.076 109 E HN 0.651 nan 8.360 nan 0.000 0.414 110 S N 0.650 116.378 115.700 0.047 0.000 2.370 110 S HA -0.007 4.463 4.470 -0.000 0.000 0.214 110 S C 0.769 175.439 174.600 0.117 0.000 1.033 110 S CA 0.134 58.438 58.200 0.174 0.000 0.941 110 S CB 0.308 63.521 63.200 0.022 0.000 0.886 110 S HN 0.406 nan 8.310 nan 0.000 0.521 111 S N 2.755 118.486 115.700 0.051 0.000 2.451 111 S HA 0.505 4.975 4.470 -0.000 0.000 0.301 111 S C -2.875 171.747 174.600 0.037 0.000 1.116 111 S CA -2.073 56.153 58.200 0.042 0.000 1.093 111 S CB 1.180 64.394 63.200 0.024 0.000 1.017 111 S HN 0.206 nan 8.310 nan 0.000 0.482 112 P HA 0.140 nan 4.420 nan 0.000 0.260 112 P C 0.709 178.028 177.300 0.030 0.000 1.185 112 P CA 1.039 64.162 63.100 0.040 0.000 0.763 112 P CB 0.108 31.829 31.700 0.034 0.000 0.776 113 G N 3.832 112.656 108.800 0.039 0.000 2.141 113 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.231 113 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.231 113 G C 0.550 175.463 174.900 0.021 0.000 0.984 113 G CA 0.381 45.501 45.100 0.032 0.000 0.660 113 G HN 0.562 nan 8.290 nan 0.000 0.525 114 D N -0.685 119.722 120.400 0.013 0.000 2.234 114 D HA 0.362 5.002 4.640 -0.000 0.000 0.205 114 D C 1.961 178.236 176.300 -0.042 0.000 0.962 114 D CA 1.513 55.500 54.000 -0.020 0.000 0.855 114 D CB -0.423 40.352 40.800 -0.043 0.000 0.951 114 D HN 1.611 nan 8.370 nan 0.000 0.500 115 G N -1.355 107.427 108.800 -0.031 0.000 2.192 115 G HA2 0.223 4.183 3.960 -0.000 0.000 0.193 115 G HA3 0.223 4.183 3.960 -0.000 0.000 0.193 115 G C 0.662 175.364 174.900 -0.329 0.000 0.999 115 G CA 0.033 45.055 45.100 -0.130 0.000 0.659 115 G HN 1.313 nan 8.290 nan 0.000 0.503 116 G N -0.709 107.977 108.800 -0.190 0.000 3.225 116 G HA2 0.351 4.311 3.960 -0.000 0.000 0.686 116 G HA3 0.351 4.311 3.960 -0.000 0.000 0.686 116 G C 0.073 174.834 174.900 -0.230 0.000 1.105 116 G CA 0.510 45.489 45.100 -0.201 0.000 0.831 116 G HN 0.636 nan 8.290 nan 0.000 0.578 117 K N 1.056 121.269 120.400 -0.311 0.000 2.418 117 K HA 0.281 4.601 4.320 -0.000 0.000 0.208 117 K C 1.071 177.410 176.600 -0.436 0.000 1.261 117 K CA 0.559 56.545 56.287 -0.501 0.000 0.874 117 K CB 0.043 31.989 32.500 -0.924 0.000 1.451 117 K HN 0.460 nan 8.250 nan 0.000 0.466 118 F N 1.711 121.658 119.950 -0.005 0.000 2.380 118 F HA 0.399 4.926 4.527 -0.000 0.000 0.325 118 F C 0.889 176.688 175.800 -0.001 0.000 1.136 118 F CA -0.514 57.485 58.000 -0.002 0.000 1.171 118 F CB 0.354 39.355 39.000 0.003 0.000 1.230 118 F HN 0.187 nan 8.300 nan 0.000 0.554 119 A N 1.862 124.809 122.820 0.212 0.000 2.136 119 A HA -0.244 4.076 4.320 -0.000 0.000 0.274 119 A C 0.852 178.473 177.584 0.062 0.000 1.388 119 A CA 0.750 52.853 52.037 0.110 0.000 0.741 119 A CB -1.368 17.692 19.000 0.099 0.000 1.173 119 A HN 0.915 nan 8.150 nan 0.000 0.329 120 R N -0.276 120.244 120.500 0.034 0.000 2.521 120 R HA 0.396 4.736 4.340 -0.000 0.000 0.289 120 R C 0.946 177.240 176.300 -0.012 0.000 0.936 120 R CA 0.539 56.639 56.100 -0.001 0.000 1.089 120 R CB 0.724 31.005 30.300 -0.031 0.000 1.348 120 R HN 1.000 nan 8.270 nan 0.000 0.536 121 A N 0.999 123.819 122.820 0.000 0.000 2.287 121 A HA 0.398 4.718 4.320 -0.000 0.000 0.273 121 A C 0.094 177.674 177.584 -0.007 0.000 1.091 121 A CA -0.293 51.740 52.037 -0.008 0.000 0.817 121 A CB 0.562 19.564 19.000 0.003 0.000 1.069 121 A HN 0.140 nan 8.150 nan 0.000 0.492 122 S N 0.215 115.906 115.700 -0.014 0.000 2.737 122 S HA 0.337 4.807 4.470 -0.000 0.000 0.315 122 S C 1.443 176.039 174.600 -0.007 0.000 1.236 122 S CA 1.095 59.287 58.200 -0.013 0.000 1.093 122 S CB -0.304 62.886 63.200 -0.017 0.000 0.832 122 S HN 2.185 nan 8.310 nan 0.000 0.507 123 G N 1.648 110.445 108.800 -0.005 0.000 2.196 123 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.268 123 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.268 123 G C 0.329 175.231 174.900 0.003 0.000 0.975 123 G CA 0.381 45.480 45.100 -0.002 0.000 0.648 123 G HN 1.355 nan 8.290 nan 0.000 0.538 124 V N -1.461 118.457 119.914 0.008 0.000 3.170 124 V HA 0.875 4.995 4.120 -0.000 0.000 0.309 124 V C -0.105 175.999 176.094 0.018 0.000 1.071 124 V CA -0.303 62.005 62.300 0.013 0.000 1.063 124 V CB 1.672 33.507 31.823 0.019 0.000 1.123 124 V HN 1.310 nan 8.190 nan 0.000 0.464 125 N N 0.218 118.929 118.700 0.019 0.000 2.598 125 N HA 0.723 5.463 4.740 -0.000 0.000 0.263 125 N C -1.046 174.475 175.510 0.017 0.000 1.254 125 N CA -0.281 52.781 53.050 0.021 0.000 0.863 125 N CB 1.819 40.315 38.487 0.015 0.000 1.586 125 N HN 1.156 nan 8.380 nan 0.000 0.491 126 A N 0.411 123.243 122.820 0.020 0.000 2.312 126 A HA 0.666 4.986 4.320 -0.000 0.000 0.326 126 A C -0.737 176.844 177.584 -0.005 0.000 1.172 126 A CA -0.454 51.586 52.037 0.005 0.000 0.821 126 A CB 1.325 20.335 19.000 0.017 0.000 1.166 126 A HN 0.670 nan 8.150 nan 0.000 0.493 127 Q N 0.867 120.654 119.800 -0.021 0.000 2.307 127 Q HA 0.542 4.882 4.340 -0.000 0.000 0.262 127 Q C -1.291 174.685 176.000 -0.039 0.000 0.961 127 Q CA -0.415 55.374 55.803 -0.023 0.000 0.882 127 Q CB 1.386 30.110 28.738 -0.022 0.000 1.264 127 Q HN 0.685 nan 8.270 nan 0.000 0.446 128 L N 5.330 126.528 121.223 -0.042 0.000 2.290 128 L HA 0.323 4.663 4.340 -0.000 0.000 0.284 128 L C -0.793 176.030 176.870 -0.078 0.000 1.078 128 L CA 0.602 55.397 54.840 -0.076 0.000 0.815 128 L CB 0.426 42.436 42.059 -0.081 0.000 1.162 128 L HN 0.963 nan 8.230 nan 0.000 0.435 129 L N 2.226 123.392 121.223 -0.096 0.000 2.670 129 L HA 0.305 4.645 4.340 -0.000 0.000 0.177 129 L C 0.376 177.201 176.870 -0.075 0.000 1.181 129 L CA 0.076 54.874 54.840 -0.070 0.000 0.856 129 L CB -0.051 41.977 42.059 -0.052 0.000 1.205 129 L HN 0.518 nan 8.230 nan 0.000 0.506 130 T N -0.971 113.527 114.554 -0.093 0.000 2.895 130 T HA 0.445 4.795 4.350 -0.000 0.000 0.283 130 T C -1.082 173.554 174.700 -0.108 0.000 1.014 130 T CA -0.334 61.731 62.100 -0.058 0.000 1.037 130 T CB 1.744 70.595 68.868 -0.028 0.000 1.006 130 T HN 0.081 nan 8.240 nan 0.000 0.468 131 H N 0.116 119.185 119.070 -0.003 0.000 2.679 131 H HA 0.629 5.185 4.556 -0.000 0.000 0.367 131 H C -0.609 174.719 175.328 -0.001 0.000 1.162 131 H CA -0.522 55.525 56.048 -0.001 0.000 1.181 131 H CB 1.907 31.669 29.762 -0.000 0.000 1.693 131 H HN 0.729 nan 8.280 nan 0.000 0.538 132 D N -0.901 119.616 120.400 0.196 0.000 2.838 132 D HA 0.240 4.880 4.640 -0.000 0.000 0.334 132 D C 0.165 176.513 176.300 0.079 0.000 1.315 132 D CA -0.580 53.476 54.000 0.094 0.000 0.917 132 D CB 1.365 42.201 40.800 0.059 0.000 1.435 132 D HN 0.432 nan 8.370 nan 0.000 0.517 133 R N -0.228 120.299 120.500 0.043 0.000 2.254 133 R HA 0.289 4.629 4.340 -0.000 0.000 0.195 133 R C 0.891 177.212 176.300 0.034 0.000 0.957 133 R CA 0.295 56.413 56.100 0.030 0.000 1.024 133 R CB 0.181 30.489 30.300 0.015 0.000 0.952 133 R HN 0.296 nan 8.270 nan 0.000 0.484 134 N N -0.374 118.348 118.700 0.036 0.000 2.571 134 N HA 0.033 4.773 4.740 -0.000 0.000 0.195 134 N C -0.033 175.497 175.510 0.033 0.000 1.040 134 N CA 0.456 53.524 53.050 0.030 0.000 0.890 134 N CB 0.963 39.463 38.487 0.021 0.000 1.233 134 N HN -0.103 nan 8.380 nan 0.000 0.435 135 V N 0.439 120.374 119.914 0.036 0.000 2.876 135 V HA 0.757 4.877 4.120 -0.000 0.000 0.312 135 V C -1.553 174.551 176.094 0.017 0.000 1.085 135 V CA -0.752 61.562 62.300 0.023 0.000 0.945 135 V CB 1.921 33.749 31.823 0.008 0.000 1.017 135 V HN 0.178 nan 8.190 nan 0.000 0.428 136 A N 5.196 128.006 122.820 -0.017 0.000 2.363 136 A HA 0.703 5.023 4.320 -0.000 0.000 0.296 136 A C -0.886 176.642 177.584 -0.093 0.000 1.237 136 A CA -0.424 51.558 52.037 -0.092 0.000 0.773 136 A CB 1.155 20.096 19.000 -0.098 0.000 1.153 136 A HN 0.863 nan 8.150 nan 0.000 0.473 137 V N 3.593 123.446 119.914 -0.102 0.000 2.415 137 V HA 0.221 4.341 4.120 -0.000 0.000 0.267 137 V C 0.081 176.116 176.094 -0.099 0.000 1.042 137 V CA 0.012 62.261 62.300 -0.086 0.000 1.000 137 V CB 0.795 32.579 31.823 -0.066 0.000 1.015 137 V HN 0.564 nan 8.190 nan 0.000 0.478 138 V N 5.491 125.347 119.914 -0.097 0.000 2.459 138 V HA 0.392 4.512 4.120 -0.000 0.000 0.295 138 V C 0.174 176.206 176.094 -0.103 0.000 1.029 138 V CA -0.997 61.246 62.300 -0.095 0.000 0.874 138 V CB 1.765 33.535 31.823 -0.088 0.000 0.985 138 V HN 0.793 nan 8.190 nan 0.000 0.438 139 K N 5.372 125.724 120.400 -0.081 0.000 2.268 139 K HA 0.480 4.800 4.320 -0.000 0.000 0.276 139 K C -0.477 176.079 176.600 -0.073 0.000 1.080 139 K CA -0.436 55.806 56.287 -0.075 0.000 0.910 139 K CB 0.454 32.923 32.500 -0.052 0.000 1.163 139 K HN 0.605 nan 8.250 nan 0.000 0.465 140 L N 5.652 126.813 121.223 -0.104 0.000 2.476 140 L HA 0.111 4.451 4.340 -0.000 0.000 0.264 140 L C -0.961 175.883 176.870 -0.043 0.000 1.224 140 L CA -1.538 53.246 54.840 -0.093 0.000 0.821 140 L CB 0.274 42.228 42.059 -0.174 0.000 1.101 140 L HN 0.544 nan 8.230 nan 0.000 0.488 141 P HA -0.164 nan 4.420 nan 0.000 0.222 141 P C 1.088 178.387 177.300 -0.002 0.000 1.142 141 P CA 1.234 64.334 63.100 0.001 0.000 0.788 141 P CB 0.054 31.766 31.700 0.019 0.000 0.767 142 S N -2.039 113.655 115.700 -0.009 0.000 2.558 142 S HA 0.295 4.765 4.470 -0.000 0.000 0.217 142 S C 1.615 176.206 174.600 -0.015 0.000 0.975 142 S CA 0.458 58.654 58.200 -0.007 0.000 0.912 142 S CB -0.928 62.269 63.200 -0.005 0.000 0.776 142 S HN 0.301 nan 8.310 nan 0.000 0.526 143 G N 0.857 109.642 108.800 -0.024 0.000 2.132 143 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.234 143 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.234 143 G C -0.284 174.595 174.900 -0.036 0.000 0.989 143 G CA 0.143 45.227 45.100 -0.026 0.000 0.676 143 G HN 0.645 nan 8.290 nan 0.000 0.522 144 E N 0.517 120.686 120.200 -0.052 0.000 2.197 144 E HA 0.488 4.838 4.350 -0.000 0.000 0.281 144 E C 0.601 177.150 176.600 -0.085 0.000 0.995 144 E CA -0.970 55.392 56.400 -0.064 0.000 0.808 144 E CB 0.255 29.912 29.700 -0.072 0.000 1.093 144 E HN 0.122 nan 8.360 nan 0.000 0.394 145 M N 4.259 123.815 119.600 -0.073 0.000 2.557 145 M HA 0.141 4.620 4.480 -0.000 0.000 0.328 145 M C -0.257 175.985 176.300 -0.096 0.000 1.423 145 M CA -0.207 55.046 55.300 -0.077 0.000 1.418 145 M CB -0.547 32.021 32.600 -0.054 0.000 1.381 145 M HN 0.161 nan 8.290 nan 0.000 0.467 146 K N 3.509 123.826 120.400 -0.138 0.000 2.262 146 K HA 0.260 4.580 4.320 -0.000 0.000 0.282 146 K C -0.393 176.136 176.600 -0.119 0.000 1.066 146 K CA -0.096 56.091 56.287 -0.167 0.000 0.901 146 K CB 0.643 32.954 32.500 -0.316 0.000 1.089 146 K HN 0.412 nan 8.250 nan 0.000 0.476 147 R N 4.819 125.271 120.500 -0.080 0.000 2.242 147 R HA 0.286 4.626 4.340 -0.000 0.000 0.334 147 R C -0.377 175.903 176.300 -0.033 0.000 1.071 147 R CA -0.235 55.836 56.100 -0.050 0.000 0.922 147 R CB 0.259 30.540 30.300 -0.032 0.000 1.023 147 R HN 0.454 nan 8.270 nan 0.000 0.458 148 L N 1.360 122.567 121.223 -0.027 0.000 2.303 148 L HA 0.337 4.677 4.340 -0.000 0.000 0.266 148 L C -0.082 176.799 176.870 0.019 0.000 1.011 148 L CA -1.053 53.792 54.840 0.008 0.000 0.818 148 L CB 2.011 44.082 42.059 0.020 0.000 1.326 148 L HN 0.474 nan 8.230 nan 0.000 0.435 149 D N 1.705 122.128 120.400 0.038 0.000 2.390 149 D HA 0.100 4.740 4.640 -0.000 0.000 0.249 149 D C -1.472 174.855 176.300 0.045 0.000 1.144 149 D CA -1.161 52.863 54.000 0.040 0.000 0.880 149 D CB 1.222 42.048 40.800 0.043 0.000 1.182 149 D HN 0.213 nan 8.370 nan 0.000 0.451 150 P HA -0.170 nan 4.420 nan 0.000 0.225 150 P C 0.849 178.186 177.300 0.060 0.000 1.148 150 P CA 0.757 63.900 63.100 0.071 0.000 0.779 150 P CB 0.366 32.123 31.700 0.095 0.000 0.780 151 Q N -0.675 119.153 119.800 0.046 0.000 2.444 151 Q HA 0.062 4.402 4.340 -0.000 0.000 0.206 151 Q C 0.080 176.104 176.000 0.039 0.000 0.948 151 Q CA 0.051 55.876 55.803 0.036 0.000 0.946 151 Q CB -1.075 27.680 28.738 0.028 0.000 1.027 151 Q HN 0.138 nan 8.270 nan 0.000 0.513 152 C N 2.328 121.658 119.300 0.051 0.000 2.566 152 C HA 0.304 4.764 4.460 -0.000 0.000 0.393 152 C C 0.395 175.421 174.990 0.059 0.000 1.309 152 C CA -0.595 58.462 59.018 0.065 0.000 1.801 152 C CB -0.604 27.189 27.740 0.087 0.000 2.493 152 C HN 0.407 nan 8.230 nan 0.000 0.575 153 R N 2.367 122.901 120.500 0.056 0.000 2.641 153 R HA 0.576 4.916 4.340 -0.000 0.000 0.269 153 R C -0.098 176.230 176.300 0.046 0.000 1.074 153 R CA 0.010 56.113 56.100 0.004 0.000 1.133 153 R CB 0.415 30.669 30.300 -0.077 0.000 1.029 153 R HN 0.835 nan 8.270 nan 0.000 0.488 154 A N 1.004 123.812 122.820 -0.020 0.000 2.589 154 A HA 0.407 4.727 4.320 -0.000 0.000 0.296 154 A C -0.951 176.632 177.584 -0.003 0.000 1.062 154 A CA -0.805 51.267 52.037 0.057 0.000 0.686 154 A CB 1.875 20.918 19.000 0.071 0.000 1.282 154 A HN 0.560 nan 8.150 nan 0.000 0.404 155 T N 2.288 116.879 114.554 0.063 0.000 2.837 155 T HA 0.529 4.879 4.350 -0.000 0.000 0.285 155 T C 0.278 175.004 174.700 0.043 0.000 0.984 155 T CA -0.016 62.112 62.100 0.046 0.000 1.049 155 T CB 0.431 69.364 68.868 0.108 0.000 0.947 155 T HN 0.430 nan 8.240 nan 0.000 0.472 156 I N 2.649 123.235 120.570 0.027 0.000 2.474 156 I HA 0.523 4.693 4.170 -0.000 0.000 0.287 156 I C 1.111 177.242 176.117 0.025 0.000 1.048 156 I CA 0.360 61.675 61.300 0.024 0.000 1.383 156 I CB 0.398 38.409 38.000 0.018 0.000 1.412 156 I HN 0.935 nan 8.210 nan 0.000 0.531 157 G N 4.109 112.922 108.800 0.022 0.000 2.555 157 G HA2 0.004 3.964 3.960 -0.000 0.000 0.686 157 G HA3 0.004 3.964 3.960 -0.000 0.000 0.686 157 G C -0.703 174.210 174.900 0.020 0.000 1.275 157 G CA -0.571 44.540 45.100 0.018 0.000 0.871 157 G HN 0.844 nan 8.290 nan 0.000 0.603 158 V N -1.319 118.604 119.914 0.015 0.000 2.953 158 V HA 0.779 4.899 4.120 -0.000 0.000 0.304 158 V C 1.224 177.326 176.094 0.014 0.000 1.073 158 V CA -0.445 61.864 62.300 0.014 0.000 1.064 158 V CB 1.352 33.181 31.823 0.009 0.000 1.047 158 V HN 1.406 nan 8.190 nan 0.000 0.478 159 V N 2.655 122.577 119.914 0.013 0.000 2.811 159 V HA 0.537 4.657 4.120 -0.000 0.000 0.302 159 V C 1.059 177.154 176.094 0.001 0.000 1.063 159 V CA 0.375 62.680 62.300 0.008 0.000 1.088 159 V CB 0.650 32.476 31.823 0.005 0.000 0.982 159 V HN 1.389 nan 8.190 nan 0.000 0.485 160 A N 2.853 125.671 122.820 -0.002 0.000 2.296 160 A HA 0.625 4.945 4.320 -0.000 0.000 0.264 160 A C 1.338 178.917 177.584 -0.008 0.000 1.097 160 A CA 0.289 52.323 52.037 -0.005 0.000 0.811 160 A CB -0.031 18.966 19.000 -0.005 0.000 1.072 160 A HN 2.230 nan 8.150 nan 0.000 0.495 161 G N -0.845 107.951 108.800 -0.007 0.000 2.132 161 G HA2 0.098 4.058 3.960 -0.000 0.000 0.228 161 G HA3 0.098 4.058 3.960 -0.000 0.000 0.228 161 G C 0.801 175.693 174.900 -0.013 0.000 1.000 161 G CA 0.468 45.563 45.100 -0.008 0.000 0.693 161 G HN 1.899 nan 8.290 nan 0.000 0.515 162 G N -1.093 107.700 108.800 -0.011 0.000 2.559 162 G HA2 0.520 4.480 3.960 -0.000 0.000 0.235 162 G HA3 0.520 4.480 3.960 -0.000 0.000 0.235 162 G C 1.499 176.388 174.900 -0.019 0.000 1.266 162 G CA 1.384 46.476 45.100 -0.013 0.000 0.847 162 G HN 1.937 nan 8.290 nan 0.000 0.583 163 G N 0.595 109.383 108.800 -0.021 0.000 2.143 163 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.248 163 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.248 163 G C 1.299 176.172 174.900 -0.044 0.000 0.991 163 G CA 0.859 45.941 45.100 -0.028 0.000 0.689 163 G HN 0.867 nan 8.290 nan 0.000 0.522 164 R N -0.208 120.263 120.500 -0.049 0.000 2.096 164 R HA -0.063 4.277 4.340 -0.000 0.000 0.235 164 R C 2.353 178.585 176.300 -0.113 0.000 1.127 164 R CA 2.012 58.067 56.100 -0.075 0.000 0.968 164 R CB -0.433 29.832 30.300 -0.059 0.000 0.861 164 R HN 0.378 nan 8.270 nan 0.000 0.440 165 T N 0.980 115.485 114.554 -0.082 0.000 3.072 165 T HA -0.050 4.300 4.350 -0.000 0.000 0.266 165 T C 0.737 175.390 174.700 -0.078 0.000 1.127 165 T CA 0.990 63.042 62.100 -0.080 0.000 1.107 165 T CB -0.102 68.747 68.868 -0.031 0.000 0.910 165 T HN 0.306 nan 8.240 nan 0.000 0.513 166 D N 1.048 121.406 120.400 -0.069 0.000 2.123 166 D HA 0.003 4.643 4.640 -0.000 0.000 0.200 166 D C 1.114 177.374 176.300 -0.066 0.000 0.976 166 D CA 0.976 54.943 54.000 -0.054 0.000 0.831 166 D CB 0.030 40.806 40.800 -0.040 0.000 0.974 166 D HN 0.332 nan 8.370 nan 0.000 0.469 167 K N 1.973 122.314 120.400 -0.098 0.000 2.234 167 K HA 0.196 4.516 4.320 -0.000 0.000 0.282 167 K C -2.392 174.113 176.600 -0.157 0.000 1.039 167 K CA -1.434 54.791 56.287 -0.104 0.000 0.928 167 K CB 1.345 33.782 32.500 -0.105 0.000 1.039 167 K HN -0.084 nan 8.250 nan 0.000 0.470 168 P HA 0.056 nan 4.420 nan 0.000 0.274 168 P C 0.224 177.468 177.300 -0.092 0.000 1.246 168 P CA -0.205 62.852 63.100 -0.071 0.000 0.795 168 P CB 0.412 32.123 31.700 0.018 0.000 1.006 169 F N -0.040 119.915 119.950 0.009 0.000 2.407 169 F HA -0.151 4.376 4.527 -0.000 0.000 0.299 169 F C 2.169 177.978 175.800 0.014 0.000 1.097 169 F CA 0.811 58.813 58.000 0.004 0.000 1.422 169 F CB -0.167 38.828 39.000 -0.007 0.000 1.067 169 F HN 0.028 nan 8.300 nan 0.000 0.539 170 V N -1.294 118.741 119.914 0.201 0.000 0.558 170 V HA -0.448 3.672 4.120 -0.000 0.000 0.092 170 V C 0.421 176.589 176.094 0.124 0.000 2.022 170 V CA 2.368 64.744 62.300 0.127 0.000 3.478 170 V CB -1.388 30.485 31.823 0.085 0.000 0.770 170 V HN 0.464 nan 8.190 nan 0.000 0.801 171 K N 0.252 120.732 120.400 0.133 0.000 2.328 171 K HA 0.889 5.209 4.320 -0.000 0.000 0.246 171 K C 0.723 177.380 176.600 0.095 0.000 0.955 171 K CA -0.122 56.228 56.287 0.104 0.000 0.817 171 K CB 2.372 34.922 32.500 0.084 0.000 1.208 171 K HN 0.393 nan 8.250 nan 0.000 0.432 172 A N 2.264 125.145 122.820 0.102 0.000 1.986 172 A HA -0.128 4.192 4.320 -0.000 0.000 0.220 172 A C 2.013 179.632 177.584 0.059 0.000 1.171 172 A CA 2.055 54.182 52.037 0.151 0.000 0.640 172 A CB -1.339 17.809 19.000 0.247 0.000 0.811 172 A HN 0.985 nan 8.150 nan 0.000 0.451 173 G N -0.199 108.621 108.800 0.035 0.000 2.432 173 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.219 173 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.219 173 G C 1.331 176.213 174.900 -0.029 0.000 1.135 173 G CA 1.026 46.106 45.100 -0.033 0.000 0.767 173 G HN 0.561 nan 8.290 nan 0.000 0.550 174 N N 0.377 119.112 118.700 0.057 0.000 2.270 174 N HA -0.015 4.725 4.740 -0.000 0.000 0.181 174 N C 2.035 177.526 175.510 -0.032 0.000 1.016 174 N CA 0.515 53.656 53.050 0.153 0.000 0.870 174 N CB -0.137 38.508 38.487 0.264 0.000 0.979 174 N HN 0.139 nan 8.380 nan 0.000 0.431 175 K N 0.546 120.702 120.400 -0.407 0.000 2.062 175 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 175 K C 1.834 177.831 176.600 -1.007 0.000 1.051 175 K CA 0.789 56.477 56.287 -0.999 0.000 0.941 175 K CB -0.398 31.364 32.500 -1.229 0.000 0.719 175 K HN 0.323 nan 8.250 nan 0.000 0.440 176 H N 0.378 118.866 119.070 -0.970 0.000 2.289 176 H HA -0.158 4.398 4.556 -0.000 0.000 0.296 176 H C 1.958 177.035 175.328 -0.418 0.000 1.091 176 H CA 2.259 57.891 56.048 -0.694 0.000 1.274 176 H CB -0.003 29.520 29.762 -0.399 0.000 1.364 176 H HN 0.278 nan 8.280 nan 0.000 0.490 177 H N 0.168 119.121 119.070 -0.195 0.000 2.389 177 H HA -0.069 4.487 4.556 -0.000 0.000 0.299 177 H C 2.311 177.548 175.328 -0.152 0.000 1.081 177 H CA 1.384 57.349 56.048 -0.139 0.000 1.345 177 H CB -0.103 29.661 29.762 0.005 0.000 1.393 177 H HN 0.400 nan 8.280 nan 0.000 0.520 178 K N 0.346 120.713 120.400 -0.054 0.000 2.057 178 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 178 K C 2.020 178.553 176.600 -0.111 0.000 1.050 178 K CA 0.903 57.171 56.287 -0.032 0.000 0.935 178 K CB 0.032 32.545 32.500 0.022 0.000 0.715 178 K HN 0.072 nan 8.250 nan 0.000 0.439 179 M N 0.907 120.341 119.600 -0.276 0.000 2.394 179 M HA -0.072 4.408 4.480 -0.000 0.000 0.264 179 M C 1.778 177.996 176.300 -0.138 0.000 1.073 179 M CA 1.250 56.412 55.300 -0.229 0.000 1.111 179 M CB 0.123 32.502 32.600 -0.367 0.000 1.401 179 M HN -0.047 nan 8.290 nan 0.000 0.448 180 K N -0.599 119.688 120.400 -0.189 0.000 2.432 180 K HA 0.063 4.383 4.320 -0.000 0.000 0.196 180 K C 1.246 177.826 176.600 -0.034 0.000 1.038 180 K CA 1.037 57.242 56.287 -0.136 0.000 0.986 180 K CB 0.112 32.486 32.500 -0.210 0.000 0.782 180 K HN 0.315 nan 8.250 nan 0.000 0.485 181 A N 0.398 123.221 122.820 0.005 0.000 2.348 181 A HA 0.198 4.518 4.320 -0.000 0.000 0.224 181 A C 0.289 177.971 177.584 0.163 0.000 1.227 181 A CA -0.212 51.879 52.037 0.090 0.000 0.885 181 A CB 0.204 19.268 19.000 0.107 0.000 0.933 181 A HN 0.003 nan 8.150 nan 0.000 0.506 182 R N -1.584 118.974 120.500 0.098 0.000 2.943 182 R HA 0.512 4.852 4.340 -0.000 0.000 0.246 182 R C 0.377 176.740 176.300 0.105 0.000 1.201 182 R CA -0.289 55.891 56.100 0.133 0.000 1.056 182 R CB 0.266 30.612 30.300 0.076 0.000 1.243 182 R HN 0.078 nan 8.270 nan 0.000 0.498 183 G N 0.675 109.547 108.800 0.121 0.000 3.717 183 G HA2 0.261 4.221 3.960 -0.000 0.000 0.258 183 G HA3 0.261 4.221 3.960 -0.000 0.000 0.258 183 G C -0.727 174.241 174.900 0.113 0.000 1.088 183 G CA 0.029 45.192 45.100 0.105 0.000 1.737 183 G HN 0.302 nan 8.290 nan 0.000 0.648 184 T N -0.224 114.388 114.554 0.096 0.000 2.916 184 T HA 0.396 4.746 4.350 -0.000 0.000 0.298 184 T C -0.492 174.275 174.700 0.112 0.000 1.031 184 T CA -0.851 61.323 62.100 0.125 0.000 0.993 184 T CB 2.504 71.444 68.868 0.120 0.000 1.045 184 T HN 0.249 nan 8.240 nan 0.000 0.454 185 K N 1.921 122.398 120.400 0.129 0.000 2.297 185 K HA 0.477 4.797 4.320 -0.000 0.000 0.286 185 K C -1.560 175.139 176.600 0.165 0.000 1.053 185 K CA -0.483 55.834 56.287 0.051 0.000 0.940 185 K CB 0.536 33.032 32.500 -0.005 0.000 1.019 185 K HN 0.694 nan 8.250 nan 0.000 0.475 186 W N 6.749 128.019 121.300 -0.050 0.000 3.138 186 W HA 0.452 5.112 4.660 -0.000 0.000 0.331 186 W C -2.346 174.154 176.519 -0.031 0.000 1.166 186 W CA -1.622 55.700 57.345 -0.038 0.000 1.212 186 W CB 1.200 30.624 29.460 -0.059 0.000 1.399 186 W HN 0.634 nan 8.180 nan 0.000 0.514 187 P HA 0.295 nan 4.420 nan 0.000 0.277 187 P C -1.098 175.865 177.300 -0.562 0.000 1.271 187 P CA -0.223 62.095 63.100 -1.304 0.000 0.795 187 P CB 0.930 31.846 31.700 -1.307 0.000 1.101 188 N N 0.029 118.458 118.700 -0.452 0.000 2.457 188 N HA 0.241 4.981 4.740 -0.000 0.000 0.250 188 N C -0.599 174.812 175.510 -0.164 0.000 0.982 188 N CA -0.347 52.586 53.050 -0.195 0.000 0.941 188 N CB 1.420 39.857 38.487 -0.084 0.000 1.120 188 N HN 0.117 nan 8.380 nan 0.000 0.505 189 V N 3.109 122.944 119.914 -0.132 0.000 2.465 189 V HA 0.254 4.374 4.120 -0.000 0.000 0.279 189 V C 0.861 176.894 176.094 -0.102 0.000 1.045 189 V CA -0.653 61.581 62.300 -0.110 0.000 0.938 189 V CB 0.771 32.537 31.823 -0.095 0.000 0.986 189 V HN 0.472 nan 8.190 nan 0.000 0.467 190 R N 2.953 123.402 120.500 -0.086 0.000 2.590 190 R HA 0.270 4.609 4.340 -0.000 0.000 0.274 190 R C 1.582 177.799 176.300 -0.139 0.000 1.061 190 R CA 0.650 56.700 56.100 -0.085 0.000 1.081 190 R CB 0.354 30.630 30.300 -0.039 0.000 0.984 190 R HN 0.905 nan 8.270 nan 0.000 0.448 191 G N 1.026 109.673 108.800 -0.255 0.000 2.422 191 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.218 191 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.218 191 G C 1.078 175.945 174.900 -0.054 0.000 1.146 191 G CA 0.387 45.188 45.100 -0.499 0.000 0.769 191 G HN 0.402 nan 8.290 nan 0.000 0.547 192 V N 0.978 120.924 119.914 0.053 0.000 2.867 192 V HA 0.016 4.136 4.120 -0.000 0.000 0.260 192 V C 2.837 178.946 176.094 0.026 0.000 1.099 192 V CA 1.625 63.964 62.300 0.065 0.000 1.122 192 V CB -0.141 31.692 31.823 0.017 0.000 0.708 192 V HN 0.465 nan 8.190 nan 0.000 0.490 193 A N -1.431 121.388 122.820 -0.002 0.000 2.308 193 A HA 0.392 4.712 4.320 -0.000 0.000 0.217 193 A C 1.093 178.674 177.584 -0.005 0.000 1.216 193 A CA 0.051 52.084 52.037 -0.007 0.000 0.864 193 A CB -0.069 18.917 19.000 -0.024 0.000 0.902 193 A HN 0.468 nan 8.150 nan 0.000 0.499 194 M N -0.183 119.418 119.600 0.002 0.000 2.527 194 M HA 0.293 4.773 4.480 -0.000 0.000 0.283 194 M C -0.280 176.042 176.300 0.037 0.000 1.188 194 M CA -0.785 54.524 55.300 0.015 0.000 0.941 194 M CB 0.248 32.859 32.600 0.019 0.000 1.498 194 M HN 0.058 nan 8.290 nan 0.000 0.510 195 N N 0.054 118.776 118.700 0.037 0.000 2.463 195 N HA 0.297 5.037 4.740 -0.000 0.000 0.270 195 N C 0.469 176.008 175.510 0.048 0.000 1.205 195 N CA -0.033 53.038 53.050 0.035 0.000 0.974 195 N CB 1.200 39.701 38.487 0.024 0.000 1.197 195 N HN 0.746 nan 8.380 nan 0.000 0.504 196 A N 0.826 123.669 122.820 0.038 0.000 1.978 196 A HA -0.130 4.190 4.320 -0.000 0.000 0.220 196 A C 2.056 179.652 177.584 0.021 0.000 1.170 196 A CA 1.438 53.495 52.037 0.033 0.000 0.636 196 A CB -0.678 18.335 19.000 0.022 0.000 0.810 196 A HN 0.473 nan 8.150 nan 0.000 0.448 197 V N 0.146 120.070 119.914 0.017 0.000 2.515 197 V HA -0.181 3.939 4.120 -0.000 0.000 0.250 197 V C 1.625 177.724 176.094 0.009 0.000 1.058 197 V CA 2.623 64.928 62.300 0.007 0.000 1.064 197 V CB -0.511 31.317 31.823 0.007 0.000 0.675 197 V HN 0.562 nan 8.190 nan 0.000 0.461 198 D N -1.838 118.580 120.400 0.030 0.000 2.271 198 D HA 0.121 4.761 4.640 -0.000 0.000 0.206 198 D C 0.539 176.891 176.300 0.086 0.000 0.967 198 D CA 0.714 54.743 54.000 0.048 0.000 0.867 198 D CB 0.300 41.133 40.800 0.054 0.000 0.960 198 D HN 0.665 nan 8.370 nan 0.000 0.509 199 H N -2.022 117.025 119.070 -0.038 0.000 3.079 199 H HA 0.213 4.769 4.556 -0.000 0.000 0.356 199 H C -2.197 173.083 175.328 -0.080 0.000 1.221 199 H CA -1.079 54.924 56.048 -0.076 0.000 1.185 199 H CB 2.294 32.020 29.762 -0.059 0.000 1.882 199 H HN -0.342 nan 8.280 nan 0.000 0.543 200 P HA -0.081 nan 4.420 nan 0.000 0.221 200 P C 0.392 177.739 177.300 0.079 0.000 1.145 200 P CA 1.419 64.354 63.100 -0.275 0.000 0.795 200 P CB 0.131 31.518 31.700 -0.523 0.000 0.775 201 F N -1.909 118.147 119.950 0.177 0.000 2.727 201 F HA 0.256 4.783 4.527 -0.000 0.000 0.302 201 F C 1.668 177.506 175.800 0.064 0.000 1.097 201 F CA -0.926 57.153 58.000 0.131 0.000 1.330 201 F CB 0.154 39.265 39.000 0.184 0.000 1.084 201 F HN -0.139 nan 8.300 nan 0.000 0.578 202 G N 0.369 109.322 108.800 0.254 0.000 2.572 202 G HA2 0.482 4.442 3.960 -0.000 0.000 0.261 202 G HA3 0.482 4.442 3.960 -0.000 0.000 0.261 202 G C 0.189 175.128 174.900 0.066 0.000 1.197 202 G CA 0.412 45.591 45.100 0.132 0.000 0.870 202 G HN 0.454 nan 8.290 nan 0.000 0.548 203 G N -1.376 107.449 108.800 0.043 0.000 2.549 203 G HA2 0.567 4.527 3.960 -0.000 0.000 0.404 203 G HA3 0.567 4.527 3.960 -0.000 0.000 0.404 203 G C 0.505 175.420 174.900 0.026 0.000 1.292 203 G CA 0.421 45.538 45.100 0.028 0.000 0.935 203 G HN 2.899 nan 8.290 nan 0.000 0.512 204 G N -2.221 106.603 108.800 0.040 0.000 2.795 204 G HA2 0.420 4.380 3.960 -0.000 0.000 0.664 204 G HA3 0.420 4.380 3.960 -0.000 0.000 0.664 204 G C 1.307 176.255 174.900 0.079 0.000 1.381 204 G CA 0.885 46.034 45.100 0.082 0.000 0.853 204 G HN 2.410 nan 8.290 nan 0.000 0.545 205 G N -0.419 108.435 108.800 0.090 0.000 2.603 205 G HA2 0.435 4.395 3.960 -0.000 0.000 0.214 205 G HA3 0.435 4.395 3.960 -0.000 0.000 0.214 205 G C 0.784 175.717 174.900 0.054 0.000 1.140 205 G CA 1.319 46.452 45.100 0.056 0.000 0.800 205 G HN 1.186 nan 8.290 nan 0.000 0.533 206 R N -0.551 120.004 120.500 0.090 0.000 2.867 206 R HA 0.527 4.867 4.340 -0.000 0.000 0.268 206 R C -1.207 175.194 176.300 0.167 0.000 1.014 206 R CA -0.843 55.304 56.100 0.080 0.000 0.946 206 R CB 1.046 31.354 30.300 0.015 0.000 1.208 206 R HN -0.041 nan 8.270 nan 0.000 0.477 207 Q N 1.880 121.747 119.800 0.112 0.000 2.344 207 Q HA 0.191 4.531 4.340 -0.000 0.000 0.253 207 Q C -1.053 175.040 176.000 0.156 0.000 1.050 207 Q CA -0.049 55.818 55.803 0.106 0.000 0.912 207 Q CB 0.537 29.303 28.738 0.046 0.000 1.258 207 Q HN 0.743 nan 8.270 nan 0.000 0.443 208 H N 0.207 119.253 119.070 -0.040 0.000 3.042 208 H HA 0.555 5.111 4.556 -0.000 0.000 0.346 208 H C -2.986 172.271 175.328 -0.118 0.000 1.294 208 H CA -2.255 53.744 56.048 -0.081 0.000 1.141 208 H CB 1.113 30.837 29.762 -0.063 0.000 1.872 208 H HN 0.244 nan 8.280 nan 0.000 0.541 209 P HA 0.114 nan 4.420 nan 0.000 0.276 209 P C 0.647 177.709 177.300 -0.396 0.000 1.244 209 P CA 0.052 62.824 63.100 -0.546 0.000 0.801 209 P CB 1.657 32.756 31.700 -1.002 0.000 1.006 210 G N 2.325 111.012 108.800 -0.188 0.000 2.434 210 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.214 210 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.214 210 G C 0.546 175.433 174.900 -0.021 0.000 1.202 210 G CA 0.631 45.672 45.100 -0.098 0.000 0.788 210 G HN 0.474 nan 8.290 nan 0.000 0.539 211 K N 0.162 120.588 120.400 0.043 0.000 2.354 211 K HA 0.414 4.734 4.320 -0.000 0.000 0.238 211 K C -2.534 174.085 176.600 0.033 0.000 1.068 211 K CA -1.841 54.477 56.287 0.053 0.000 0.925 211 K CB 1.015 33.567 32.500 0.087 0.000 1.286 211 K HN -0.034 nan 8.250 nan 0.000 0.500 212 P HA 0.064 nan 4.420 nan 0.000 0.271 212 P C -0.502 176.847 177.300 0.081 0.000 1.218 212 P CA -0.025 63.090 63.100 0.026 0.000 0.780 212 P CB 0.734 32.452 31.700 0.031 0.000 0.901 213 K N 0.271 120.699 120.400 0.047 0.000 2.211 213 K HA 0.014 4.333 4.320 -0.000 0.000 0.203 213 K C 0.626 177.336 176.600 0.183 0.000 1.050 213 K CA 0.840 57.229 56.287 0.169 0.000 0.945 213 K CB -0.173 32.370 32.500 0.071 0.000 0.732 213 K HN 0.362 nan 8.250 nan 0.000 0.451 214 S N 1.895 117.657 115.700 0.102 0.000 2.503 214 S HA 0.089 4.559 4.470 -0.000 0.000 0.317 214 S C -0.115 174.527 174.600 0.070 0.000 1.162 214 S CA -0.357 57.889 58.200 0.077 0.000 1.124 214 S CB -0.112 63.118 63.200 0.050 0.000 1.207 214 S HN 0.105 nan 8.310 nan 0.000 0.538 215 I N 3.074 123.685 120.570 0.068 0.000 2.499 215 I HA 0.305 4.475 4.170 -0.000 0.000 0.296 215 I C 0.594 176.726 176.117 0.025 0.000 0.992 215 I CA -0.020 61.305 61.300 0.042 0.000 1.297 215 I CB 1.536 39.551 38.000 0.025 0.000 1.410 215 I HN 0.495 nan 8.210 nan 0.000 0.507 216 S N 5.566 121.275 115.700 0.015 0.000 2.585 216 S HA 0.176 4.646 4.470 -0.000 0.000 0.273 216 S C 1.402 176.004 174.600 0.003 0.000 1.339 216 S CA -0.216 57.989 58.200 0.009 0.000 1.028 216 S CB 0.598 63.802 63.200 0.006 0.000 0.906 216 S HN 0.672 nan 8.310 nan 0.000 0.528 217 R N 2.158 122.661 120.500 0.004 0.000 2.120 217 R HA -0.029 4.311 4.340 -0.000 0.000 0.234 217 R C 0.968 177.266 176.300 -0.004 0.000 1.123 217 R CA 1.227 57.328 56.100 0.001 0.000 0.975 217 R CB -0.828 29.474 30.300 0.003 0.000 0.866 217 R HN 0.684 nan 8.270 nan 0.000 0.446 218 N N 0.649 119.346 118.700 -0.005 0.000 2.521 218 N HA -0.007 4.733 4.740 -0.000 0.000 0.188 218 N C 0.112 175.614 175.510 -0.014 0.000 1.146 218 N CA 0.258 53.303 53.050 -0.008 0.000 0.893 218 N CB 0.096 38.579 38.487 -0.006 0.000 0.975 218 N HN 0.087 nan 8.380 nan 0.000 0.451 219 A N 2.714 125.524 122.820 -0.017 0.000 2.477 219 A HA 0.249 4.569 4.320 -0.000 0.000 0.246 219 A C -1.827 175.736 177.584 -0.034 0.000 1.078 219 A CA -0.849 51.172 52.037 -0.027 0.000 0.770 219 A CB -0.029 18.953 19.000 -0.031 0.000 1.011 219 A HN 0.037 nan 8.150 nan 0.000 0.494 220 P HA 0.242 nan 4.420 nan 0.000 0.274 220 P C -2.822 174.443 177.300 -0.058 0.000 1.231 220 P CA -1.552 61.521 63.100 -0.044 0.000 0.790 220 P CB 0.143 31.817 31.700 -0.042 0.000 0.951 221 P HA 0.087 nan 4.420 nan 0.000 0.270 221 P C 0.749 178.000 177.300 -0.082 0.000 1.242 221 P CA 0.783 63.842 63.100 -0.068 0.000 0.768 221 P CB 0.029 31.694 31.700 -0.059 0.000 0.820 222 G N 3.773 112.508 108.800 -0.109 0.000 2.624 222 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.190 222 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.190 222 G C 1.029 175.822 174.900 -0.178 0.000 1.008 222 G CA -0.134 44.887 45.100 -0.131 0.000 0.731 222 G HN 0.545 nan 8.290 nan 0.000 0.478 223 R N 0.510 120.917 120.500 -0.155 0.000 2.369 223 R HA 0.286 4.626 4.340 -0.000 0.000 0.210 223 R C 0.888 177.085 176.300 -0.171 0.000 0.881 223 R CA 0.195 56.193 56.100 -0.170 0.000 1.031 223 R CB 0.144 30.379 30.300 -0.108 0.000 1.184 223 R HN 0.097 nan 8.270 nan 0.000 0.581 224 K N 2.413 122.735 120.400 -0.130 0.000 2.110 224 K HA 0.108 4.428 4.320 -0.000 0.000 0.260 224 K C -0.847 175.684 176.600 -0.115 0.000 1.126 224 K CA -0.133 56.096 56.287 -0.097 0.000 1.005 224 K CB 0.206 32.670 32.500 -0.060 0.000 1.336 224 K HN 0.069 nan 8.250 nan 0.000 0.369 225 V N -0.277 119.544 119.914 -0.154 0.000 3.181 225 V HA 0.864 4.984 4.120 -0.000 0.000 0.308 225 V C 0.397 176.460 176.094 -0.052 0.000 1.214 225 V CA -0.111 62.093 62.300 -0.159 0.000 1.053 225 V CB 1.067 32.658 31.823 -0.386 0.000 1.069 225 V HN 0.806 nan 8.190 nan 0.000 0.441 226 G N 1.363 110.217 108.800 0.091 0.000 2.509 226 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.256 226 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.256 226 G C -0.678 174.323 174.900 0.168 0.000 1.152 226 G CA 0.369 45.647 45.100 0.297 0.000 0.951 226 G HN 1.135 nan 8.290 nan 0.000 0.559 227 D N 1.877 122.371 120.400 0.157 0.000 2.468 227 D HA 0.444 5.084 4.640 -0.000 0.000 0.218 227 D C 0.704 177.046 176.300 0.070 0.000 1.155 227 D CA -0.046 54.012 54.000 0.097 0.000 0.924 227 D CB 0.226 41.076 40.800 0.084 0.000 1.029 227 D HN 0.528 nan 8.370 nan 0.000 0.515 228 I N 1.436 122.038 120.570 0.053 0.000 2.581 228 I HA 0.006 4.176 4.170 -0.000 0.000 0.285 228 I C 1.229 177.364 176.117 0.030 0.000 1.129 228 I CA -0.185 61.136 61.300 0.034 0.000 1.397 228 I CB 0.275 38.289 38.000 0.024 0.000 1.399 228 I HN 0.408 nan 8.210 nan 0.000 0.537 229 A N 4.629 127.465 122.820 0.026 0.000 2.665 229 A HA -0.204 4.116 4.320 -0.000 0.000 0.301 229 A C 0.889 178.487 177.584 0.024 0.000 1.509 229 A CA 0.806 52.856 52.037 0.022 0.000 0.789 229 A CB -2.098 16.911 19.000 0.016 0.000 1.024 229 A HN 0.935 nan 8.150 nan 0.000 0.460 230 S N -1.013 114.704 115.700 0.029 0.000 2.544 230 S HA 0.303 4.773 4.470 -0.000 0.000 0.290 230 S C 0.889 175.502 174.600 0.022 0.000 1.276 230 S CA 0.318 58.535 58.200 0.028 0.000 1.075 230 S CB 0.995 64.215 63.200 0.034 0.000 0.849 230 S HN 0.536 nan 8.310 nan 0.000 0.494 231 K N 2.368 122.779 120.400 0.019 0.000 2.217 231 K HA -0.009 4.311 4.320 -0.000 0.000 0.202 231 K C 0.908 177.517 176.600 0.015 0.000 1.051 231 K CA 0.940 57.236 56.287 0.016 0.000 0.952 231 K CB -0.100 32.408 32.500 0.013 0.000 0.736 231 K HN 0.895 nan 8.250 nan 0.000 0.453 232 R N -1.054 119.457 120.500 0.017 0.000 2.741 232 R HA 0.278 4.618 4.340 -0.000 0.000 0.276 232 R C -1.280 175.032 176.300 0.019 0.000 1.028 232 R CA -0.947 55.163 56.100 0.016 0.000 0.865 232 R CB 0.965 31.273 30.300 0.014 0.000 1.268 232 R HN -0.054 nan 8.270 nan 0.000 0.475 233 T N -2.114 112.451 114.554 0.018 0.000 2.864 233 T HA 0.846 5.196 4.350 -0.000 0.000 0.289 233 T C 0.523 175.233 174.700 0.016 0.000 1.082 233 T CA -0.327 61.785 62.100 0.020 0.000 1.009 233 T CB 1.514 70.395 68.868 0.021 0.000 1.234 233 T HN 1.598 nan 8.240 nan 0.000 0.526 234 G N 0.575 109.385 108.800 0.016 0.000 2.760 234 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.246 234 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.246 234 G C 0.127 175.035 174.900 0.014 0.000 1.359 234 G CA 0.058 45.166 45.100 0.013 0.000 0.861 234 G HN 0.890 nan 8.290 nan 0.000 0.541 235 R N -0.060 120.447 120.500 0.012 0.000 2.194 235 R HA 0.289 4.629 4.340 -0.000 0.000 0.194 235 R C 1.792 178.098 176.300 0.010 0.000 0.985 235 R CA 0.483 56.590 56.100 0.012 0.000 1.104 235 R CB -0.012 30.295 30.300 0.012 0.000 1.092 235 R HN 0.887 nan 8.270 nan 0.000 0.555 236 G N 0.353 109.158 108.800 0.008 0.000 2.616 236 G HA2 0.435 4.395 3.960 -0.000 0.000 0.268 236 G HA3 0.435 4.395 3.960 -0.000 0.000 0.268 236 G C 0.143 175.047 174.900 0.007 0.000 1.213 236 G CA 0.386 45.490 45.100 0.007 0.000 0.926 236 G HN 0.426 nan 8.290 nan 0.000 0.523 237 G N 0.000 108.803 108.800 0.006 0.000 5.446 237 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 237 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 237 G CA 0.000 45.103 45.100 0.005 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925