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 1s72_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 0.000 174.892 174.900 -0.013 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 2 R N -0.059 120.434 120.500 -0.011 0.000 2.674 2 R HA 0.588 4.928 4.340 -0.000 0.000 0.266 2 R C 0.049 176.336 176.300 -0.021 0.000 1.016 2 R CA -0.967 55.127 56.100 -0.010 0.000 1.062 2 R CB 0.999 31.299 30.300 0.000 0.000 1.142 2 R HN 0.342 nan 8.270 nan 0.000 0.517 3 R N 1.982 122.468 120.500 -0.022 0.000 2.623 3 R HA 0.098 4.438 4.340 -0.000 0.000 0.271 3 R C 0.581 176.861 176.300 -0.033 0.000 1.043 3 R CA -0.015 56.063 56.100 -0.037 0.000 1.083 3 R CB -0.176 30.102 30.300 -0.037 0.000 0.974 3 R HN 0.609 nan 8.270 nan 0.000 0.436 4 I N -1.049 119.487 120.570 -0.056 0.000 2.886 4 I HA 0.019 4.189 4.170 -0.000 0.000 0.299 4 I C 1.653 177.754 176.117 -0.028 0.000 1.044 4 I CA -0.581 60.696 61.300 -0.040 0.000 1.310 4 I CB 0.683 38.621 38.000 -0.104 0.000 1.441 4 I HN 0.585 nan 8.210 nan 0.000 0.578 5 Q N 2.955 122.766 119.800 0.019 0.000 2.133 5 Q HA -0.180 4.160 4.340 -0.000 0.000 0.208 5 Q C 1.909 177.864 176.000 -0.075 0.000 0.991 5 Q CA 2.555 58.371 55.803 0.022 0.000 0.867 5 Q CB -0.496 28.294 28.738 0.087 0.000 0.911 5 Q HN 1.062 nan 8.270 nan 0.000 0.417 6 G N -0.231 108.529 108.800 -0.066 0.000 2.479 6 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.220 6 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.220 6 G C 1.108 175.912 174.900 -0.160 0.000 1.115 6 G CA 0.794 45.830 45.100 -0.107 0.000 0.757 6 G HN 0.447 nan 8.290 nan 0.000 0.560 7 Q N -0.772 118.941 119.800 -0.145 0.000 2.250 7 Q HA 0.083 4.423 4.340 -0.000 0.000 0.200 7 Q C 2.790 178.671 176.000 -0.198 0.000 0.941 7 Q CA 0.251 55.967 55.803 -0.144 0.000 0.872 7 Q CB 0.060 28.738 28.738 -0.100 0.000 0.965 7 Q HN 0.174 nan 8.270 nan 0.000 0.480 8 R N 0.771 121.131 120.500 -0.233 0.000 2.096 8 R HA -0.042 4.298 4.340 -0.000 0.000 0.235 8 R C 1.997 177.875 176.300 -0.704 0.000 1.127 8 R CA 1.157 57.083 56.100 -0.291 0.000 0.968 8 R CB -0.218 30.018 30.300 -0.107 0.000 0.861 8 R HN 0.152 nan 8.270 nan 0.000 0.440 9 R N -0.902 118.989 120.500 -1.014 0.000 2.097 9 R HA -0.136 4.204 4.340 -0.000 0.000 0.236 9 R C 2.249 178.257 176.300 -0.488 0.000 1.135 9 R CA 1.748 57.172 56.100 -1.127 0.000 0.934 9 R CB -0.916 29.040 30.300 -0.573 0.000 0.846 9 R HN 0.426 nan 8.270 nan 0.000 0.431 10 G N 0.845 109.471 108.800 -0.290 0.000 2.485 10 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.221 10 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.221 10 G C 1.238 176.076 174.900 -0.105 0.000 1.115 10 G CA 0.626 45.636 45.100 -0.151 0.000 0.751 10 G HN 0.341 nan 8.290 nan 0.000 0.567 11 R N 0.108 120.538 120.500 -0.117 0.000 2.293 11 R HA 0.092 4.432 4.340 -0.000 0.000 0.219 11 R C 1.875 178.176 176.300 0.001 0.000 1.091 11 R CA 0.430 56.503 56.100 -0.045 0.000 1.004 11 R CB -0.258 30.026 30.300 -0.027 0.000 0.865 11 R HN 0.384 nan 8.270 nan 0.000 0.469 12 G N 1.936 110.741 108.800 0.010 0.000 2.249 12 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.273 12 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.273 12 G C 0.336 175.306 174.900 0.116 0.000 1.036 12 G CA 0.616 45.757 45.100 0.069 0.000 0.824 12 G HN 0.484 nan 8.290 nan 0.000 0.504 13 T N -2.792 111.876 114.554 0.190 0.000 2.766 13 T HA 0.576 4.926 4.350 -0.000 0.000 0.295 13 T C 1.645 176.430 174.700 0.142 0.000 1.024 13 T CA 0.733 62.932 62.100 0.165 0.000 1.018 13 T CB 1.560 70.540 68.868 0.187 0.000 1.002 13 T HN 0.765 nan 8.240 nan 0.000 0.532 14 S N 0.641 116.375 115.700 0.057 0.000 2.378 14 S HA -0.214 4.256 4.470 -0.000 0.000 0.229 14 S C 2.104 176.678 174.600 -0.043 0.000 1.052 14 S CA 2.347 60.551 58.200 0.008 0.000 1.084 14 S CB -1.491 61.700 63.200 -0.016 0.000 0.950 14 S HN 0.865 nan 8.310 nan 0.000 0.440 15 T N 0.723 115.193 114.554 -0.141 0.000 2.778 15 T HA -0.113 4.237 4.350 -0.000 0.000 0.269 15 T C 1.141 175.562 174.700 -0.466 0.000 1.050 15 T CA 1.791 63.666 62.100 -0.375 0.000 1.137 15 T CB -0.451 68.030 68.868 -0.644 0.000 0.860 15 T HN 0.563 nan 8.240 nan 0.000 0.468 16 F N 0.199 120.156 119.950 0.013 0.000 2.749 16 F HA 0.325 4.852 4.527 -0.000 0.000 0.300 16 F C 1.407 177.215 175.800 0.014 0.000 1.103 16 F CA -0.452 57.557 58.000 0.016 0.000 1.342 16 F CB 0.047 39.056 39.000 0.014 0.000 1.098 16 F HN -0.219 nan 8.300 nan 0.000 0.586 17 R N 0.927 121.508 120.500 0.135 0.000 2.615 17 R HA 0.565 4.905 4.340 -0.000 0.000 0.270 17 R C 0.126 176.448 176.300 0.036 0.000 1.081 17 R CA -0.347 55.803 56.100 0.083 0.000 1.154 17 R CB 0.698 31.031 30.300 0.056 0.000 1.063 17 R HN 0.089 nan 8.270 nan 0.000 0.519 18 A N 3.172 126.002 122.820 0.016 0.000 2.340 18 A HA 0.282 4.602 4.320 -0.000 0.000 0.268 18 A C -1.901 175.569 177.584 -0.189 0.000 1.100 18 A CA -1.406 50.603 52.037 -0.047 0.000 0.803 18 A CB 0.158 19.174 19.000 0.027 0.000 1.043 18 A HN 0.542 nan 8.150 nan 0.000 0.488 19 P HA 0.071 nan 4.420 nan 0.000 0.232 19 P C 0.585 177.417 177.300 -0.780 0.000 1.738 19 P CA 0.105 62.973 63.100 -0.386 0.000 0.948 19 P CB -0.099 31.396 31.700 -0.342 0.000 1.943 20 S N 1.446 116.807 115.700 -0.564 0.000 2.389 20 S HA -0.220 4.250 4.470 -0.000 0.000 0.231 20 S C 1.785 176.206 174.600 -0.298 0.000 1.052 20 S CA 1.772 59.675 58.200 -0.495 0.000 1.053 20 S CB -1.089 62.041 63.200 -0.117 0.000 0.886 20 S HN 0.639 nan 8.310 nan 0.000 0.456 21 H N 0.428 119.392 119.070 -0.177 0.000 2.543 21 H HA 0.127 4.683 4.556 -0.000 0.000 0.286 21 H C 1.718 177.012 175.328 -0.057 0.000 1.037 21 H CA 0.952 56.951 56.048 -0.081 0.000 1.250 21 H CB -0.321 29.405 29.762 -0.060 0.000 1.373 21 H HN 0.323 nan 8.280 nan 0.000 0.580 22 R N -0.340 119.775 120.500 -0.642 0.000 2.334 22 R HA 0.169 4.509 4.340 -0.000 0.000 0.216 22 R C -0.207 176.079 176.300 -0.023 0.000 0.905 22 R CA -0.223 55.667 56.100 -0.349 0.000 1.064 22 R CB 0.385 30.419 30.300 -0.442 0.000 1.046 22 R HN 0.294 nan 8.270 nan 0.000 0.508 23 Y N 0.280 120.512 120.300 -0.114 0.000 2.301 23 Y HA 0.057 4.607 4.550 -0.000 0.000 0.328 23 Y C 1.410 177.288 175.900 -0.038 0.000 1.242 23 Y CA -0.662 57.400 58.100 -0.064 0.000 1.323 23 Y CB 1.276 39.704 38.460 -0.053 0.000 1.266 23 Y HN -0.145 nan 8.280 nan 0.000 0.527 24 K N 1.736 122.206 120.400 0.116 0.000 2.054 24 K HA 0.276 4.596 4.320 -0.000 0.000 0.207 24 K C -0.123 176.498 176.600 0.034 0.000 1.031 24 K CA 0.649 56.967 56.287 0.051 0.000 0.952 24 K CB 0.168 32.676 32.500 0.013 0.000 0.775 24 K HN 0.604 nan 8.250 nan 0.000 0.447 25 A N 1.072 123.892 122.820 -0.001 0.000 2.556 25 A HA 0.225 4.545 4.320 -0.000 0.000 0.294 25 A C -1.763 175.802 177.584 -0.030 0.000 1.091 25 A CA -0.699 51.335 52.037 -0.004 0.000 0.704 25 A CB 1.502 20.499 19.000 -0.005 0.000 1.300 25 A HN 0.201 nan 8.150 nan 0.000 0.406 26 D N 2.468 122.856 120.400 -0.020 0.000 2.468 26 D HA 0.285 4.925 4.640 -0.000 0.000 0.218 26 D C -0.429 175.838 176.300 -0.055 0.000 1.155 26 D CA -0.100 53.878 54.000 -0.037 0.000 0.924 26 D CB 0.014 40.802 40.800 -0.020 0.000 1.029 26 D HN 0.468 nan 8.370 nan 0.000 0.515 27 L N 3.499 124.676 121.223 -0.076 0.000 2.654 27 L HA 0.085 4.425 4.340 -0.000 0.000 0.271 27 L C 0.762 177.555 176.870 -0.127 0.000 1.169 27 L CA 0.687 55.475 54.840 -0.086 0.000 0.947 27 L CB -0.014 41.988 42.059 -0.095 0.000 1.232 27 L HN 0.250 nan 8.230 nan 0.000 0.486 28 E N 1.721 121.851 120.200 -0.117 0.000 2.343 28 E HA 0.335 4.685 4.350 -0.000 0.000 0.278 28 E C -1.073 175.462 176.600 -0.108 0.000 0.910 28 E CA -1.044 55.255 56.400 -0.169 0.000 0.757 28 E CB 1.774 31.410 29.700 -0.106 0.000 1.218 28 E HN 0.419 nan 8.360 nan 0.000 0.435 29 H N 1.694 120.745 119.070 -0.031 0.000 2.897 29 H HA 0.094 4.650 4.556 -0.000 0.000 0.347 29 H C 0.401 175.690 175.328 -0.065 0.000 1.068 29 H CA 0.500 56.528 56.048 -0.032 0.000 1.426 29 H CB 0.443 30.189 29.762 -0.027 0.000 1.410 29 H HN 0.215 nan 8.280 nan 0.000 0.597 30 R N 1.908 122.425 120.500 0.028 0.000 2.738 30 R HA 0.093 4.433 4.340 -0.000 0.000 0.268 30 R C 0.140 176.391 176.300 -0.082 0.000 1.062 30 R CA -0.155 55.876 56.100 -0.116 0.000 1.158 30 R CB 0.652 30.741 30.300 -0.352 0.000 1.046 30 R HN 0.533 nan 8.270 nan 0.000 0.493 31 K N 1.337 121.679 120.400 -0.097 0.000 2.183 31 K HA 0.302 4.622 4.320 -0.000 0.000 0.274 31 K C -0.928 175.622 176.600 -0.084 0.000 1.009 31 K CA -0.481 55.766 56.287 -0.067 0.000 0.888 31 K CB 1.725 34.193 32.500 -0.052 0.000 1.078 31 K HN 0.172 nan 8.250 nan 0.000 0.459 32 V N 3.515 123.392 119.914 -0.062 0.000 2.487 32 V HA 0.052 4.172 4.120 -0.000 0.000 0.298 32 V C 0.523 176.596 176.094 -0.035 0.000 1.028 32 V CA -0.692 61.575 62.300 -0.055 0.000 0.860 32 V CB 1.488 33.282 31.823 -0.049 0.000 0.991 32 V HN 0.757 nan 8.190 nan 0.000 0.427 33 E N 2.079 122.261 120.200 -0.030 0.000 2.049 33 E HA -0.079 4.271 4.350 -0.000 0.000 0.198 33 E C 0.670 177.260 176.600 -0.015 0.000 1.007 33 E CA 1.698 58.086 56.400 -0.020 0.000 0.809 33 E CB 0.111 29.802 29.700 -0.016 0.000 0.749 33 E HN 0.797 nan 8.360 nan 0.000 0.450 34 D N -4.942 115.449 120.400 -0.014 0.000 2.960 34 D HA 0.148 4.788 4.640 -0.000 0.000 0.317 34 D C 0.490 176.787 176.300 -0.006 0.000 1.298 34 D CA 0.523 54.518 54.000 -0.009 0.000 0.725 34 D CB 0.030 40.826 40.800 -0.006 0.000 1.281 34 D HN 0.268 nan 8.370 nan 0.000 0.446 35 G N 1.182 109.981 108.800 -0.002 0.000 2.498 35 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.229 35 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.229 35 G C 0.665 175.567 174.900 0.003 0.000 1.156 35 G CA 1.511 46.611 45.100 0.001 0.000 0.680 35 G HN 1.571 nan 8.290 nan 0.000 0.512 36 D N -2.099 118.302 120.400 0.002 0.000 2.384 36 D HA -0.268 4.372 4.640 -0.000 0.000 0.170 36 D C 2.103 178.414 176.300 0.019 0.000 1.010 36 D CA 2.969 56.973 54.000 0.007 0.000 1.035 36 D CB -1.749 39.056 40.800 0.007 0.000 1.093 36 D HN 1.941 nan 8.370 nan 0.000 0.476 37 V N -0.868 119.057 119.914 0.019 0.000 2.592 37 V HA -0.171 3.949 4.120 -0.000 0.000 0.262 37 V C 1.531 177.654 176.094 0.048 0.000 1.108 37 V CA 1.400 63.717 62.300 0.028 0.000 1.121 37 V CB -0.961 30.875 31.823 0.022 0.000 0.689 37 V HN 0.432 nan 8.190 nan 0.000 0.479 38 I N 2.245 122.847 120.570 0.053 0.000 2.664 38 I HA 0.450 4.620 4.170 -0.000 0.000 0.284 38 I C 0.545 176.771 176.117 0.182 0.000 1.154 38 I CA 1.116 62.478 61.300 0.104 0.000 1.402 38 I CB -0.615 37.409 38.000 0.041 0.000 1.395 38 I HN 0.566 nan 8.210 nan 0.000 0.545 39 A N 5.182 128.135 122.820 0.222 0.000 2.527 39 A HA 0.965 5.285 4.320 -0.000 0.000 0.293 39 A C -0.158 177.487 177.584 0.101 0.000 1.117 39 A CA -0.165 51.969 52.037 0.163 0.000 0.723 39 A CB 2.045 21.082 19.000 0.062 0.000 1.313 39 A HN 0.759 nan 8.150 nan 0.000 0.411 40 G N -0.921 107.766 108.800 -0.189 0.000 2.682 40 G HA2 0.630 4.590 3.960 -0.000 0.000 0.290 40 G HA3 0.630 4.590 3.960 -0.000 0.000 0.290 40 G C -1.223 173.475 174.900 -0.337 0.000 1.425 40 G CA -0.334 44.479 45.100 -0.478 0.000 0.807 40 G HN 0.827 nan 8.290 nan 0.000 0.482 41 T N 0.351 114.727 114.554 -0.298 0.000 2.824 41 T HA 0.474 4.824 4.350 -0.000 0.000 0.282 41 T C 0.005 174.598 174.700 -0.178 0.000 0.993 41 T CA -0.325 61.665 62.100 -0.183 0.000 0.967 41 T CB 1.790 70.592 68.868 -0.111 0.000 0.960 41 T HN 0.435 nan 8.240 nan 0.000 0.441 42 V N 4.133 123.968 119.914 -0.131 0.000 2.485 42 V HA 0.044 4.164 4.120 -0.000 0.000 0.287 42 V C 1.127 177.178 176.094 -0.070 0.000 1.022 42 V CA 0.283 62.525 62.300 -0.098 0.000 1.067 42 V CB 0.829 32.612 31.823 -0.066 0.000 0.967 42 V HN 0.849 nan 8.190 nan 0.000 0.479 43 V N 3.024 122.901 119.914 -0.061 0.000 3.431 43 V HA 0.238 4.358 4.120 -0.000 0.000 0.253 43 V C 0.324 176.403 176.094 -0.025 0.000 1.184 43 V CA 0.922 63.198 62.300 -0.040 0.000 1.104 43 V CB 0.299 32.101 31.823 -0.036 0.000 0.799 43 V HN 1.022 nan 8.190 nan 0.000 0.462 44 D N -1.612 118.775 120.400 -0.023 0.000 2.742 44 D HA 0.312 4.952 4.640 -0.000 0.000 0.262 44 D C -1.947 174.347 176.300 -0.009 0.000 1.240 44 D CA -0.383 53.610 54.000 -0.012 0.000 0.752 44 D CB 1.692 42.489 40.800 -0.005 0.000 1.290 44 D HN -0.176 nan 8.370 nan 0.000 0.420 45 I N 2.038 122.607 120.570 -0.002 0.000 2.418 45 I HA 0.367 4.537 4.170 -0.000 0.000 0.287 45 I C 0.121 176.246 176.117 0.014 0.000 1.008 45 I CA -0.449 60.853 61.300 0.003 0.000 1.104 45 I CB 1.299 39.300 38.000 0.003 0.000 1.264 45 I HN 0.358 nan 8.210 nan 0.000 0.438 46 E N 3.271 123.481 120.200 0.017 0.000 2.339 46 E HA 0.393 4.743 4.350 -0.000 0.000 0.262 46 E C -1.119 175.512 176.600 0.052 0.000 0.934 46 E CA -0.945 55.478 56.400 0.038 0.000 0.802 46 E CB 2.250 31.968 29.700 0.029 0.000 1.275 46 E HN 0.497 nan 8.360 nan 0.000 0.427 47 H N 0.603 119.665 119.070 -0.014 0.000 2.548 47 H HA 0.123 4.679 4.556 -0.000 0.000 0.331 47 H C -1.090 174.223 175.328 -0.025 0.000 1.093 47 H CA -0.261 55.776 56.048 -0.019 0.000 1.367 47 H CB 0.905 30.659 29.762 -0.014 0.000 1.455 47 H HN 0.248 nan 8.280 nan 0.000 0.519 48 D N 5.452 125.485 120.400 -0.612 0.000 2.373 48 D HA 0.179 4.819 4.640 -0.000 0.000 0.227 48 D C -1.930 174.007 176.300 -0.605 0.000 1.091 48 D CA -2.607 51.127 54.000 -0.443 0.000 0.840 48 D CB 1.682 42.296 40.800 -0.309 0.000 1.060 48 D HN 0.428 nan 8.370 nan 0.000 0.502 49 P HA -0.011 nan 4.420 nan 0.000 0.225 49 P C 0.601 177.814 177.300 -0.144 0.000 1.148 49 P CA 0.662 63.732 63.100 -0.051 0.000 0.779 49 P CB 0.367 32.157 31.700 0.151 0.000 0.780 50 A N -0.645 121.888 122.820 -0.478 0.000 2.238 50 A HA 0.088 4.408 4.320 -0.000 0.000 0.210 50 A C 1.758 179.132 177.584 -0.350 0.000 1.179 50 A CA 0.453 52.051 52.037 -0.730 0.000 0.827 50 A CB -0.230 17.930 19.000 -1.401 0.000 0.856 50 A HN 0.098 nan 8.150 nan 0.000 0.488 51 R N -1.615 118.718 120.500 -0.278 0.000 2.541 51 R HA 0.236 4.576 4.340 -0.000 0.000 0.332 51 R C 0.156 176.375 176.300 -0.135 0.000 0.951 51 R CA 0.517 56.509 56.100 -0.180 0.000 1.136 51 R CB 0.316 30.509 30.300 -0.177 0.000 1.449 51 R HN 0.211 nan 8.270 nan 0.000 0.531 52 S N 0.526 116.126 115.700 -0.166 0.000 3.581 52 S HA -0.210 4.260 4.470 -0.000 0.000 0.354 52 S C -0.177 174.386 174.600 -0.060 0.000 1.059 52 S CA 0.878 59.053 58.200 -0.043 0.000 1.060 52 S CB -1.002 62.228 63.200 0.051 0.000 0.908 52 S HN 0.652 nan 8.310 nan 0.000 0.475 53 A N 0.626 123.341 122.820 -0.176 0.000 2.556 53 A HA 0.875 5.195 4.320 -0.000 0.000 0.294 53 A C -2.840 174.666 177.584 -0.130 0.000 1.091 53 A CA -1.718 50.260 52.037 -0.098 0.000 0.704 53 A CB 1.447 20.400 19.000 -0.079 0.000 1.300 53 A HN 0.132 nan 8.150 nan 0.000 0.406 54 P HA 0.456 nan 4.420 nan 0.000 0.274 54 P C -0.728 176.540 177.300 -0.052 0.000 1.246 54 P CA -0.095 62.984 63.100 -0.035 0.000 0.795 54 P CB 1.441 33.141 31.700 -0.000 0.000 1.006 55 V N 0.294 120.184 119.914 -0.040 0.000 3.087 55 V HA 0.647 4.767 4.120 -0.000 0.000 0.306 55 V C -1.024 175.061 176.094 -0.015 0.000 1.187 55 V CA -0.911 61.368 62.300 -0.035 0.000 0.999 55 V CB 2.279 34.068 31.823 -0.057 0.000 1.049 55 V HN 0.809 nan 8.190 nan 0.000 0.431 56 A N 3.496 126.313 122.820 -0.006 0.000 2.330 56 A HA 0.931 5.251 4.320 -0.000 0.000 0.327 56 A C -0.079 177.505 177.584 -0.000 0.000 1.155 56 A CA -0.035 51.999 52.037 -0.005 0.000 0.803 56 A CB 1.403 20.399 19.000 -0.008 0.000 1.208 56 A HN 1.656 nan 8.150 nan 0.000 0.477 57 A N 2.065 124.881 122.820 -0.007 0.000 2.320 57 A HA 0.604 4.924 4.320 -0.000 0.000 0.287 57 A C -0.371 177.191 177.584 -0.036 0.000 1.181 57 A CA -0.247 51.788 52.037 -0.005 0.000 0.831 57 A CB 0.161 19.159 19.000 -0.003 0.000 1.102 57 A HN 1.076 nan 8.150 nan 0.000 0.513 58 V N 2.872 122.761 119.914 -0.042 0.000 2.656 58 V HA 0.355 4.475 4.120 -0.000 0.000 0.307 58 V C -0.119 175.873 176.094 -0.171 0.000 1.051 58 V CA -0.633 61.562 62.300 -0.175 0.000 0.893 58 V CB 1.915 33.542 31.823 -0.326 0.000 0.999 58 V HN 0.966 nan 8.190 nan 0.000 0.426 59 E N 3.127 123.191 120.200 -0.227 0.000 2.092 59 E HA 0.454 4.804 4.350 -0.000 0.000 0.271 59 E C -1.369 175.101 176.600 -0.218 0.000 0.919 59 E CA -0.330 56.001 56.400 -0.116 0.000 0.760 59 E CB 1.281 30.943 29.700 -0.063 0.000 1.106 59 E HN 0.493 nan 8.360 nan 0.000 0.408 60 F N 1.464 121.417 119.950 0.005 0.000 2.371 60 F HA 0.115 4.642 4.527 -0.000 0.000 0.329 60 F C 1.845 177.648 175.800 0.004 0.000 1.107 60 F CA -0.191 57.812 58.000 0.005 0.000 1.137 60 F CB 0.825 39.829 39.000 0.006 0.000 1.214 60 F HN 0.538 nan 8.300 nan 0.000 0.536 61 E N 0.690 121.002 120.200 0.187 0.000 2.086 61 E HA -0.273 4.077 4.350 -0.000 0.000 0.205 61 E C 1.037 177.694 176.600 0.095 0.000 1.027 61 E CA 1.803 58.267 56.400 0.105 0.000 0.830 61 E CB -0.270 29.486 29.700 0.094 0.000 0.751 61 E HN 0.627 nan 8.360 nan 0.000 0.456 62 D N -0.603 119.863 120.400 0.110 0.000 2.490 62 D HA -0.008 4.632 4.640 -0.000 0.000 0.255 62 D C 1.127 177.469 176.300 0.071 0.000 1.248 62 D CA 0.782 54.824 54.000 0.070 0.000 0.887 62 D CB 0.017 40.845 40.800 0.045 0.000 0.978 62 D HN 0.367 nan 8.370 nan 0.000 0.491 63 G N 0.431 109.282 108.800 0.084 0.000 2.284 63 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.261 63 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.261 63 G C 0.036 174.992 174.900 0.092 0.000 0.997 63 G CA 0.195 45.339 45.100 0.072 0.000 0.621 63 G HN 0.481 nan 8.290 nan 0.000 0.534 64 D N 0.699 121.174 120.400 0.125 0.000 2.458 64 D HA 0.369 5.009 4.640 -0.000 0.000 0.243 64 D C 0.672 177.104 176.300 0.220 0.000 1.146 64 D CA 0.397 54.479 54.000 0.137 0.000 0.877 64 D CB 0.995 41.844 40.800 0.081 0.000 1.176 64 D HN 0.346 nan 8.370 nan 0.000 0.461 65 R N 2.742 123.331 120.500 0.148 0.000 2.337 65 R HA 0.357 4.697 4.340 -0.000 0.000 0.319 65 R C -1.037 175.341 176.300 0.129 0.000 0.954 65 R CA -0.495 55.685 56.100 0.133 0.000 0.840 65 R CB 0.546 30.889 30.300 0.071 0.000 1.164 65 R HN 0.344 nan 8.270 nan 0.000 0.472 66 R N 3.615 124.222 120.500 0.179 0.000 2.725 66 R HA 0.466 4.806 4.340 -0.000 0.000 0.277 66 R C -0.679 175.693 176.300 0.121 0.000 0.987 66 R CA -0.966 55.218 56.100 0.140 0.000 0.901 66 R CB 1.926 32.317 30.300 0.151 0.000 1.207 66 R HN 0.351 nan 8.270 nan 0.000 0.463 67 L N 2.457 123.722 121.223 0.071 0.000 2.436 67 L HA 0.445 4.785 4.340 -0.000 0.000 0.265 67 L C -0.040 176.865 176.870 0.058 0.000 1.168 67 L CA -0.172 54.696 54.840 0.046 0.000 0.815 67 L CB 0.670 42.739 42.059 0.016 0.000 1.109 67 L HN 0.472 nan 8.230 nan 0.000 0.462 68 I N 2.344 122.943 120.570 0.048 0.000 2.730 68 I HA 0.187 4.357 4.170 -0.000 0.000 0.298 68 I C -0.750 175.381 176.117 0.023 0.000 1.089 68 I CA -0.977 60.359 61.300 0.060 0.000 1.041 68 I CB 2.455 40.520 38.000 0.108 0.000 1.235 68 I HN 0.299 nan 8.210 nan 0.000 0.423 69 L N 6.543 127.775 121.223 0.015 0.000 2.565 69 L HA 0.312 4.652 4.340 -0.000 0.000 0.275 69 L C 0.127 177.008 176.870 0.018 0.000 1.137 69 L CA 0.057 54.893 54.840 -0.006 0.000 0.915 69 L CB -0.208 41.837 42.059 -0.023 0.000 1.232 69 L HN 0.588 nan 8.230 nan 0.000 0.473 70 A N 8.315 131.137 122.820 0.003 0.000 2.354 70 A HA 0.665 4.985 4.320 -0.000 0.000 0.281 70 A C -2.299 175.290 177.584 0.009 0.000 1.174 70 A CA -1.111 50.931 52.037 0.008 0.000 0.828 70 A CB -0.250 18.750 19.000 -0.001 0.000 1.099 70 A HN 0.684 nan 8.150 nan 0.000 0.516 71 P HA 0.236 nan 4.420 nan 0.000 0.279 71 P C -0.182 177.123 177.300 0.009 0.000 1.276 71 P CA -0.649 62.461 63.100 0.017 0.000 0.801 71 P CB 0.554 32.268 31.700 0.024 0.000 1.127 72 E N 0.214 120.419 120.200 0.007 0.000 2.383 72 E HA 0.309 4.659 4.350 -0.000 0.000 0.264 72 E C 0.535 177.137 176.600 0.003 0.000 1.050 72 E CA 0.260 56.663 56.400 0.004 0.000 0.896 72 E CB -0.431 29.271 29.700 0.003 0.000 0.982 72 E HN 0.718 nan 8.360 nan 0.000 0.424 73 G N 2.272 111.073 108.800 0.001 0.000 2.132 73 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.228 73 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.228 73 G C -0.313 174.586 174.900 -0.002 0.000 1.000 73 G CA 0.078 45.177 45.100 -0.001 0.000 0.693 73 G HN 0.443 nan 8.290 nan 0.000 0.515 74 V N 0.205 120.117 119.914 -0.003 0.000 2.435 74 V HA 0.869 4.989 4.120 -0.000 0.000 0.290 74 V C 0.821 176.909 176.094 -0.010 0.000 1.030 74 V CA 0.234 62.530 62.300 -0.007 0.000 0.881 74 V CB 1.620 33.440 31.823 -0.005 0.000 0.983 74 V HN 0.903 nan 8.190 nan 0.000 0.445 75 G N 2.586 111.378 108.800 -0.014 0.000 2.658 75 G HA2 0.599 4.559 3.960 -0.000 0.000 0.292 75 G HA3 0.599 4.559 3.960 -0.000 0.000 0.292 75 G C -0.867 174.020 174.900 -0.021 0.000 1.320 75 G CA -0.782 44.309 45.100 -0.015 0.000 0.933 75 G HN 0.525 nan 8.290 nan 0.000 0.476 76 V N 0.852 120.754 119.914 -0.020 0.000 2.720 76 V HA 0.360 4.480 4.120 -0.000 0.000 0.307 76 V C 1.744 177.822 176.094 -0.026 0.000 1.071 76 V CA 2.046 64.331 62.300 -0.025 0.000 1.199 76 V CB 0.382 32.193 31.823 -0.019 0.000 0.900 76 V HN 2.091 nan 8.190 nan 0.000 0.494 77 G N 3.692 112.471 108.800 -0.034 0.000 2.308 77 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.221 77 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.221 77 G C -0.072 174.805 174.900 -0.038 0.000 1.032 77 G CA 0.051 45.131 45.100 -0.033 0.000 0.623 77 G HN 0.732 nan 8.290 nan 0.000 0.506 78 D N 1.311 121.689 120.400 -0.037 0.000 2.449 78 D HA 0.437 5.077 4.640 -0.000 0.000 0.236 78 D C 0.459 176.726 176.300 -0.055 0.000 1.149 78 D CA 0.595 54.572 54.000 -0.038 0.000 0.878 78 D CB 0.710 41.490 40.800 -0.032 0.000 1.198 78 D HN 0.491 nan 8.370 nan 0.000 0.446 79 E N 1.809 121.980 120.200 -0.048 0.000 2.129 79 E HA 0.323 4.673 4.350 -0.000 0.000 0.268 79 E C -1.022 175.548 176.600 -0.049 0.000 0.900 79 E CA -0.588 55.776 56.400 -0.060 0.000 0.755 79 E CB 0.534 30.209 29.700 -0.042 0.000 1.117 79 E HN 0.344 nan 8.360 nan 0.000 0.410 80 L N 3.325 124.505 121.223 -0.072 0.000 2.344 80 L HA 0.446 4.786 4.340 -0.000 0.000 0.272 80 L C 0.047 176.925 176.870 0.012 0.000 1.035 80 L CA -0.768 54.055 54.840 -0.029 0.000 0.807 80 L CB 1.589 43.627 42.059 -0.034 0.000 1.237 80 L HN 0.520 nan 8.230 nan 0.000 0.442 81 Q N 1.460 121.290 119.800 0.051 0.000 2.397 81 Q HA 0.653 4.993 4.340 -0.000 0.000 0.275 81 Q C -1.526 174.529 176.000 0.091 0.000 1.090 81 Q CA -0.823 55.030 55.803 0.082 0.000 0.809 81 Q CB 3.395 32.160 28.738 0.045 0.000 1.362 81 Q HN 0.316 nan 8.270 nan 0.000 0.431 82 V N 0.988 120.966 119.914 0.107 0.000 2.447 82 V HA 0.897 5.017 4.120 -0.000 0.000 0.292 82 V C -0.038 176.065 176.094 0.014 0.000 1.021 82 V CA -0.361 61.969 62.300 0.050 0.000 0.850 82 V CB 1.330 33.187 31.823 0.056 0.000 1.005 82 V HN 0.961 nan 8.190 nan 0.000 0.426 83 G N 2.510 111.305 108.800 -0.008 0.000 2.321 83 G HA2 0.327 4.287 3.960 -0.000 0.000 0.298 83 G HA3 0.327 4.287 3.960 -0.000 0.000 0.298 83 G C 0.018 174.912 174.900 -0.009 0.000 1.385 83 G CA 0.020 45.114 45.100 -0.010 0.000 0.856 83 G HN 0.361 nan 8.290 nan 0.000 0.584 84 V N 0.319 120.229 119.914 -0.007 0.000 2.392 84 V HA -0.107 4.013 4.120 -0.000 0.000 0.249 84 V C 2.458 178.554 176.094 0.003 0.000 1.059 84 V CA 2.622 64.921 62.300 -0.001 0.000 1.051 84 V CB -0.358 31.466 31.823 0.001 0.000 0.658 84 V HN 0.673 nan 8.190 nan 0.000 0.455 85 S N -0.162 115.541 115.700 0.004 0.000 2.614 85 S HA 0.479 4.949 4.470 -0.000 0.000 0.230 85 S C 0.820 175.424 174.600 0.008 0.000 0.952 85 S CA 0.205 58.409 58.200 0.006 0.000 0.949 85 S CB -0.121 63.082 63.200 0.006 0.000 0.786 85 S HN 0.556 nan 8.310 nan 0.000 0.478 86 A N 1.875 124.700 122.820 0.008 0.000 2.498 86 A HA 0.199 4.519 4.320 -0.000 0.000 0.239 86 A C 0.533 178.122 177.584 0.008 0.000 1.068 86 A CA -0.184 51.860 52.037 0.011 0.000 0.766 86 A CB 0.115 19.121 19.000 0.010 0.000 1.003 86 A HN 0.476 nan 8.150 nan 0.000 0.497 87 E N 0.533 120.738 120.200 0.008 0.000 2.428 87 E HA 0.162 4.512 4.350 -0.000 0.000 0.257 87 E C -0.598 176.005 176.600 0.005 0.000 1.197 87 E CA -0.059 56.344 56.400 0.005 0.000 0.974 87 E CB 0.262 29.965 29.700 0.004 0.000 0.976 87 E HN 0.544 nan 8.360 nan 0.000 0.463 88 I N 2.717 123.289 120.570 0.003 0.000 2.325 88 I HA 0.279 4.449 4.170 -0.000 0.000 0.285 88 I C -0.258 175.861 176.117 0.004 0.000 1.128 88 I CA -0.166 61.137 61.300 0.005 0.000 1.261 88 I CB 0.226 38.228 38.000 0.003 0.000 1.529 88 I HN 0.307 nan 8.210 nan 0.000 0.557 89 A N 5.477 128.301 122.820 0.005 0.000 2.423 89 A HA 0.857 5.177 4.320 -0.000 0.000 0.304 89 A C -2.765 174.823 177.584 0.008 0.000 1.104 89 A CA -1.801 50.239 52.037 0.005 0.000 0.757 89 A CB 1.198 20.199 19.000 0.002 0.000 1.313 89 A HN 0.147 nan 8.150 nan 0.000 0.423 90 P HA 0.318 nan 4.420 nan 0.000 0.266 90 P C 1.007 178.314 177.300 0.012 0.000 1.195 90 P CA 2.099 65.205 63.100 0.011 0.000 0.768 90 P CB 0.701 32.406 31.700 0.008 0.000 0.838 91 G N 1.304 110.115 108.800 0.019 0.000 2.217 91 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.246 91 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.246 91 G C 0.286 175.204 174.900 0.030 0.000 0.990 91 G CA -0.301 44.813 45.100 0.023 0.000 0.627 91 G HN 0.544 nan 8.290 nan 0.000 0.522 92 N N 0.586 119.299 118.700 0.022 0.000 2.492 92 N HA 0.664 5.404 4.740 -0.000 0.000 0.289 92 N C -0.376 175.136 175.510 0.002 0.000 1.133 92 N CA 0.271 53.333 53.050 0.021 0.000 0.961 92 N CB 1.351 39.847 38.487 0.015 0.000 1.186 92 N HN 0.121 nan 8.380 nan 0.000 0.493 93 T N 1.889 116.431 114.554 -0.021 0.000 2.812 93 T HA 0.729 5.079 4.350 -0.000 0.000 0.282 93 T C -0.641 173.997 174.700 -0.104 0.000 0.990 93 T CA -0.648 61.387 62.100 -0.108 0.000 0.960 93 T CB 0.218 68.947 68.868 -0.231 0.000 0.948 93 T HN 0.393 nan 8.240 nan 0.000 0.438 94 L N 0.889 122.051 121.223 -0.102 0.000 2.671 94 L HA 0.752 5.092 4.340 -0.000 0.000 0.259 94 L C -3.019 173.820 176.870 -0.052 0.000 1.021 94 L CA -2.911 51.891 54.840 -0.064 0.000 0.871 94 L CB 1.702 43.748 42.059 -0.022 0.000 1.472 94 L HN 0.252 nan 8.230 nan 0.000 0.410 95 P HA 0.099 nan 4.420 nan 0.000 0.266 95 P C 0.906 178.212 177.300 0.009 0.000 1.195 95 P CA -0.102 62.990 63.100 -0.014 0.000 0.768 95 P CB 1.131 32.828 31.700 -0.005 0.000 0.838 96 L N 2.128 123.348 121.223 -0.005 0.000 2.197 96 L HA -0.286 4.054 4.340 -0.000 0.000 0.215 96 L C 2.535 179.407 176.870 0.005 0.000 1.095 96 L CA 1.952 56.781 54.840 -0.018 0.000 0.764 96 L CB -0.875 41.137 42.059 -0.078 0.000 0.897 96 L HN 0.433 nan 8.230 nan 0.000 0.436 97 A N -0.342 122.495 122.820 0.027 0.000 1.873 97 A HA -0.155 4.165 4.320 -0.000 0.000 0.215 97 A C 2.075 179.840 177.584 0.303 0.000 1.186 97 A CA 1.311 53.448 52.037 0.167 0.000 0.616 97 A CB -0.246 18.800 19.000 0.078 0.000 0.823 97 A HN 0.337 nan 8.150 nan 0.000 0.442 98 E N -0.006 120.277 120.200 0.139 0.000 2.482 98 E HA 0.043 4.393 4.350 -0.000 0.000 0.196 98 E C 0.149 176.795 176.600 0.077 0.000 1.047 98 E CA 0.122 56.572 56.400 0.083 0.000 0.869 98 E CB -0.162 29.561 29.700 0.040 0.000 0.836 98 E HN 0.467 nan 8.360 nan 0.000 0.520 99 I N 3.756 124.409 120.570 0.138 0.000 2.396 99 I HA 0.144 4.314 4.170 -0.000 0.000 0.292 99 I C -2.123 174.047 176.117 0.087 0.000 0.999 99 I CA -2.626 58.737 61.300 0.105 0.000 1.310 99 I CB 0.744 38.811 38.000 0.112 0.000 1.404 99 I HN -0.253 nan 8.210 nan 0.000 0.496 100 P HA 0.143 nan 4.420 nan 0.000 0.276 100 P C -0.446 176.855 177.300 0.001 0.000 1.235 100 P CA -0.353 62.715 63.100 -0.052 0.000 0.772 100 P CB 0.548 32.225 31.700 -0.037 0.000 0.871 101 E N 1.560 121.743 120.200 -0.029 0.000 2.459 101 E HA 0.188 4.538 4.350 -0.000 0.000 0.264 101 E C 1.207 177.824 176.600 0.029 0.000 1.055 101 E CA 0.539 56.974 56.400 0.058 0.000 0.957 101 E CB -0.259 29.472 29.700 0.052 0.000 0.952 101 E HN 0.787 nan 8.360 nan 0.000 0.448 102 G N 0.815 109.639 108.800 0.039 0.000 2.176 102 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.253 102 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.253 102 G C 0.080 174.993 174.900 0.021 0.000 0.979 102 G CA 0.101 45.215 45.100 0.023 0.000 0.641 102 G HN 0.366 nan 8.290 nan 0.000 0.530 103 V N 1.510 121.441 119.914 0.029 0.000 2.472 103 V HA 0.531 4.651 4.120 -0.000 0.000 0.290 103 V C -1.823 174.288 176.094 0.029 0.000 1.037 103 V CA -1.819 60.497 62.300 0.026 0.000 0.908 103 V CB 1.817 33.656 31.823 0.027 0.000 0.985 103 V HN 0.082 nan 8.190 nan 0.000 0.454 104 P HA 0.342 nan 4.420 nan 0.000 0.271 104 P C -0.910 176.408 177.300 0.031 0.000 1.216 104 P CA 0.095 63.210 63.100 0.024 0.000 0.771 104 P CB 0.854 32.566 31.700 0.019 0.000 0.864 105 V N 2.754 122.690 119.914 0.037 0.000 3.078 105 V HA 0.645 4.765 4.120 -0.000 0.000 0.311 105 V C 0.052 176.181 176.094 0.059 0.000 1.138 105 V CA -0.491 61.838 62.300 0.047 0.000 1.007 105 V CB 2.228 34.082 31.823 0.052 0.000 1.045 105 V HN 0.872 nan 8.190 nan 0.000 0.432 106 C N 0.668 120.012 119.300 0.073 0.000 3.236 106 C HA 0.827 5.287 4.460 -0.000 0.000 0.312 106 C C 0.136 175.198 174.990 0.119 0.000 1.374 106 C CA -0.906 58.162 59.018 0.084 0.000 1.455 106 C CB 1.159 28.936 27.740 0.061 0.000 1.834 106 C HN 1.125 nan 8.230 nan 0.000 0.460 107 N N -0.029 118.733 118.700 0.103 0.000 2.696 107 N HA -0.145 4.595 4.740 -0.000 0.000 0.256 107 N C -0.585 175.033 175.510 0.181 0.000 1.031 107 N CA 0.759 53.859 53.050 0.083 0.000 0.730 107 N CB -0.945 37.578 38.487 0.061 0.000 0.894 107 N HN 0.836 nan 8.380 nan 0.000 0.544 108 V N 1.251 121.268 119.914 0.172 0.000 2.498 108 V HA 0.178 4.298 4.120 -0.000 0.000 0.279 108 V C 1.035 177.208 176.094 0.133 0.000 1.048 108 V CA -0.494 61.932 62.300 0.211 0.000 0.967 108 V CB 1.324 33.314 31.823 0.279 0.000 0.988 108 V HN 0.270 nan 8.190 nan 0.000 0.473 109 E N 2.195 122.472 120.200 0.128 0.000 2.366 109 E HA 0.133 4.483 4.350 -0.000 0.000 0.266 109 E C 0.780 177.410 176.600 0.050 0.000 1.051 109 E CA -0.033 56.385 56.400 0.030 0.000 0.884 109 E CB 1.072 30.815 29.700 0.073 0.000 1.006 109 E HN 0.663 nan 8.360 nan 0.000 0.417 110 S N 1.561 117.216 115.700 -0.075 0.000 2.439 110 S HA -0.038 4.432 4.470 -0.000 0.000 0.224 110 S C 0.657 175.304 174.600 0.078 0.000 1.029 110 S CA 0.350 58.590 58.200 0.065 0.000 0.946 110 S CB 0.342 63.474 63.200 -0.114 0.000 0.797 110 S HN 0.388 nan 8.310 nan 0.000 0.504 111 S N 1.985 117.697 115.700 0.019 0.000 2.614 111 S HA 0.530 5.000 4.470 -0.000 0.000 0.288 111 S C -3.068 171.542 174.600 0.016 0.000 1.137 111 S CA -1.740 56.473 58.200 0.021 0.000 0.992 111 S CB 1.692 64.897 63.200 0.007 0.000 1.026 111 S HN 0.157 nan 8.310 nan 0.000 0.486 112 P HA 0.090 nan 4.420 nan 0.000 0.255 112 P C 0.892 178.200 177.300 0.013 0.000 1.151 112 P CA 1.684 64.795 63.100 0.018 0.000 0.767 112 P CB -0.202 31.504 31.700 0.011 0.000 0.736 113 G N 3.964 112.777 108.800 0.023 0.000 2.175 113 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.244 113 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.244 113 G C 0.530 175.434 174.900 0.007 0.000 0.982 113 G CA 0.363 45.473 45.100 0.018 0.000 0.641 113 G HN 0.582 nan 8.290 nan 0.000 0.527 114 D N 0.088 120.485 120.400 -0.004 0.000 2.378 114 D HA 0.361 5.001 4.640 -0.000 0.000 0.227 114 D C 1.950 178.217 176.300 -0.056 0.000 1.012 114 D CA 1.185 55.163 54.000 -0.036 0.000 0.905 114 D CB -0.589 40.176 40.800 -0.059 0.000 0.895 114 D HN 1.649 nan 8.370 nan 0.000 0.532 115 G N -1.081 107.705 108.800 -0.023 0.000 2.176 115 G HA2 0.043 4.003 3.960 -0.000 0.000 0.253 115 G HA3 0.043 4.003 3.960 -0.000 0.000 0.253 115 G C 0.722 175.436 174.900 -0.310 0.000 0.979 115 G CA 0.103 45.147 45.100 -0.094 0.000 0.641 115 G HN 1.436 nan 8.290 nan 0.000 0.530 116 G N -1.268 107.415 108.800 -0.196 0.000 3.355 116 G HA2 0.361 4.321 3.960 -0.000 0.000 0.686 116 G HA3 0.361 4.321 3.960 -0.000 0.000 0.686 116 G C 0.058 174.802 174.900 -0.260 0.000 1.097 116 G CA 0.538 45.489 45.100 -0.249 0.000 0.881 116 G HN 0.740 nan 8.290 nan 0.000 0.550 117 K N 0.915 121.117 120.400 -0.331 0.000 2.485 117 K HA 0.241 4.561 4.320 -0.000 0.000 0.200 117 K C 0.777 177.114 176.600 -0.439 0.000 1.352 117 K CA 0.521 56.512 56.287 -0.494 0.000 0.953 117 K CB 0.457 32.442 32.500 -0.858 0.000 1.387 117 K HN 0.455 nan 8.250 nan 0.000 0.512 118 F N 1.655 121.600 119.950 -0.008 0.000 2.377 118 F HA 0.486 5.013 4.527 -0.000 0.000 0.328 118 F C 0.663 176.463 175.800 -0.000 0.000 1.094 118 F CA -0.862 57.136 58.000 -0.003 0.000 1.093 118 F CB 0.888 39.890 39.000 0.004 0.000 1.214 118 F HN 0.092 nan 8.300 nan 0.000 0.518 119 A N 2.261 125.209 122.820 0.212 0.000 1.936 119 A HA -0.207 4.113 4.320 -0.000 0.000 0.254 119 A C 0.682 178.305 177.584 0.065 0.000 1.352 119 A CA 0.687 52.791 52.037 0.111 0.000 0.724 119 A CB -1.161 17.901 19.000 0.103 0.000 1.196 119 A HN 0.913 nan 8.150 nan 0.000 0.283 120 R N -0.006 120.515 120.500 0.035 0.000 2.556 120 R HA 0.434 4.774 4.340 -0.000 0.000 0.276 120 R C 0.886 177.179 176.300 -0.012 0.000 0.931 120 R CA 0.397 56.496 56.100 -0.000 0.000 1.061 120 R CB 0.306 30.587 30.300 -0.032 0.000 1.432 120 R HN 1.226 nan 8.270 nan 0.000 0.547 121 A N 1.598 124.417 122.820 -0.001 0.000 2.296 121 A HA 0.378 4.698 4.320 -0.000 0.000 0.264 121 A C 0.265 177.845 177.584 -0.007 0.000 1.097 121 A CA -0.205 51.827 52.037 -0.010 0.000 0.811 121 A CB 0.393 19.394 19.000 0.002 0.000 1.072 121 A HN 0.155 nan 8.150 nan 0.000 0.495 122 S N -0.075 115.617 115.700 -0.013 0.000 2.626 122 S HA 0.321 4.791 4.470 -0.000 0.000 0.303 122 S C 1.511 176.109 174.600 -0.003 0.000 1.256 122 S CA 1.151 59.345 58.200 -0.011 0.000 1.069 122 S CB -0.209 62.984 63.200 -0.013 0.000 0.807 122 S HN 2.191 nan 8.310 nan 0.000 0.500 123 G N 1.598 110.397 108.800 -0.002 0.000 2.205 123 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.269 123 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.269 123 G C 0.393 175.297 174.900 0.007 0.000 0.977 123 G CA 0.584 45.685 45.100 0.002 0.000 0.652 123 G HN 1.336 nan 8.290 nan 0.000 0.539 124 V N -1.689 118.231 119.914 0.011 0.000 3.336 124 V HA 0.880 5.000 4.120 -0.000 0.000 0.304 124 V C -0.046 176.062 176.094 0.022 0.000 1.073 124 V CA -0.149 62.161 62.300 0.017 0.000 1.074 124 V CB 1.669 33.506 31.823 0.022 0.000 1.161 124 V HN 1.547 nan 8.190 nan 0.000 0.460 125 N N -0.586 118.129 118.700 0.025 0.000 3.265 125 N HA 0.689 5.429 4.740 -0.000 0.000 0.235 125 N C -0.996 174.531 175.510 0.028 0.000 1.343 125 N CA -0.160 52.908 53.050 0.030 0.000 0.904 125 N CB 1.322 39.823 38.487 0.024 0.000 1.492 125 N HN 1.193 nan 8.380 nan 0.000 0.504 126 A N 0.021 122.861 122.820 0.034 0.000 2.269 126 A HA 0.773 5.093 4.320 -0.000 0.000 0.327 126 A C -0.857 176.738 177.584 0.018 0.000 1.112 126 A CA -0.363 51.687 52.037 0.022 0.000 0.865 126 A CB 1.301 20.322 19.000 0.035 0.000 1.227 126 A HN 0.705 nan 8.150 nan 0.000 0.498 127 Q N 0.265 120.069 119.800 0.007 0.000 2.303 127 Q HA 0.491 4.831 4.340 -0.000 0.000 0.267 127 Q C -1.695 174.312 176.000 0.012 0.000 1.011 127 Q CA -0.409 55.401 55.803 0.011 0.000 0.740 127 Q CB 1.248 29.990 28.738 0.006 0.000 1.250 127 Q HN 0.670 nan 8.270 nan 0.000 0.458 128 L N 5.632 126.872 121.223 0.027 0.000 2.433 128 L HA 0.244 4.584 4.340 -0.000 0.000 0.275 128 L C -0.595 176.305 176.870 0.050 0.000 1.128 128 L CA 0.753 55.615 54.840 0.037 0.000 0.875 128 L CB 0.062 42.162 42.059 0.068 0.000 1.171 128 L HN 0.965 nan 8.230 nan 0.000 0.463 129 L N 2.608 123.854 121.223 0.037 0.000 2.379 129 L HA 0.261 4.601 4.340 -0.000 0.000 0.190 129 L C 0.634 177.546 176.870 0.069 0.000 1.111 129 L CA 0.185 55.049 54.840 0.041 0.000 0.820 129 L CB -0.366 41.703 42.059 0.017 0.000 1.046 129 L HN 0.500 nan 8.230 nan 0.000 0.485 130 T N -1.222 113.367 114.554 0.058 0.000 2.895 130 T HA 0.459 4.809 4.350 -0.000 0.000 0.283 130 T C -0.917 173.838 174.700 0.092 0.000 1.014 130 T CA -0.371 61.775 62.100 0.078 0.000 1.037 130 T CB 2.099 70.988 68.868 0.034 0.000 1.006 130 T HN 0.039 nan 8.240 nan 0.000 0.468 131 H N 0.377 119.446 119.070 -0.000 0.000 3.065 131 H HA 0.792 5.348 4.556 -0.000 0.000 0.279 131 H C -0.270 175.059 175.328 0.001 0.000 1.594 131 H CA -0.191 55.858 56.048 0.001 0.000 1.547 131 H CB 1.332 31.095 29.762 0.001 0.000 1.771 131 H HN 0.657 nan 8.280 nan 0.000 0.871 132 D N -1.655 118.820 120.400 0.124 0.000 3.178 132 D HA -0.014 4.626 4.640 -0.000 0.000 0.301 132 D C -0.089 176.239 176.300 0.047 0.000 1.117 132 D CA -0.450 53.587 54.000 0.062 0.000 0.715 132 D CB 0.545 41.357 40.800 0.021 0.000 1.333 132 D HN 0.577 nan 8.370 nan 0.000 0.473 133 R N 0.039 120.558 120.500 0.032 0.000 2.254 133 R HA 0.221 4.561 4.340 -0.000 0.000 0.195 133 R C 1.318 177.623 176.300 0.009 0.000 0.957 133 R CA 0.457 56.572 56.100 0.025 0.000 1.024 133 R CB 0.303 30.616 30.300 0.022 0.000 0.952 133 R HN 0.280 nan 8.270 nan 0.000 0.484 134 N N -0.318 118.384 118.700 0.003 0.000 2.516 134 N HA 0.030 4.770 4.740 -0.000 0.000 0.197 134 N C -0.115 175.386 175.510 -0.015 0.000 1.064 134 N CA 0.378 53.425 53.050 -0.004 0.000 0.866 134 N CB 1.095 39.582 38.487 -0.000 0.000 1.255 134 N HN -0.086 nan 8.380 nan 0.000 0.447 135 V N 0.682 120.583 119.914 -0.022 0.000 2.789 135 V HA 0.765 4.885 4.120 -0.000 0.000 0.311 135 V C -1.536 174.516 176.094 -0.070 0.000 1.073 135 V CA -0.774 61.504 62.300 -0.036 0.000 0.921 135 V CB 1.742 33.551 31.823 -0.024 0.000 1.009 135 V HN 0.170 nan 8.190 nan 0.000 0.426 136 A N 5.929 128.692 122.820 -0.096 0.000 2.285 136 A HA 0.754 5.074 4.320 -0.000 0.000 0.310 136 A C -0.833 176.695 177.584 -0.093 0.000 1.266 136 A CA -0.466 51.475 52.037 -0.159 0.000 0.832 136 A CB 1.236 20.106 19.000 -0.217 0.000 1.163 136 A HN 0.951 nan 8.150 nan 0.000 0.499 137 V N 3.828 123.700 119.914 -0.070 0.000 2.385 137 V HA 0.349 4.469 4.120 -0.000 0.000 0.269 137 V C -0.012 176.057 176.094 -0.041 0.000 1.043 137 V CA -0.184 62.088 62.300 -0.046 0.000 0.906 137 V CB 0.996 32.803 31.823 -0.027 0.000 0.995 137 V HN 0.607 nan 8.190 nan 0.000 0.467 138 V N 5.024 124.907 119.914 -0.051 0.000 2.628 138 V HA 0.460 4.580 4.120 -0.000 0.000 0.306 138 V C -0.020 176.035 176.094 -0.065 0.000 1.045 138 V CA -1.055 61.217 62.300 -0.047 0.000 0.905 138 V CB 2.063 33.859 31.823 -0.045 0.000 0.997 138 V HN 0.837 nan 8.190 nan 0.000 0.436 139 K N 4.630 125.002 120.400 -0.047 0.000 2.281 139 K HA 0.570 4.890 4.320 -0.000 0.000 0.272 139 K C -0.749 175.816 176.600 -0.059 0.000 1.048 139 K CA -0.493 55.762 56.287 -0.052 0.000 0.898 139 K CB 0.669 33.151 32.500 -0.029 0.000 1.128 139 K HN 0.595 nan 8.250 nan 0.000 0.460 140 L N 5.750 126.916 121.223 -0.096 0.000 2.466 140 L HA 0.228 4.568 4.340 -0.000 0.000 0.257 140 L C -1.095 175.748 176.870 -0.046 0.000 1.189 140 L CA -1.888 52.896 54.840 -0.094 0.000 0.813 140 L CB 0.463 42.411 42.059 -0.185 0.000 1.118 140 L HN 0.595 nan 8.230 nan 0.000 0.471 141 P HA -0.159 nan 4.420 nan 0.000 0.221 141 P C 1.275 178.571 177.300 -0.006 0.000 1.145 141 P CA 1.263 64.362 63.100 -0.003 0.000 0.795 141 P CB 0.082 31.791 31.700 0.015 0.000 0.775 142 S N -1.530 114.160 115.700 -0.016 0.000 2.522 142 S HA 0.188 4.658 4.470 -0.000 0.000 0.227 142 S C 1.729 176.318 174.600 -0.018 0.000 0.986 142 S CA 0.926 59.119 58.200 -0.012 0.000 0.929 142 S CB -1.064 62.126 63.200 -0.017 0.000 0.769 142 S HN 0.314 nan 8.310 nan 0.000 0.529 143 G N 0.838 109.622 108.800 -0.027 0.000 2.195 143 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.224 143 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.224 143 G C -0.154 174.724 174.900 -0.037 0.000 0.990 143 G CA 0.092 45.177 45.100 -0.026 0.000 0.639 143 G HN 0.792 nan 8.290 nan 0.000 0.514 144 E N 1.036 121.203 120.200 -0.054 0.000 2.383 144 E HA 0.456 4.806 4.350 -0.000 0.000 0.264 144 E C 0.477 177.029 176.600 -0.080 0.000 1.050 144 E CA -0.560 55.800 56.400 -0.066 0.000 0.896 144 E CB 0.215 29.865 29.700 -0.083 0.000 0.982 144 E HN 0.116 nan 8.360 nan 0.000 0.424 145 M N 3.947 123.506 119.600 -0.067 0.000 2.077 145 M HA 0.221 4.700 4.480 -0.000 0.000 0.348 145 M C -0.464 175.785 176.300 -0.084 0.000 1.252 145 M CA -0.425 54.836 55.300 -0.065 0.000 1.096 145 M CB 0.374 32.948 32.600 -0.042 0.000 1.568 145 M HN 0.309 nan 8.290 nan 0.000 0.456 146 K N 3.377 123.710 120.400 -0.112 0.000 2.235 146 K HA 0.428 4.748 4.320 -0.000 0.000 0.266 146 K C -0.690 175.858 176.600 -0.086 0.000 0.980 146 K CA -0.298 55.910 56.287 -0.132 0.000 0.849 146 K CB 1.123 33.472 32.500 -0.251 0.000 1.098 146 K HN 0.473 nan 8.250 nan 0.000 0.445 147 R N 4.313 124.777 120.500 -0.059 0.000 2.202 147 R HA 0.421 4.761 4.340 -0.000 0.000 0.334 147 R C -0.549 175.738 176.300 -0.022 0.000 1.036 147 R CA -0.384 55.694 56.100 -0.038 0.000 0.878 147 R CB 0.469 30.754 30.300 -0.026 0.000 1.067 147 R HN 0.450 nan 8.270 nan 0.000 0.457 148 L N 1.173 122.384 121.223 -0.021 0.000 2.354 148 L HA 0.314 4.654 4.340 -0.000 0.000 0.264 148 L C -0.120 176.743 176.870 -0.011 0.000 1.008 148 L CA -1.117 53.726 54.840 0.005 0.000 0.819 148 L CB 2.099 44.176 42.059 0.029 0.000 1.339 148 L HN 0.514 nan 8.230 nan 0.000 0.420 149 D N 3.666 124.069 120.400 0.005 0.000 2.450 149 D HA 0.025 4.665 4.640 -0.000 0.000 0.247 149 D C -1.597 174.689 176.300 -0.023 0.000 1.162 149 D CA -1.110 52.886 54.000 -0.006 0.000 0.879 149 D CB 1.623 42.427 40.800 0.006 0.000 1.163 149 D HN 0.273 nan 8.370 nan 0.000 0.472 150 P HA -0.155 nan 4.420 nan 0.000 0.226 150 P C 0.902 178.181 177.300 -0.035 0.000 1.146 150 P CA 0.716 63.771 63.100 -0.075 0.000 0.773 150 P CB 0.475 32.123 31.700 -0.087 0.000 0.772 151 Q N -0.609 119.182 119.800 -0.015 0.000 2.451 151 Q HA 0.044 4.384 4.340 -0.000 0.000 0.206 151 Q C 0.264 176.265 176.000 0.001 0.000 0.947 151 Q CA 0.117 55.917 55.803 -0.004 0.000 0.937 151 Q CB -1.054 27.684 28.738 -0.000 0.000 1.025 151 Q HN 0.160 nan 8.270 nan 0.000 0.511 152 C N 2.407 121.711 119.300 0.007 0.000 2.648 152 C HA 0.202 4.662 4.460 -0.000 0.000 0.415 152 C C 0.561 175.563 174.990 0.019 0.000 1.366 152 C CA -0.479 58.556 59.018 0.027 0.000 1.756 152 C CB -0.709 27.062 27.740 0.052 0.000 2.549 152 C HN 0.373 nan 8.230 nan 0.000 0.597 153 R N 2.139 122.649 120.500 0.016 0.000 2.615 153 R HA 0.638 4.978 4.340 -0.000 0.000 0.270 153 R C 0.013 176.294 176.300 -0.032 0.000 1.081 153 R CA -0.066 56.002 56.100 -0.054 0.000 1.154 153 R CB 0.649 30.864 30.300 -0.140 0.000 1.063 153 R HN 0.857 nan 8.270 nan 0.000 0.519 154 A N 0.679 123.432 122.820 -0.113 0.000 2.599 154 A HA 0.519 4.839 4.320 -0.000 0.000 0.290 154 A C -1.119 176.422 177.584 -0.070 0.000 1.101 154 A CA -0.683 51.351 52.037 -0.005 0.000 0.674 154 A CB 2.081 21.113 19.000 0.053 0.000 1.277 154 A HN 0.526 nan 8.150 nan 0.000 0.419 155 T N 1.460 116.040 114.554 0.044 0.000 2.797 155 T HA 0.522 4.872 4.350 -0.000 0.000 0.279 155 T C 0.002 174.728 174.700 0.043 0.000 0.991 155 T CA -0.082 62.043 62.100 0.042 0.000 0.979 155 T CB 0.529 69.467 68.868 0.117 0.000 0.943 155 T HN 0.440 nan 8.240 nan 0.000 0.444 156 I N 3.258 123.845 120.570 0.027 0.000 2.556 156 I HA 0.471 4.641 4.170 -0.000 0.000 0.284 156 I C 1.171 177.304 176.117 0.028 0.000 1.114 156 I CA 0.707 62.023 61.300 0.026 0.000 1.418 156 I CB 0.042 38.053 38.000 0.018 0.000 1.394 156 I HN 0.934 nan 8.210 nan 0.000 0.552 157 G N 4.507 113.324 108.800 0.027 0.000 2.408 157 G HA2 0.072 4.032 3.960 -0.000 0.000 0.682 157 G HA3 0.072 4.032 3.960 -0.000 0.000 0.682 157 G C -0.931 173.985 174.900 0.026 0.000 1.303 157 G CA -0.523 44.592 45.100 0.024 0.000 0.966 157 G HN 0.810 nan 8.290 nan 0.000 0.560 158 V N -1.826 118.100 119.914 0.021 0.000 2.713 158 V HA 0.851 4.971 4.120 -0.000 0.000 0.307 158 V C 1.048 177.152 176.094 0.018 0.000 1.052 158 V CA -0.904 61.408 62.300 0.020 0.000 0.967 158 V CB 1.462 33.294 31.823 0.014 0.000 1.019 158 V HN 1.383 nan 8.190 nan 0.000 0.459 159 V N 3.047 122.972 119.914 0.017 0.000 2.763 159 V HA 0.427 4.547 4.120 -0.000 0.000 0.306 159 V C 1.240 177.336 176.094 0.003 0.000 1.059 159 V CA 0.651 62.957 62.300 0.010 0.000 1.138 159 V CB 0.557 32.384 31.823 0.006 0.000 0.940 159 V HN 1.386 nan 8.190 nan 0.000 0.489 160 A N 3.485 126.304 122.820 -0.001 0.000 2.366 160 A HA 0.550 4.870 4.320 -0.000 0.000 0.250 160 A C 1.536 179.116 177.584 -0.007 0.000 1.099 160 A CA 0.351 52.386 52.037 -0.004 0.000 0.794 160 A CB -0.423 18.574 19.000 -0.005 0.000 1.056 160 A HN 2.285 nan 8.150 nan 0.000 0.499 161 G N -1.053 107.744 108.800 -0.005 0.000 2.148 161 G HA2 0.059 4.019 3.960 -0.000 0.000 0.254 161 G HA3 0.059 4.019 3.960 -0.000 0.000 0.254 161 G C 0.935 175.830 174.900 -0.009 0.000 0.981 161 G CA 0.621 45.717 45.100 -0.006 0.000 0.670 161 G HN 2.035 nan 8.290 nan 0.000 0.528 162 G N -1.148 107.648 108.800 -0.007 0.000 2.474 162 G HA2 0.480 4.440 3.960 -0.000 0.000 0.233 162 G HA3 0.480 4.440 3.960 -0.000 0.000 0.233 162 G C 1.540 176.432 174.900 -0.012 0.000 1.278 162 G CA 1.553 46.648 45.100 -0.007 0.000 0.861 162 G HN 1.949 nan 8.290 nan 0.000 0.567 163 G N 0.985 109.776 108.800 -0.015 0.000 2.176 163 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.253 163 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.253 163 G C 1.367 176.246 174.900 -0.036 0.000 0.979 163 G CA 0.946 46.033 45.100 -0.022 0.000 0.641 163 G HN 0.905 nan 8.290 nan 0.000 0.530 164 R N 0.069 120.546 120.500 -0.037 0.000 2.117 164 R HA -0.090 4.250 4.340 -0.000 0.000 0.243 164 R C 2.316 178.561 176.300 -0.092 0.000 1.143 164 R CA 2.186 58.251 56.100 -0.058 0.000 0.968 164 R CB -0.511 29.764 30.300 -0.041 0.000 0.863 164 R HN 0.356 nan 8.270 nan 0.000 0.444 165 T N 0.968 115.484 114.554 -0.063 0.000 3.072 165 T HA -0.050 4.300 4.350 -0.000 0.000 0.266 165 T C 0.639 175.298 174.700 -0.069 0.000 1.127 165 T CA 1.011 63.072 62.100 -0.065 0.000 1.107 165 T CB -0.126 68.731 68.868 -0.018 0.000 0.910 165 T HN 0.335 nan 8.240 nan 0.000 0.513 166 D N 1.048 121.410 120.400 -0.062 0.000 2.264 166 D HA 0.005 4.645 4.640 -0.000 0.000 0.208 166 D C 0.993 177.253 176.300 -0.068 0.000 0.966 166 D CA 0.883 54.853 54.000 -0.050 0.000 0.864 166 D CB 0.125 40.902 40.800 -0.038 0.000 0.933 166 D HN 0.358 nan 8.370 nan 0.000 0.499 167 K N 1.792 122.125 120.400 -0.111 0.000 2.183 167 K HA 0.238 4.558 4.320 -0.000 0.000 0.274 167 K C -2.408 174.081 176.600 -0.184 0.000 1.009 167 K CA -1.605 54.606 56.287 -0.127 0.000 0.888 167 K CB 1.550 33.968 32.500 -0.137 0.000 1.078 167 K HN -0.139 nan 8.250 nan 0.000 0.459 168 P HA 0.047 nan 4.420 nan 0.000 0.274 168 P C 0.024 177.270 177.300 -0.090 0.000 1.231 168 P CA -0.153 62.909 63.100 -0.063 0.000 0.790 168 P CB 0.486 32.197 31.700 0.018 0.000 0.951 169 F N 0.598 120.559 119.950 0.019 0.000 2.407 169 F HA -0.172 4.355 4.527 -0.000 0.000 0.299 169 F C 2.130 177.948 175.800 0.030 0.000 1.097 169 F CA 0.916 58.926 58.000 0.018 0.000 1.422 169 F CB -0.311 38.695 39.000 0.010 0.000 1.067 169 F HN 0.055 nan 8.300 nan 0.000 0.539 170 V N -1.686 118.349 119.914 0.202 0.000 0.532 170 V HA -0.454 3.666 4.120 -0.000 0.000 0.092 170 V C 0.498 176.675 176.094 0.138 0.000 2.164 170 V CA 2.304 64.684 62.300 0.134 0.000 3.538 170 V CB -1.624 30.254 31.823 0.091 0.000 0.829 170 V HN 0.465 nan 8.190 nan 0.000 0.866 171 K N 0.403 120.897 120.400 0.156 0.000 2.340 171 K HA 0.909 5.229 4.320 -0.000 0.000 0.244 171 K C 0.823 177.510 176.600 0.144 0.000 0.973 171 K CA -0.186 56.181 56.287 0.132 0.000 0.828 171 K CB 2.447 35.009 32.500 0.104 0.000 1.226 171 K HN 0.347 nan 8.250 nan 0.000 0.437 172 A N 1.770 124.679 122.820 0.149 0.000 1.908 172 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 172 A C 2.105 179.796 177.584 0.177 0.000 1.181 172 A CA 2.141 54.317 52.037 0.232 0.000 0.627 172 A CB -1.557 17.591 19.000 0.247 0.000 0.818 172 A HN 0.976 nan 8.150 nan 0.000 0.445 173 G N -0.123 108.738 108.800 0.102 0.000 2.442 173 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.219 173 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.219 173 G C 1.380 176.305 174.900 0.041 0.000 1.141 173 G CA 1.202 46.308 45.100 0.010 0.000 0.763 173 G HN 0.555 nan 8.290 nan 0.000 0.554 174 N N 0.425 119.209 118.700 0.140 0.000 2.216 174 N HA -0.025 4.715 4.740 -0.000 0.000 0.183 174 N C 2.111 177.665 175.510 0.073 0.000 1.017 174 N CA 0.580 53.772 53.050 0.236 0.000 0.861 174 N CB -0.234 38.444 38.487 0.319 0.000 0.986 174 N HN 0.134 nan 8.380 nan 0.000 0.428 175 K N 0.738 120.987 120.400 -0.250 0.000 2.002 175 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 175 K C 1.895 177.989 176.600 -0.842 0.000 1.048 175 K CA 1.104 56.876 56.287 -0.859 0.000 0.930 175 K CB -0.661 31.193 32.500 -1.078 0.000 0.714 175 K HN 0.363 nan 8.250 nan 0.000 0.438 176 H N 0.416 118.966 119.070 -0.867 0.000 2.267 176 H HA -0.206 4.350 4.556 -0.000 0.000 0.291 176 H C 2.087 177.179 175.328 -0.394 0.000 1.094 176 H CA 2.484 58.152 56.048 -0.633 0.000 1.227 176 H CB -0.099 29.467 29.762 -0.327 0.000 1.351 176 H HN 0.338 nan 8.280 nan 0.000 0.483 177 H N 0.062 119.147 119.070 0.024 0.000 2.387 177 H HA -0.115 4.441 4.556 -0.000 0.000 0.299 177 H C 2.389 177.675 175.328 -0.070 0.000 1.099 177 H CA 1.588 57.652 56.048 0.027 0.000 1.315 177 H CB -0.227 29.588 29.762 0.087 0.000 1.380 177 H HN 0.469 nan 8.280 nan 0.000 0.513 178 K N 0.217 120.617 120.400 -0.000 0.000 2.031 178 K HA -0.117 4.203 4.320 -0.000 0.000 0.205 178 K C 2.140 178.669 176.600 -0.119 0.000 1.049 178 K CA 0.923 57.202 56.287 -0.012 0.000 0.939 178 K CB 0.039 32.559 32.500 0.033 0.000 0.717 178 K HN -0.021 nan 8.250 nan 0.000 0.438 179 M N 1.687 121.101 119.600 -0.310 0.000 2.202 179 M HA -0.135 4.345 4.480 -0.000 0.000 0.262 179 M C 1.848 178.038 176.300 -0.185 0.000 1.063 179 M CA 1.552 56.671 55.300 -0.301 0.000 1.097 179 M CB -0.159 32.127 32.600 -0.522 0.000 1.382 179 M HN 0.039 nan 8.290 nan 0.000 0.413 180 K N -0.735 119.535 120.400 -0.217 0.000 2.360 180 K HA -0.019 4.301 4.320 -0.000 0.000 0.201 180 K C 1.098 177.672 176.600 -0.043 0.000 1.046 180 K CA 1.186 57.388 56.287 -0.141 0.000 0.945 180 K CB -0.003 32.412 32.500 -0.141 0.000 0.750 180 K HN 0.347 nan 8.250 nan 0.000 0.464 181 A N 0.579 123.398 122.820 -0.002 0.000 2.423 181 A HA 0.184 4.504 4.320 -0.000 0.000 0.246 181 A C -0.059 177.605 177.584 0.134 0.000 1.278 181 A CA -0.302 51.782 52.037 0.079 0.000 0.903 181 A CB 0.195 19.269 19.000 0.124 0.000 0.997 181 A HN 0.009 nan 8.150 nan 0.000 0.510 182 R N -1.397 119.142 120.500 0.065 0.000 2.888 182 R HA 0.481 4.821 4.340 -0.000 0.000 0.266 182 R C 0.062 176.401 176.300 0.066 0.000 1.020 182 R CA -0.316 55.842 56.100 0.096 0.000 0.963 182 R CB 1.103 31.434 30.300 0.051 0.000 1.197 182 R HN 0.123 nan 8.270 nan 0.000 0.481 183 G N 0.886 109.741 108.800 0.092 0.000 3.064 183 G HA2 0.318 4.278 3.960 -0.000 0.000 0.286 183 G HA3 0.318 4.278 3.960 -0.000 0.000 0.286 183 G C -0.639 174.323 174.900 0.103 0.000 0.834 183 G CA 0.227 45.378 45.100 0.085 0.000 1.856 183 G HN 0.302 nan 8.290 nan 0.000 0.559 184 T N 0.239 114.843 114.554 0.084 0.000 2.923 184 T HA 0.390 4.740 4.350 -0.000 0.000 0.311 184 T C -0.738 174.017 174.700 0.092 0.000 1.183 184 T CA -0.813 61.356 62.100 0.115 0.000 1.020 184 T CB 2.364 71.287 68.868 0.092 0.000 1.165 184 T HN 0.354 nan 8.240 nan 0.000 0.482 185 K N 1.637 122.119 120.400 0.137 0.000 2.234 185 K HA 0.583 4.903 4.320 -0.000 0.000 0.277 185 K C -1.687 175.012 176.600 0.165 0.000 1.038 185 K CA -0.599 55.719 56.287 0.051 0.000 0.888 185 K CB 0.638 33.165 32.500 0.045 0.000 1.091 185 K HN 0.663 nan 8.250 nan 0.000 0.467 186 W N 6.714 127.969 121.300 -0.075 0.000 3.217 186 W HA 0.469 5.129 4.660 -0.000 0.000 0.323 186 W C -2.289 174.192 176.519 -0.063 0.000 1.216 186 W CA -1.491 55.816 57.345 -0.064 0.000 1.194 186 W CB 1.092 30.499 29.460 -0.089 0.000 1.397 186 W HN 0.623 nan 8.180 nan 0.000 0.537 187 P HA 0.278 nan 4.420 nan 0.000 0.286 187 P C -1.190 175.764 177.300 -0.575 0.000 1.293 187 P CA -0.081 62.136 63.100 -1.471 0.000 0.770 187 P CB 0.776 31.642 31.700 -1.390 0.000 1.206 188 N N -0.525 117.910 118.700 -0.441 0.000 2.443 188 N HA 0.273 5.013 4.740 -0.000 0.000 0.269 188 N C -0.720 174.699 175.510 -0.151 0.000 0.985 188 N CA -0.453 52.488 53.050 -0.181 0.000 0.921 188 N CB 1.864 40.310 38.487 -0.068 0.000 1.195 188 N HN 0.089 nan 8.380 nan 0.000 0.492 189 V N 2.766 122.610 119.914 -0.116 0.000 2.498 189 V HA 0.248 4.368 4.120 -0.000 0.000 0.279 189 V C 0.928 176.969 176.094 -0.088 0.000 1.048 189 V CA -0.590 61.651 62.300 -0.098 0.000 0.967 189 V CB 0.643 32.417 31.823 -0.082 0.000 0.988 189 V HN 0.471 nan 8.190 nan 0.000 0.473 190 R N 2.966 123.418 120.500 -0.079 0.000 2.590 190 R HA 0.248 4.588 4.340 -0.000 0.000 0.274 190 R C 1.589 177.803 176.300 -0.145 0.000 1.061 190 R CA 0.604 56.656 56.100 -0.081 0.000 1.081 190 R CB 0.374 30.651 30.300 -0.038 0.000 0.984 190 R HN 0.927 nan 8.270 nan 0.000 0.448 191 G N 1.198 109.833 108.800 -0.274 0.000 2.440 191 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 191 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 191 G C 1.108 175.900 174.900 -0.180 0.000 1.154 191 G CA 0.481 45.223 45.100 -0.597 0.000 0.767 191 G HN 0.411 nan 8.290 nan 0.000 0.552 192 V N 1.140 121.050 119.914 -0.008 0.000 3.026 192 V HA 0.039 4.159 4.120 -0.000 0.000 0.265 192 V C 2.782 178.881 176.094 0.008 0.000 1.121 192 V CA 1.504 63.827 62.300 0.038 0.000 1.142 192 V CB -0.198 31.641 31.823 0.027 0.000 0.730 192 V HN 0.477 nan 8.190 nan 0.000 0.503 193 A N -1.298 121.511 122.820 -0.020 0.000 2.308 193 A HA 0.398 4.718 4.320 -0.000 0.000 0.217 193 A C 1.030 178.606 177.584 -0.013 0.000 1.216 193 A CA 0.069 52.097 52.037 -0.015 0.000 0.864 193 A CB -0.095 18.889 19.000 -0.027 0.000 0.902 193 A HN 0.474 nan 8.150 nan 0.000 0.499 194 M N -0.335 119.257 119.600 -0.012 0.000 2.679 194 M HA 0.313 4.793 4.480 -0.000 0.000 0.287 194 M C -0.330 175.987 176.300 0.028 0.000 1.202 194 M CA -0.813 54.491 55.300 0.006 0.000 0.911 194 M CB 0.335 32.941 32.600 0.010 0.000 1.556 194 M HN 0.055 nan 8.290 nan 0.000 0.511 195 N N 0.082 118.802 118.700 0.033 0.000 2.493 195 N HA 0.291 5.031 4.740 -0.000 0.000 0.275 195 N C 0.512 176.051 175.510 0.049 0.000 1.186 195 N CA 0.011 53.081 53.050 0.034 0.000 0.978 195 N CB 1.382 39.884 38.487 0.024 0.000 1.184 195 N HN 0.759 nan 8.380 nan 0.000 0.487 196 A N 1.202 124.047 122.820 0.041 0.000 1.917 196 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 196 A C 2.094 179.700 177.584 0.036 0.000 1.182 196 A CA 1.729 53.792 52.037 0.044 0.000 0.633 196 A CB -0.839 18.178 19.000 0.028 0.000 0.819 196 A HN 0.495 nan 8.150 nan 0.000 0.448 197 V N 0.256 120.186 119.914 0.026 0.000 2.568 197 V HA -0.215 3.905 4.120 -0.000 0.000 0.253 197 V C 1.525 177.630 176.094 0.018 0.000 1.072 197 V CA 2.727 65.037 62.300 0.016 0.000 1.084 197 V CB -0.564 31.266 31.823 0.013 0.000 0.676 197 V HN 0.574 nan 8.190 nan 0.000 0.469 198 D N -1.919 118.505 120.400 0.039 0.000 2.346 198 D HA 0.152 4.792 4.640 -0.000 0.000 0.206 198 D C 0.465 176.823 176.300 0.096 0.000 1.001 198 D CA 0.549 54.581 54.000 0.053 0.000 0.871 198 D CB 0.300 41.134 40.800 0.056 0.000 0.943 198 D HN 0.713 nan 8.370 nan 0.000 0.518 199 H N -1.583 117.472 119.070 -0.025 0.000 3.094 199 H HA 0.147 4.703 4.556 -0.000 0.000 0.346 199 H C -2.115 173.191 175.328 -0.037 0.000 1.238 199 H CA -0.977 55.038 56.048 -0.055 0.000 1.209 199 H CB 2.245 31.974 29.762 -0.055 0.000 1.911 199 H HN -0.336 nan 8.280 nan 0.000 0.540 200 P HA -0.119 nan 4.420 nan 0.000 0.221 200 P C 0.698 178.191 177.300 0.322 0.000 1.145 200 P CA 1.387 64.449 63.100 -0.064 0.000 0.795 200 P CB 0.136 31.698 31.700 -0.230 0.000 0.775 201 F N -0.727 119.427 119.950 0.340 0.000 2.727 201 F HA 0.245 4.772 4.527 -0.000 0.000 0.302 201 F C 1.791 177.625 175.800 0.056 0.000 1.097 201 F CA -0.758 57.340 58.000 0.163 0.000 1.330 201 F CB 0.225 39.310 39.000 0.143 0.000 1.084 201 F HN -0.105 nan 8.300 nan 0.000 0.578 202 G N 0.516 109.481 108.800 0.275 0.000 2.634 202 G HA2 0.440 4.400 3.960 -0.000 0.000 0.255 202 G HA3 0.440 4.400 3.960 -0.000 0.000 0.255 202 G C 0.251 175.190 174.900 0.064 0.000 1.205 202 G CA 0.467 45.645 45.100 0.129 0.000 0.884 202 G HN 0.457 nan 8.290 nan 0.000 0.549 203 G N -1.579 107.243 108.800 0.037 0.000 2.685 203 G HA2 0.569 4.529 3.960 -0.000 0.000 0.387 203 G HA3 0.569 4.529 3.960 -0.000 0.000 0.387 203 G C 0.446 175.353 174.900 0.011 0.000 1.324 203 G CA 0.384 45.496 45.100 0.021 0.000 0.878 203 G HN 2.937 nan 8.290 nan 0.000 0.527 204 G N -2.286 106.529 108.800 0.026 0.000 2.690 204 G HA2 0.459 4.419 3.960 -0.000 0.000 0.686 204 G HA3 0.459 4.419 3.960 -0.000 0.000 0.686 204 G C 1.258 176.204 174.900 0.077 0.000 1.277 204 G CA 0.788 45.928 45.100 0.066 0.000 0.799 204 G HN 2.405 nan 8.290 nan 0.000 0.613 205 G N -0.023 108.831 108.800 0.089 0.000 2.572 205 G HA2 0.396 4.356 3.960 -0.000 0.000 0.216 205 G HA3 0.396 4.356 3.960 -0.000 0.000 0.216 205 G C 0.809 175.742 174.900 0.054 0.000 1.133 205 G CA 1.592 46.726 45.100 0.056 0.000 0.791 205 G HN 1.241 nan 8.290 nan 0.000 0.538 206 R N -1.125 119.430 120.500 0.093 0.000 2.831 206 R HA 0.484 4.824 4.340 -0.000 0.000 0.266 206 R C -1.420 174.982 176.300 0.169 0.000 1.051 206 R CA -0.874 55.272 56.100 0.077 0.000 0.943 206 R CB 0.827 31.134 30.300 0.010 0.000 1.228 206 R HN -0.002 nan 8.270 nan 0.000 0.467 207 Q N 1.042 120.916 119.800 0.123 0.000 2.322 207 Q HA 0.294 4.634 4.340 -0.000 0.000 0.256 207 Q C -1.163 174.956 176.000 0.198 0.000 0.960 207 Q CA -0.261 55.620 55.803 0.130 0.000 0.934 207 Q CB 1.016 29.787 28.738 0.055 0.000 1.200 207 Q HN 0.773 nan 8.270 nan 0.000 0.435 208 H N -0.131 118.911 119.070 -0.047 0.000 3.043 208 H HA 0.438 4.994 4.556 -0.000 0.000 0.317 208 H C -3.045 172.199 175.328 -0.140 0.000 1.321 208 H CA -2.069 53.925 56.048 -0.090 0.000 1.243 208 H CB 0.773 30.491 29.762 -0.074 0.000 1.924 208 H HN 0.293 nan 8.280 nan 0.000 0.527 209 P HA 0.097 nan 4.420 nan 0.000 0.275 209 P C 0.774 177.796 177.300 -0.463 0.000 1.228 209 P CA 0.228 62.951 63.100 -0.629 0.000 0.786 209 P CB 1.591 32.622 31.700 -1.115 0.000 0.927 210 G N 3.149 111.759 108.800 -0.315 0.000 2.421 210 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.216 210 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.216 210 G C 0.616 175.459 174.900 -0.094 0.000 1.171 210 G CA 0.716 45.703 45.100 -0.189 0.000 0.775 210 G HN 0.484 nan 8.290 nan 0.000 0.543 211 K N -0.115 120.247 120.400 -0.062 0.000 2.296 211 K HA 0.410 4.730 4.320 -0.000 0.000 0.243 211 K C -2.563 174.006 176.600 -0.050 0.000 1.082 211 K CA -1.762 54.515 56.287 -0.017 0.000 0.929 211 K CB 0.802 33.328 32.500 0.043 0.000 1.353 211 K HN -0.080 nan 8.250 nan 0.000 0.536 212 P HA 0.132 nan 4.420 nan 0.000 0.278 212 P C -0.673 176.651 177.300 0.040 0.000 1.238 212 P CA -0.157 62.940 63.100 -0.006 0.000 0.794 212 P CB 0.893 32.602 31.700 0.015 0.000 0.955 213 K N 0.149 120.568 120.400 0.033 0.000 2.288 213 K HA 0.056 4.376 4.320 -0.000 0.000 0.201 213 K C 0.588 177.293 176.600 0.175 0.000 1.048 213 K CA 0.580 56.971 56.287 0.172 0.000 0.956 213 K CB -0.047 32.533 32.500 0.134 0.000 0.746 213 K HN 0.356 nan 8.250 nan 0.000 0.461 214 S N 1.683 117.442 115.700 0.099 0.000 2.430 214 S HA 0.146 4.616 4.470 -0.000 0.000 0.282 214 S C -0.253 174.390 174.600 0.071 0.000 1.186 214 S CA -0.424 57.822 58.200 0.076 0.000 1.060 214 S CB 0.262 63.492 63.200 0.050 0.000 0.966 214 S HN 0.105 nan 8.310 nan 0.000 0.501 215 I N 3.081 123.690 120.570 0.065 0.000 2.460 215 I HA 0.383 4.553 4.170 -0.000 0.000 0.298 215 I C 0.441 176.574 176.117 0.025 0.000 0.989 215 I CA -0.146 61.180 61.300 0.044 0.000 1.173 215 I CB 1.772 39.792 38.000 0.033 0.000 1.338 215 I HN 0.563 nan 8.210 nan 0.000 0.456 216 S N 5.633 121.343 115.700 0.017 0.000 2.573 216 S HA 0.138 4.608 4.470 -0.000 0.000 0.277 216 S C 1.432 176.034 174.600 0.004 0.000 1.346 216 S CA -0.090 58.116 58.200 0.010 0.000 1.034 216 S CB 0.605 63.809 63.200 0.007 0.000 0.879 216 S HN 0.695 nan 8.310 nan 0.000 0.528 217 R N 2.047 122.550 120.500 0.004 0.000 2.120 217 R HA -0.030 4.310 4.340 -0.000 0.000 0.234 217 R C 1.154 177.452 176.300 -0.004 0.000 1.123 217 R CA 1.344 57.444 56.100 0.001 0.000 0.975 217 R CB -0.967 29.334 30.300 0.002 0.000 0.866 217 R HN 0.696 nan 8.270 nan 0.000 0.446 218 N N 0.633 119.331 118.700 -0.004 0.000 2.521 218 N HA -0.013 4.727 4.740 -0.000 0.000 0.188 218 N C 0.245 175.748 175.510 -0.012 0.000 1.146 218 N CA 0.346 53.392 53.050 -0.007 0.000 0.893 218 N CB -0.020 38.464 38.487 -0.005 0.000 0.975 218 N HN 0.087 nan 8.380 nan 0.000 0.451 219 A N 2.885 125.697 122.820 -0.013 0.000 2.531 219 A HA 0.192 4.512 4.320 -0.000 0.000 0.236 219 A C -1.824 175.743 177.584 -0.029 0.000 1.062 219 A CA -0.707 51.317 52.037 -0.021 0.000 0.760 219 A CB -0.146 18.840 19.000 -0.024 0.000 0.995 219 A HN 0.055 nan 8.150 nan 0.000 0.501 220 P HA 0.276 nan 4.420 nan 0.000 0.276 220 P C -2.791 174.477 177.300 -0.053 0.000 1.244 220 P CA -1.552 61.524 63.100 -0.039 0.000 0.801 220 P CB 0.173 31.851 31.700 -0.036 0.000 1.006 221 P HA 0.039 nan 4.420 nan 0.000 0.268 221 P C 0.868 178.120 177.300 -0.081 0.000 1.205 221 P CA 0.947 64.006 63.100 -0.068 0.000 0.771 221 P CB 0.114 31.778 31.700 -0.061 0.000 0.858 222 G N 2.764 111.500 108.800 -0.108 0.000 2.259 222 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 222 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 222 G C 1.055 175.856 174.900 -0.164 0.000 1.001 222 G CA 0.274 45.298 45.100 -0.126 0.000 0.627 222 G HN 0.634 nan 8.290 nan 0.000 0.501 223 R N 0.548 120.964 120.500 -0.140 0.000 2.435 223 R HA 0.256 4.596 4.340 -0.000 0.000 0.221 223 R C 0.889 177.103 176.300 -0.144 0.000 0.885 223 R CA 0.349 56.362 56.100 -0.146 0.000 1.018 223 R CB 0.168 30.415 30.300 -0.088 0.000 1.259 223 R HN 0.156 nan 8.270 nan 0.000 0.597 224 K N 2.471 122.802 120.400 -0.115 0.000 2.228 224 K HA 0.124 4.444 4.320 -0.000 0.000 0.284 224 K C -0.798 175.728 176.600 -0.123 0.000 1.088 224 K CA -0.115 56.118 56.287 -0.090 0.000 0.941 224 K CB 0.402 32.867 32.500 -0.059 0.000 1.158 224 K HN 0.098 nan 8.250 nan 0.000 0.438 225 V N 0.144 119.967 119.914 -0.152 0.000 3.188 225 V HA 0.869 4.989 4.120 -0.000 0.000 0.305 225 V C 0.224 176.248 176.094 -0.116 0.000 1.232 225 V CA -0.037 62.145 62.300 -0.196 0.000 1.043 225 V CB 1.058 32.619 31.823 -0.436 0.000 1.068 225 V HN 0.882 nan 8.190 nan 0.000 0.439 226 G N 1.427 110.207 108.800 -0.034 0.000 2.496 226 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.243 226 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.243 226 G C -0.751 174.228 174.900 0.131 0.000 1.176 226 G CA 0.314 45.529 45.100 0.190 0.000 0.940 226 G HN 1.207 nan 8.290 nan 0.000 0.573 227 D N 1.695 122.180 120.400 0.141 0.000 2.441 227 D HA 0.428 5.068 4.640 -0.000 0.000 0.221 227 D C 0.678 177.015 176.300 0.063 0.000 1.156 227 D CA -0.038 54.015 54.000 0.088 0.000 0.896 227 D CB 0.378 41.228 40.800 0.083 0.000 1.028 227 D HN 0.509 nan 8.370 nan 0.000 0.509 228 I N 1.516 122.113 120.570 0.044 0.000 2.581 228 I HA -0.010 4.159 4.170 -0.000 0.000 0.285 228 I C 1.226 177.358 176.117 0.026 0.000 1.129 228 I CA -0.085 61.232 61.300 0.028 0.000 1.397 228 I CB 0.284 38.294 38.000 0.017 0.000 1.399 228 I HN 0.427 nan 8.210 nan 0.000 0.537 229 A N 4.612 127.446 122.820 0.024 0.000 2.665 229 A HA -0.201 4.119 4.320 -0.000 0.000 0.301 229 A C 0.874 178.471 177.584 0.022 0.000 1.509 229 A CA 0.793 52.842 52.037 0.020 0.000 0.789 229 A CB -2.105 16.903 19.000 0.014 0.000 1.024 229 A HN 0.923 nan 8.150 nan 0.000 0.460 230 S N -0.861 114.856 115.700 0.028 0.000 2.525 230 S HA 0.317 4.787 4.470 -0.000 0.000 0.285 230 S C 0.894 175.507 174.600 0.022 0.000 1.283 230 S CA 0.246 58.462 58.200 0.027 0.000 1.072 230 S CB 0.969 64.189 63.200 0.034 0.000 0.867 230 S HN 0.534 nan 8.310 nan 0.000 0.492 231 K N 2.296 122.707 120.400 0.019 0.000 2.288 231 K HA 0.011 4.331 4.320 -0.000 0.000 0.201 231 K C 0.849 177.459 176.600 0.015 0.000 1.048 231 K CA 0.749 57.045 56.287 0.015 0.000 0.956 231 K CB -0.159 32.349 32.500 0.013 0.000 0.746 231 K HN 0.896 nan 8.250 nan 0.000 0.461 232 R N -0.976 119.535 120.500 0.018 0.000 2.774 232 R HA 0.255 4.595 4.340 -0.000 0.000 0.279 232 R C -1.231 175.081 176.300 0.021 0.000 1.022 232 R CA -0.903 55.207 56.100 0.017 0.000 0.855 232 R CB 0.858 31.167 30.300 0.014 0.000 1.279 232 R HN -0.032 nan 8.270 nan 0.000 0.485 233 T N -2.363 112.203 114.554 0.020 0.000 2.778 233 T HA 0.818 5.168 4.350 -0.000 0.000 0.293 233 T C 0.614 175.326 174.700 0.019 0.000 1.144 233 T CA -0.273 61.840 62.100 0.022 0.000 1.010 233 T CB 1.305 70.188 68.868 0.025 0.000 1.325 233 T HN 1.676 nan 8.240 nan 0.000 0.515 234 G N 0.879 109.691 108.800 0.020 0.000 2.645 234 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.239 234 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.239 234 G C 0.182 175.092 174.900 0.016 0.000 1.331 234 G CA 0.275 45.386 45.100 0.017 0.000 0.890 234 G HN 0.970 nan 8.290 nan 0.000 0.572 235 R N -0.100 120.408 120.500 0.014 0.000 2.412 235 R HA 0.333 4.673 4.340 -0.000 0.000 0.212 235 R C 1.606 177.913 176.300 0.011 0.000 0.878 235 R CA 0.263 56.371 56.100 0.013 0.000 1.022 235 R CB 0.290 30.599 30.300 0.013 0.000 1.265 235 R HN 1.012 nan 8.270 nan 0.000 0.620 236 G N 1.221 110.027 108.800 0.010 0.000 2.414 236 G HA2 0.351 4.311 3.960 -0.000 0.000 0.236 236 G HA3 0.351 4.311 3.960 -0.000 0.000 0.236 236 G C 0.454 175.359 174.900 0.008 0.000 1.293 236 G CA 0.728 45.833 45.100 0.008 0.000 0.869 236 G HN 0.428 nan 8.290 nan 0.000 0.556 237 G N 0.000 108.804 108.800 0.007 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 45.104 45.100 0.007 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925