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 3ccs_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 -0.014 0.000 0.946 1 G CA 0.000 45.091 45.100 -0.014 0.000 0.502 2 R N 0.018 120.510 120.500 -0.012 0.000 2.832 2 R HA 0.581 4.921 4.340 -0.000 0.000 0.271 2 R C -0.176 176.114 176.300 -0.017 0.000 0.996 2 R CA -1.017 55.077 56.100 -0.010 0.000 0.977 2 R CB 1.477 31.778 30.300 0.000 0.000 1.168 2 R HN 0.396 nan 8.270 nan 0.000 0.482 3 R N 2.291 122.779 120.500 -0.019 0.000 2.570 3 R HA 0.111 4.451 4.340 -0.000 0.000 0.277 3 R C 0.713 177.000 176.300 -0.022 0.000 1.039 3 R CA -0.033 56.048 56.100 -0.031 0.000 1.065 3 R CB -0.264 30.015 30.300 -0.035 0.000 0.964 3 R HN 0.612 nan 8.270 nan 0.000 0.428 4 I N -1.113 119.438 120.570 -0.032 0.000 3.322 4 I HA -0.020 4.150 4.170 -0.000 0.000 0.296 4 I C 1.678 177.791 176.117 -0.007 0.000 1.101 4 I CA -0.545 60.755 61.300 0.001 0.000 1.166 4 I CB 0.453 38.453 38.000 0.000 0.000 1.475 4 I HN 0.558 nan 8.210 nan 0.000 0.665 5 Q N 1.679 121.494 119.800 0.025 0.000 2.096 5 Q HA -0.129 4.211 4.340 -0.000 0.000 0.204 5 Q C 1.959 177.906 176.000 -0.089 0.000 0.982 5 Q CA 2.275 58.086 55.803 0.014 0.000 0.850 5 Q CB -0.514 28.267 28.738 0.071 0.000 0.901 5 Q HN 1.034 nan 8.270 nan 0.000 0.422 6 G N 0.040 108.799 108.800 -0.067 0.000 2.462 6 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.220 6 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.220 6 G C 1.135 175.935 174.900 -0.166 0.000 1.121 6 G CA 0.788 45.822 45.100 -0.109 0.000 0.758 6 G HN 0.436 nan 8.290 nan 0.000 0.559 7 Q N -0.640 119.074 119.800 -0.143 0.000 2.212 7 Q HA 0.068 4.408 4.340 -0.000 0.000 0.199 7 Q C 2.767 178.649 176.000 -0.197 0.000 0.950 7 Q CA 0.410 56.129 55.803 -0.140 0.000 0.863 7 Q CB 0.016 28.700 28.738 -0.092 0.000 0.944 7 Q HN 0.209 nan 8.270 nan 0.000 0.465 8 R N 0.703 121.053 120.500 -0.249 0.000 2.120 8 R HA -0.043 4.297 4.340 -0.000 0.000 0.234 8 R C 2.034 177.924 176.300 -0.683 0.000 1.123 8 R CA 1.123 57.035 56.100 -0.313 0.000 0.975 8 R CB -0.098 30.102 30.300 -0.167 0.000 0.866 8 R HN 0.161 nan 8.270 nan 0.000 0.446 9 R N -1.038 118.897 120.500 -0.942 0.000 2.088 9 R HA -0.087 4.253 4.340 -0.000 0.000 0.232 9 R C 2.310 178.376 176.300 -0.390 0.000 1.136 9 R CA 1.631 57.148 56.100 -0.971 0.000 0.926 9 R CB -0.991 28.970 30.300 -0.564 0.000 0.837 9 R HN 0.389 nan 8.270 nan 0.000 0.429 10 G N 1.199 109.855 108.800 -0.240 0.000 2.562 10 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.223 10 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.223 10 G C 1.300 176.147 174.900 -0.088 0.000 1.102 10 G CA 0.832 45.857 45.100 -0.124 0.000 0.742 10 G HN 0.330 nan 8.290 nan 0.000 0.587 11 R N -0.010 120.427 120.500 -0.105 0.000 2.241 11 R HA 0.059 4.399 4.340 -0.000 0.000 0.224 11 R C 1.941 178.240 176.300 -0.002 0.000 1.101 11 R CA 0.498 56.571 56.100 -0.045 0.000 0.995 11 R CB -0.318 29.962 30.300 -0.035 0.000 0.870 11 R HN 0.423 nan 8.270 nan 0.000 0.463 12 G N 2.022 110.828 108.800 0.010 0.000 2.249 12 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.273 12 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.273 12 G C 0.334 175.296 174.900 0.104 0.000 1.036 12 G CA 0.602 45.741 45.100 0.065 0.000 0.824 12 G HN 0.485 nan 8.290 nan 0.000 0.504 13 T N -2.854 111.804 114.554 0.173 0.000 2.726 13 T HA 0.582 4.932 4.350 -0.000 0.000 0.294 13 T C 1.652 176.425 174.700 0.121 0.000 1.013 13 T CA 0.713 62.901 62.100 0.146 0.000 0.996 13 T CB 1.478 70.450 68.868 0.172 0.000 1.016 13 T HN 0.678 nan 8.240 nan 0.000 0.529 14 S N 0.547 116.276 115.700 0.047 0.000 2.377 14 S HA -0.212 4.258 4.470 -0.000 0.000 0.224 14 S C 2.170 176.746 174.600 -0.040 0.000 1.042 14 S CA 2.366 60.566 58.200 -0.000 0.000 1.086 14 S CB -1.513 61.673 63.200 -0.022 0.000 0.995 14 S HN 0.873 nan 8.310 nan 0.000 0.428 15 T N 0.968 115.451 114.554 -0.119 0.000 2.680 15 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 15 T C 1.285 175.716 174.700 -0.449 0.000 1.033 15 T CA 2.104 64.002 62.100 -0.337 0.000 1.152 15 T CB -0.568 67.961 68.868 -0.565 0.000 0.859 15 T HN 0.538 nan 8.240 nan 0.000 0.452 16 F N 0.189 120.146 119.950 0.012 0.000 2.754 16 F HA 0.286 4.813 4.527 -0.000 0.000 0.297 16 F C 1.540 177.347 175.800 0.011 0.000 1.122 16 F CA -0.277 57.732 58.000 0.015 0.000 1.400 16 F CB 0.006 39.013 39.000 0.013 0.000 1.117 16 F HN -0.179 nan 8.300 nan 0.000 0.587 17 R N 0.968 121.540 120.500 0.121 0.000 2.582 17 R HA 0.519 4.859 4.340 -0.000 0.000 0.271 17 R C -0.016 176.298 176.300 0.024 0.000 1.078 17 R CA -0.269 55.871 56.100 0.066 0.000 1.127 17 R CB 0.660 30.980 30.300 0.034 0.000 1.038 17 R HN 0.081 nan 8.270 nan 0.000 0.500 18 A N 3.676 126.495 122.820 -0.001 0.000 2.327 18 A HA 0.308 4.628 4.320 -0.000 0.000 0.283 18 A C -1.932 175.549 177.584 -0.172 0.000 1.127 18 A CA -1.481 50.522 52.037 -0.058 0.000 0.810 18 A CB 0.373 19.355 19.000 -0.029 0.000 1.066 18 A HN 0.559 nan 8.150 nan 0.000 0.492 19 P HA 0.057 nan 4.420 nan 0.000 0.232 19 P C 0.544 177.518 177.300 -0.543 0.000 1.738 19 P CA 0.123 63.109 63.100 -0.190 0.000 0.948 19 P CB -0.135 31.486 31.700 -0.130 0.000 1.943 20 S N 1.228 116.625 115.700 -0.506 0.000 2.392 20 S HA -0.206 4.264 4.470 -0.000 0.000 0.232 20 S C 1.784 176.252 174.600 -0.221 0.000 1.041 20 S CA 1.622 59.507 58.200 -0.525 0.000 1.026 20 S CB -1.069 62.021 63.200 -0.184 0.000 0.845 20 S HN 0.638 nan 8.310 nan 0.000 0.465 21 H N 0.822 119.780 119.070 -0.186 0.000 2.543 21 H HA 0.111 4.667 4.556 -0.000 0.000 0.286 21 H C 1.382 176.689 175.328 -0.035 0.000 1.037 21 H CA 0.883 56.884 56.048 -0.078 0.000 1.250 21 H CB -0.327 29.399 29.762 -0.059 0.000 1.373 21 H HN 0.347 nan 8.280 nan 0.000 0.580 22 R N -0.204 119.984 120.500 -0.520 0.000 2.393 22 R HA 0.186 4.526 4.340 -0.000 0.000 0.244 22 R C -0.383 175.982 176.300 0.109 0.000 0.920 22 R CA -0.214 55.715 56.100 -0.285 0.000 1.076 22 R CB 0.475 30.563 30.300 -0.352 0.000 1.119 22 R HN 0.330 nan 8.270 nan 0.000 0.524 23 Y N 0.721 120.962 120.300 -0.099 0.000 2.320 23 Y HA 0.146 4.696 4.550 -0.000 0.000 0.334 23 Y C 1.317 177.192 175.900 -0.042 0.000 1.055 23 Y CA -0.881 57.183 58.100 -0.060 0.000 1.143 23 Y CB 1.596 40.031 38.460 -0.042 0.000 1.193 23 Y HN -0.149 nan 8.280 nan 0.000 0.477 24 K N 2.606 123.050 120.400 0.074 0.000 1.965 24 K HA 0.049 4.369 4.320 -0.000 0.000 0.214 24 K C 0.173 176.787 176.600 0.024 0.000 1.042 24 K CA 1.138 57.440 56.287 0.025 0.000 0.950 24 K CB -0.013 32.476 32.500 -0.019 0.000 0.733 24 K HN 0.641 nan 8.250 nan 0.000 0.441 25 A N 0.767 123.584 122.820 -0.004 0.000 2.587 25 A HA 0.269 4.589 4.320 -0.000 0.000 0.293 25 A C -1.724 175.851 177.584 -0.016 0.000 1.087 25 A CA -0.685 51.352 52.037 -0.001 0.000 0.692 25 A CB 1.640 20.637 19.000 -0.004 0.000 1.291 25 A HN 0.173 nan 8.150 nan 0.000 0.407 26 D N 1.795 122.191 120.400 -0.007 0.000 2.522 26 D HA 0.352 4.992 4.640 -0.000 0.000 0.218 26 D C -0.148 176.127 176.300 -0.042 0.000 1.149 26 D CA 0.054 54.042 54.000 -0.020 0.000 0.981 26 D CB -0.399 40.397 40.800 -0.007 0.000 1.041 26 D HN 0.428 nan 8.370 nan 0.000 0.518 27 L N 2.983 124.169 121.223 -0.061 0.000 2.660 27 L HA 0.029 4.369 4.340 -0.000 0.000 0.272 27 L C 0.722 177.519 176.870 -0.122 0.000 1.194 27 L CA 0.894 55.688 54.840 -0.078 0.000 0.945 27 L CB 0.022 42.029 42.059 -0.088 0.000 1.212 27 L HN 0.308 nan 8.230 nan 0.000 0.490 28 E N 1.598 121.725 120.200 -0.121 0.000 2.413 28 E HA 0.379 4.729 4.350 -0.000 0.000 0.277 28 E C -1.128 175.390 176.600 -0.137 0.000 0.958 28 E CA -1.047 55.242 56.400 -0.185 0.000 0.779 28 E CB 1.668 31.309 29.700 -0.099 0.000 1.278 28 E HN 0.420 nan 8.360 nan 0.000 0.456 29 H N 1.277 120.348 119.070 0.001 0.000 2.707 29 H HA 0.154 4.710 4.556 -0.000 0.000 0.359 29 H C 0.219 175.533 175.328 -0.024 0.000 1.113 29 H CA 0.258 56.309 56.048 0.004 0.000 1.422 29 H CB 0.607 30.371 29.762 0.003 0.000 1.443 29 H HN 0.241 nan 8.280 nan 0.000 0.591 30 R N 1.534 122.084 120.500 0.084 0.000 2.707 30 R HA 0.123 4.463 4.340 -0.000 0.000 0.270 30 R C -0.261 176.006 176.300 -0.056 0.000 1.083 30 R CA -0.327 55.732 56.100 -0.069 0.000 1.182 30 R CB 0.613 30.739 30.300 -0.289 0.000 1.084 30 R HN 0.563 nan 8.270 nan 0.000 0.528 31 K N 1.375 121.723 120.400 -0.087 0.000 2.213 31 K HA 0.343 4.663 4.320 -0.000 0.000 0.270 31 K C -1.165 175.389 176.600 -0.077 0.000 1.002 31 K CA -0.587 55.664 56.287 -0.060 0.000 0.868 31 K CB 2.052 34.528 32.500 -0.041 0.000 1.093 31 K HN 0.206 nan 8.250 nan 0.000 0.454 32 V N 3.073 122.954 119.914 -0.055 0.000 2.680 32 V HA 0.113 4.233 4.120 -0.000 0.000 0.309 32 V C 0.463 176.538 176.094 -0.031 0.000 1.052 32 V CA -0.691 61.580 62.300 -0.050 0.000 0.908 32 V CB 1.775 33.572 31.823 -0.044 0.000 1.001 32 V HN 0.740 nan 8.190 nan 0.000 0.431 33 E N 1.285 121.469 120.200 -0.027 0.000 2.015 33 E HA 0.002 4.351 4.350 -0.000 0.000 0.191 33 E C 0.297 176.889 176.600 -0.014 0.000 0.991 33 E CA 1.273 57.662 56.400 -0.018 0.000 0.802 33 E CB 0.179 29.870 29.700 -0.016 0.000 0.759 33 E HN 0.720 nan 8.360 nan 0.000 0.447 34 D N -3.206 117.186 120.400 -0.013 0.000 2.242 34 D HA 0.220 4.860 4.640 -0.000 0.000 0.153 34 D C -0.045 176.250 176.300 -0.008 0.000 0.952 34 D CA 0.730 54.725 54.000 -0.010 0.000 1.009 34 D CB 0.369 41.165 40.800 -0.006 0.000 4.090 34 D HN 0.204 nan 8.370 nan 0.000 0.505 35 G N 3.091 111.887 108.800 -0.007 0.000 3.819 35 G HA2 0.016 3.976 3.960 -0.000 0.000 0.210 35 G HA3 0.016 3.976 3.960 -0.000 0.000 0.210 35 G C 0.549 175.449 174.900 -0.001 0.000 1.018 35 G CA 1.115 46.213 45.100 -0.004 0.000 0.882 35 G HN 0.818 nan 8.290 nan 0.000 0.377 36 D N -1.137 119.262 120.400 -0.003 0.000 2.553 36 D HA -0.230 4.410 4.640 -0.000 0.000 0.178 36 D C 1.428 177.735 176.300 0.012 0.000 0.951 36 D CA 2.194 56.196 54.000 0.003 0.000 1.015 36 D CB -1.715 39.087 40.800 0.004 0.000 1.069 36 D HN 1.428 nan 8.370 nan 0.000 0.463 37 V N -0.713 119.207 119.914 0.010 0.000 3.306 37 V HA 0.195 4.315 4.120 -0.000 0.000 0.309 37 V C 0.735 176.847 176.094 0.030 0.000 1.173 37 V CA 0.057 62.368 62.300 0.018 0.000 1.324 37 V CB -0.920 30.911 31.823 0.013 0.000 1.036 37 V HN 0.261 nan 8.190 nan 0.000 0.420 38 I N 1.634 122.228 120.570 0.040 0.000 2.441 38 I HA 0.899 5.069 4.170 -0.000 0.000 0.295 38 I C 0.216 176.420 176.117 0.144 0.000 0.994 38 I CA -0.314 61.031 61.300 0.075 0.000 1.144 38 I CB 1.313 39.323 38.000 0.018 0.000 1.314 38 I HN 0.469 nan 8.210 nan 0.000 0.445 39 A N 4.015 126.966 122.820 0.218 0.000 2.610 39 A HA 0.949 5.269 4.320 -0.000 0.000 0.291 39 A C -0.687 177.010 177.584 0.189 0.000 1.086 39 A CA -0.354 51.800 52.037 0.194 0.000 0.677 39 A CB 2.021 21.072 19.000 0.086 0.000 1.278 39 A HN 0.844 nan 8.150 nan 0.000 0.414 40 G N -0.735 108.038 108.800 -0.044 0.000 2.677 40 G HA2 0.605 4.564 3.960 -0.000 0.000 0.291 40 G HA3 0.605 4.564 3.960 -0.000 0.000 0.291 40 G C -1.210 173.549 174.900 -0.235 0.000 1.435 40 G CA -0.293 44.632 45.100 -0.291 0.000 0.826 40 G HN 0.788 nan 8.290 nan 0.000 0.491 41 T N 0.861 115.288 114.554 -0.212 0.000 2.771 41 T HA 0.375 4.725 4.350 -0.000 0.000 0.281 41 T C 0.343 174.950 174.700 -0.154 0.000 0.982 41 T CA -0.247 61.769 62.100 -0.141 0.000 0.978 41 T CB 1.521 70.338 68.868 -0.085 0.000 0.930 41 T HN 0.419 nan 8.240 nan 0.000 0.447 42 V N 5.706 125.546 119.914 -0.123 0.000 2.416 42 V HA -0.030 4.090 4.120 -0.000 0.000 0.260 42 V C 1.603 177.651 176.094 -0.076 0.000 1.018 42 V CA 0.413 62.651 62.300 -0.103 0.000 1.120 42 V CB -0.399 31.381 31.823 -0.072 0.000 1.081 42 V HN 0.844 nan 8.190 nan 0.000 0.474 43 V N 3.227 123.093 119.914 -0.079 0.000 2.379 43 V HA -0.010 4.110 4.120 -0.000 0.000 0.245 43 V C 0.773 176.844 176.094 -0.038 0.000 1.044 43 V CA 1.670 63.937 62.300 -0.054 0.000 1.036 43 V CB -0.168 31.625 31.823 -0.051 0.000 0.664 43 V HN 0.962 nan 8.190 nan 0.000 0.453 44 D N -2.265 118.113 120.400 -0.037 0.000 2.599 44 D HA 0.423 5.063 4.640 -0.000 0.000 0.252 44 D C -1.556 174.730 176.300 -0.023 0.000 1.232 44 D CA -0.483 53.502 54.000 -0.025 0.000 0.819 44 D CB 1.765 42.554 40.800 -0.018 0.000 1.401 44 D HN -0.153 nan 8.370 nan 0.000 0.429 45 I N 2.523 123.084 120.570 -0.015 0.000 2.420 45 I HA 0.309 4.479 4.170 -0.000 0.000 0.282 45 I C -0.027 176.090 176.117 0.000 0.000 1.019 45 I CA -0.405 60.888 61.300 -0.011 0.000 1.130 45 I CB 0.993 38.987 38.000 -0.010 0.000 1.262 45 I HN 0.383 nan 8.210 nan 0.000 0.454 46 E N 3.517 123.718 120.200 0.001 0.000 2.264 46 E HA 0.387 4.737 4.350 -0.000 0.000 0.260 46 E C -0.944 175.679 176.600 0.038 0.000 0.961 46 E CA -0.887 55.526 56.400 0.021 0.000 0.834 46 E CB 2.080 31.785 29.700 0.009 0.000 1.230 46 E HN 0.479 nan 8.360 nan 0.000 0.412 47 H N 0.440 119.488 119.070 -0.036 0.000 2.488 47 H HA 0.184 4.740 4.556 -0.000 0.000 0.322 47 H C -1.312 173.983 175.328 -0.054 0.000 1.078 47 H CA -0.565 55.457 56.048 -0.043 0.000 1.260 47 H CB 0.932 30.671 29.762 -0.039 0.000 1.425 47 H HN 0.200 nan 8.280 nan 0.000 0.471 48 D N 5.596 125.644 120.400 -0.586 0.000 2.329 48 D HA 0.195 4.835 4.640 -0.000 0.000 0.232 48 D C -1.817 174.088 176.300 -0.659 0.000 1.088 48 D CA -2.662 51.056 54.000 -0.470 0.000 0.835 48 D CB 1.918 42.529 40.800 -0.315 0.000 1.078 48 D HN 0.432 nan 8.370 nan 0.000 0.495 49 P HA -0.046 nan 4.420 nan 0.000 0.222 49 P C 0.655 177.732 177.300 -0.371 0.000 1.147 49 P CA 0.746 63.721 63.100 -0.208 0.000 0.790 49 P CB 0.322 32.022 31.700 -0.000 0.000 0.780 50 A N -0.063 122.349 122.820 -0.680 0.000 2.208 50 A HA -0.038 4.282 4.320 -0.000 0.000 0.209 50 A C 1.642 178.957 177.584 -0.448 0.000 1.161 50 A CA 0.739 52.200 52.037 -0.960 0.000 0.782 50 A CB -0.601 17.646 19.000 -1.256 0.000 0.816 50 A HN 0.287 nan 8.150 nan 0.000 0.477 51 R N -4.039 116.260 120.500 -0.335 0.000 2.471 51 R HA 0.329 4.669 4.340 -0.000 0.000 0.326 51 R C 0.736 176.936 176.300 -0.166 0.000 0.875 51 R CA 0.595 56.569 56.100 -0.210 0.000 1.102 51 R CB -0.372 29.817 30.300 -0.186 0.000 1.749 51 R HN 0.055 nan 8.270 nan 0.000 0.487 52 S N 0.005 115.573 115.700 -0.220 0.000 2.314 52 S HA -0.295 4.175 4.470 -0.000 0.000 0.232 52 S C 0.746 175.287 174.600 -0.098 0.000 1.223 52 S CA 1.621 59.749 58.200 -0.121 0.000 1.673 52 S CB -1.013 62.183 63.200 -0.006 0.000 2.201 52 S HN 0.765 nan 8.310 nan 0.000 0.619 53 A N 2.815 125.568 122.820 -0.112 0.000 2.363 53 A HA 0.566 4.886 4.320 -0.000 0.000 0.270 53 A C -1.737 175.787 177.584 -0.101 0.000 1.121 53 A CA -1.245 50.747 52.037 -0.076 0.000 0.800 53 A CB 0.146 19.108 19.000 -0.063 0.000 1.052 53 A HN 0.323 nan 8.150 nan 0.000 0.493 54 P HA 0.142 nan 4.420 nan 0.000 0.268 54 P C -0.498 176.766 177.300 -0.058 0.000 1.208 54 P CA 0.191 63.262 63.100 -0.049 0.000 0.777 54 P CB 0.961 32.652 31.700 -0.014 0.000 0.875 55 V N 1.546 121.426 119.914 -0.057 0.000 2.709 55 V HA 0.663 4.783 4.120 -0.000 0.000 0.308 55 V C -0.739 175.336 176.094 -0.032 0.000 1.062 55 V CA -0.901 61.369 62.300 -0.050 0.000 0.901 55 V CB 1.805 33.587 31.823 -0.069 0.000 1.003 55 V HN 0.781 nan 8.190 nan 0.000 0.425 56 A N 5.350 128.155 122.820 -0.026 0.000 2.301 56 A HA 0.902 5.222 4.320 -0.000 0.000 0.312 56 A C 0.208 177.774 177.584 -0.029 0.000 1.182 56 A CA -0.002 52.019 52.037 -0.027 0.000 0.826 56 A CB 1.165 20.147 19.000 -0.031 0.000 1.134 56 A HN 1.819 nan 8.150 nan 0.000 0.501 57 A N 2.195 124.996 122.820 -0.033 0.000 2.320 57 A HA 0.593 4.913 4.320 -0.000 0.000 0.287 57 A C -0.319 177.224 177.584 -0.068 0.000 1.181 57 A CA -0.222 51.796 52.037 -0.033 0.000 0.831 57 A CB 0.156 19.141 19.000 -0.024 0.000 1.102 57 A HN 1.079 nan 8.150 nan 0.000 0.513 58 V N 2.455 122.314 119.914 -0.092 0.000 2.789 58 V HA 0.458 4.578 4.120 -0.000 0.000 0.311 58 V C -0.245 175.700 176.094 -0.248 0.000 1.073 58 V CA -0.606 61.559 62.300 -0.225 0.000 0.921 58 V CB 1.920 33.520 31.823 -0.373 0.000 1.009 58 V HN 0.997 nan 8.190 nan 0.000 0.426 59 E N 2.815 122.845 120.200 -0.283 0.000 2.191 59 E HA 0.569 4.919 4.350 -0.000 0.000 0.263 59 E C -1.363 175.093 176.600 -0.239 0.000 0.881 59 E CA -0.473 55.833 56.400 -0.155 0.000 0.757 59 E CB 1.172 30.840 29.700 -0.052 0.000 1.147 59 E HN 0.466 nan 8.360 nan 0.000 0.414 60 F N 1.804 121.757 119.950 0.006 0.000 2.352 60 F HA 0.198 4.725 4.527 -0.000 0.000 0.304 60 F C 1.846 177.648 175.800 0.005 0.000 1.215 60 F CA -0.266 57.738 58.000 0.006 0.000 1.121 60 F CB 0.471 39.476 39.000 0.008 0.000 1.329 60 F HN 0.592 nan 8.300 nan 0.000 0.528 61 E N 0.336 120.673 120.200 0.229 0.000 2.038 61 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 61 E C 1.286 177.945 176.600 0.099 0.000 1.000 61 E CA 1.634 58.106 56.400 0.120 0.000 0.803 61 E CB -0.331 29.429 29.700 0.100 0.000 0.750 61 E HN 0.600 nan 8.360 nan 0.000 0.448 62 D N -0.156 120.309 120.400 0.108 0.000 2.358 62 D HA -0.024 4.616 4.640 -0.000 0.000 0.241 62 D C 0.872 177.215 176.300 0.073 0.000 1.094 62 D CA 0.817 54.857 54.000 0.067 0.000 0.907 62 D CB -0.178 40.642 40.800 0.033 0.000 0.893 62 D HN 0.291 nan 8.370 nan 0.000 0.528 63 G N 1.146 110.006 108.800 0.100 0.000 2.272 63 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.280 63 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.280 63 G C -0.626 174.337 174.900 0.104 0.000 1.067 63 G CA 0.001 45.153 45.100 0.086 0.000 0.902 63 G HN 0.464 nan 8.290 nan 0.000 0.500 64 D N -0.475 120.034 120.400 0.182 0.000 2.412 64 D HA 0.501 5.141 4.640 -0.000 0.000 0.224 64 D C 0.590 177.058 176.300 0.279 0.000 1.093 64 D CA -0.762 53.357 54.000 0.198 0.000 0.850 64 D CB 0.628 41.511 40.800 0.139 0.000 1.046 64 D HN 0.241 nan 8.370 nan 0.000 0.507 65 R N 3.433 124.025 120.500 0.154 0.000 2.205 65 R HA 0.434 4.774 4.340 -0.000 0.000 0.342 65 R C -0.711 175.663 176.300 0.123 0.000 1.058 65 R CA -0.207 55.963 56.100 0.116 0.000 0.904 65 R CB 0.036 30.372 30.300 0.060 0.000 1.089 65 R HN 0.350 nan 8.270 nan 0.000 0.471 66 R N 3.703 124.302 120.500 0.165 0.000 2.651 66 R HA 0.403 4.743 4.340 -0.000 0.000 0.278 66 R C -0.755 175.610 176.300 0.109 0.000 1.010 66 R CA -0.915 55.272 56.100 0.145 0.000 0.896 66 R CB 1.807 32.222 30.300 0.192 0.000 1.211 66 R HN 0.381 nan 8.270 nan 0.000 0.456 67 L N 3.143 124.403 121.223 0.061 0.000 2.439 67 L HA 0.425 4.765 4.340 -0.000 0.000 0.269 67 L C 0.067 176.960 176.870 0.040 0.000 1.179 67 L CA 0.001 54.859 54.840 0.029 0.000 0.828 67 L CB 0.564 42.624 42.059 0.003 0.000 1.106 67 L HN 0.505 nan 8.230 nan 0.000 0.467 68 I N 2.143 122.726 120.570 0.023 0.000 2.828 68 I HA 0.229 4.399 4.170 -0.000 0.000 0.302 68 I C -0.784 175.336 176.117 0.005 0.000 1.101 68 I CA -1.000 60.321 61.300 0.035 0.000 1.031 68 I CB 2.520 40.558 38.000 0.064 0.000 1.231 68 I HN 0.335 nan 8.210 nan 0.000 0.427 69 L N 6.575 127.802 121.223 0.006 0.000 2.515 69 L HA 0.366 4.706 4.340 -0.000 0.000 0.281 69 L C 0.276 177.147 176.870 0.003 0.000 1.131 69 L CA 0.142 54.977 54.840 -0.009 0.000 0.905 69 L CB 0.006 42.057 42.059 -0.014 0.000 1.246 69 L HN 0.588 nan 8.230 nan 0.000 0.463 70 A N 7.901 130.715 122.820 -0.011 0.000 2.522 70 A HA 0.478 4.798 4.320 -0.000 0.000 0.256 70 A C -2.312 175.271 177.584 -0.003 0.000 1.086 70 A CA -0.665 51.367 52.037 -0.008 0.000 0.763 70 A CB -0.747 18.243 19.000 -0.017 0.000 1.024 70 A HN 0.660 nan 8.150 nan 0.000 0.502 71 P HA 0.387 nan 4.420 nan 0.000 0.290 71 P C -0.555 176.746 177.300 0.001 0.000 1.283 71 P CA -0.810 62.294 63.100 0.007 0.000 0.869 71 P CB 0.858 32.567 31.700 0.014 0.000 1.100 72 E N 1.303 121.504 120.200 0.001 0.000 2.608 72 E HA 0.244 4.594 4.350 -0.000 0.000 0.259 72 E C 1.173 177.772 176.600 -0.002 0.000 0.951 72 E CA 1.994 58.393 56.400 -0.002 0.000 0.945 72 E CB -0.678 29.021 29.700 -0.001 0.000 0.916 72 E HN 0.719 nan 8.360 nan 0.000 0.477 73 G N 2.880 111.677 108.800 -0.004 0.000 4.244 73 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.222 73 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.222 73 G C -0.003 174.892 174.900 -0.007 0.000 1.665 73 G CA -0.418 44.679 45.100 -0.005 0.000 1.315 73 G HN 0.975 nan 8.290 nan 0.000 0.637 74 V N 3.412 123.321 119.914 -0.008 0.000 3.036 74 V HA 0.270 4.390 4.120 -0.000 0.000 0.283 74 V C 1.550 177.634 176.094 -0.016 0.000 1.064 74 V CA 1.381 63.674 62.300 -0.012 0.000 1.222 74 V CB -0.703 31.113 31.823 -0.012 0.000 0.785 74 V HN 1.378 nan 8.190 nan 0.000 0.433 75 G N 3.985 112.775 108.800 -0.017 0.000 2.613 75 G HA2 0.581 4.541 3.960 -0.000 0.000 0.303 75 G HA3 0.581 4.541 3.960 -0.000 0.000 0.303 75 G C -0.329 174.557 174.900 -0.024 0.000 1.312 75 G CA -0.881 44.208 45.100 -0.019 0.000 1.036 75 G HN 0.534 nan 8.290 nan 0.000 0.513 76 V N 0.355 120.255 119.914 -0.023 0.000 2.872 76 V HA 0.404 4.524 4.120 -0.000 0.000 0.307 76 V C 1.766 177.843 176.094 -0.028 0.000 1.072 76 V CA 1.918 64.202 62.300 -0.028 0.000 1.148 76 V CB 0.626 32.435 31.823 -0.023 0.000 0.954 76 V HN 1.859 nan 8.190 nan 0.000 0.490 77 G N 3.491 112.271 108.800 -0.034 0.000 2.363 77 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.238 77 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.238 77 G C -0.006 174.872 174.900 -0.035 0.000 1.062 77 G CA 0.190 45.271 45.100 -0.032 0.000 0.629 77 G HN 0.739 nan 8.290 nan 0.000 0.514 78 D N 1.399 121.778 120.400 -0.035 0.000 2.478 78 D HA 0.442 5.082 4.640 -0.000 0.000 0.234 78 D C 0.532 176.805 176.300 -0.045 0.000 1.154 78 D CA 0.708 54.688 54.000 -0.033 0.000 0.874 78 D CB 0.650 41.433 40.800 -0.029 0.000 1.198 78 D HN 0.592 nan 8.370 nan 0.000 0.455 79 E N 1.082 121.260 120.200 -0.036 0.000 2.191 79 E HA 0.524 4.874 4.350 -0.000 0.000 0.274 79 E C -1.114 175.468 176.600 -0.030 0.000 0.948 79 E CA -0.665 55.711 56.400 -0.040 0.000 0.802 79 E CB 0.774 30.460 29.700 -0.024 0.000 1.137 79 E HN 0.322 nan 8.360 nan 0.000 0.397 80 L N 2.579 123.781 121.223 -0.036 0.000 2.333 80 L HA 0.497 4.837 4.340 -0.000 0.000 0.263 80 L C -0.538 176.354 176.870 0.038 0.000 1.014 80 L CA -0.941 53.897 54.840 -0.004 0.000 0.820 80 L CB 2.207 44.258 42.059 -0.013 0.000 1.352 80 L HN 0.569 nan 8.230 nan 0.000 0.421 81 Q N 0.728 120.564 119.800 0.060 0.000 2.394 81 Q HA 0.709 5.049 4.340 -0.000 0.000 0.273 81 Q C -1.564 174.490 176.000 0.090 0.000 1.089 81 Q CA -0.773 55.080 55.803 0.083 0.000 0.812 81 Q CB 3.505 32.273 28.738 0.050 0.000 1.353 81 Q HN 0.315 nan 8.270 nan 0.000 0.438 82 V N 0.889 120.862 119.914 0.099 0.000 2.482 82 V HA 0.946 5.066 4.120 -0.000 0.000 0.295 82 V C -0.069 176.034 176.094 0.016 0.000 1.026 82 V CA -0.426 61.908 62.300 0.057 0.000 0.856 82 V CB 1.371 33.238 31.823 0.075 0.000 1.001 82 V HN 0.925 nan 8.190 nan 0.000 0.424 83 G N 2.353 111.150 108.800 -0.004 0.000 2.339 83 G HA2 0.308 4.268 3.960 -0.000 0.000 0.302 83 G HA3 0.308 4.268 3.960 -0.000 0.000 0.302 83 G C -0.049 174.845 174.900 -0.010 0.000 1.425 83 G CA -0.035 45.059 45.100 -0.010 0.000 0.899 83 G HN 0.452 nan 8.290 nan 0.000 0.619 84 V N 0.314 120.223 119.914 -0.009 0.000 2.469 84 V HA -0.120 4.000 4.120 -0.000 0.000 0.251 84 V C 2.382 178.476 176.094 0.000 0.000 1.064 84 V CA 2.608 64.905 62.300 -0.004 0.000 1.066 84 V CB -0.323 31.498 31.823 -0.003 0.000 0.667 84 V HN 0.720 nan 8.190 nan 0.000 0.461 85 S N -0.221 115.480 115.700 0.001 0.000 2.597 85 S HA 0.485 4.955 4.470 -0.000 0.000 0.224 85 S C 0.883 175.487 174.600 0.007 0.000 0.955 85 S CA 0.199 58.401 58.200 0.004 0.000 0.933 85 S CB -0.002 63.200 63.200 0.004 0.000 0.788 85 S HN 0.546 nan 8.310 nan 0.000 0.488 86 A N 2.211 125.035 122.820 0.007 0.000 2.540 86 A HA 0.113 4.433 4.320 -0.000 0.000 0.239 86 A C 0.473 178.064 177.584 0.010 0.000 1.061 86 A CA -0.099 51.945 52.037 0.011 0.000 0.758 86 A CB -0.028 18.978 19.000 0.010 0.000 0.991 86 A HN 0.501 nan 8.150 nan 0.000 0.502 87 E N 1.770 121.977 120.200 0.012 0.000 2.415 87 E HA 0.081 4.431 4.350 -0.000 0.000 0.263 87 E C -0.392 176.214 176.600 0.011 0.000 0.995 87 E CA -0.112 56.294 56.400 0.010 0.000 0.915 87 E CB 0.181 29.887 29.700 0.010 0.000 0.951 87 E HN 0.541 nan 8.360 nan 0.000 0.449 88 I N 4.491 125.067 120.570 0.010 0.000 2.553 88 I HA 0.037 4.207 4.170 -0.000 0.000 0.295 88 I C 0.224 176.347 176.117 0.010 0.000 1.128 88 I CA 0.016 61.323 61.300 0.011 0.000 2.128 88 I CB -0.639 37.369 38.000 0.013 0.000 1.543 88 I HN 0.332 nan 8.210 nan 0.000 0.970 89 A N 5.316 128.142 122.820 0.010 0.000 2.356 89 A HA 0.765 5.085 4.320 -0.000 0.000 0.323 89 A C -2.625 174.965 177.584 0.010 0.000 1.119 89 A CA -1.851 50.192 52.037 0.009 0.000 0.790 89 A CB 0.833 19.837 19.000 0.007 0.000 1.273 89 A HN 0.138 nan 8.150 nan 0.000 0.452 90 P HA 0.326 nan 4.420 nan 0.000 0.265 90 P C 0.962 178.269 177.300 0.011 0.000 1.222 90 P CA 1.877 64.983 63.100 0.010 0.000 0.767 90 P CB 0.717 32.421 31.700 0.007 0.000 0.801 91 G N 2.781 111.591 108.800 0.018 0.000 2.391 91 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.204 91 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.204 91 G C 0.346 175.265 174.900 0.031 0.000 1.012 91 G CA -0.545 44.568 45.100 0.022 0.000 0.651 91 G HN 0.474 nan 8.290 nan 0.000 0.494 92 N N 1.268 119.983 118.700 0.025 0.000 2.444 92 N HA 0.560 5.300 4.740 -0.000 0.000 0.255 92 N C -0.227 175.294 175.510 0.018 0.000 1.255 92 N CA 0.820 53.887 53.050 0.029 0.000 0.933 92 N CB 0.844 39.344 38.487 0.022 0.000 1.143 92 N HN 0.266 nan 8.380 nan 0.000 0.453 93 T N 1.275 115.832 114.554 0.005 0.000 2.848 93 T HA 0.724 5.074 4.350 -0.000 0.000 0.285 93 T C -0.450 174.207 174.700 -0.073 0.000 0.995 93 T CA -0.712 61.353 62.100 -0.059 0.000 0.970 93 T CB 0.549 69.343 68.868 -0.123 0.000 0.976 93 T HN 0.444 nan 8.240 nan 0.000 0.441 94 L N 0.535 121.708 121.223 -0.084 0.000 2.653 94 L HA 0.743 5.083 4.340 -0.000 0.000 0.257 94 L C -3.071 173.767 176.870 -0.054 0.000 0.969 94 L CA -2.711 52.094 54.840 -0.058 0.000 0.869 94 L CB 1.811 43.858 42.059 -0.020 0.000 1.439 94 L HN 0.269 nan 8.230 nan 0.000 0.414 95 P HA 0.066 nan 4.420 nan 0.000 0.266 95 P C 1.010 178.314 177.300 0.007 0.000 1.193 95 P CA -0.088 63.003 63.100 -0.015 0.000 0.770 95 P CB 1.067 32.767 31.700 0.000 0.000 0.836 96 L N 1.997 123.220 121.223 -0.000 0.000 2.197 96 L HA -0.305 4.035 4.340 -0.000 0.000 0.215 96 L C 2.566 179.456 176.870 0.034 0.000 1.095 96 L CA 2.065 56.894 54.840 -0.017 0.000 0.764 96 L CB -0.981 41.038 42.059 -0.065 0.000 0.897 96 L HN 0.436 nan 8.230 nan 0.000 0.436 97 A N -0.175 122.715 122.820 0.118 0.000 1.902 97 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 97 A C 2.047 179.774 177.584 0.238 0.000 1.181 97 A CA 1.494 53.724 52.037 0.321 0.000 0.623 97 A CB -0.283 18.824 19.000 0.178 0.000 0.818 97 A HN 0.413 nan 8.150 nan 0.000 0.443 98 E N 0.066 120.333 120.200 0.113 0.000 2.511 98 E HA 0.035 4.385 4.350 -0.000 0.000 0.196 98 E C 0.078 176.725 176.600 0.078 0.000 1.066 98 E CA 0.154 56.593 56.400 0.066 0.000 0.871 98 E CB -0.184 29.535 29.700 0.031 0.000 0.863 98 E HN 0.515 nan 8.360 nan 0.000 0.520 99 I N 4.223 124.864 120.570 0.119 0.000 2.331 99 I HA 0.177 4.347 4.170 -0.000 0.000 0.292 99 I C -2.111 174.094 176.117 0.147 0.000 0.998 99 I CA -2.520 58.835 61.300 0.092 0.000 1.267 99 I CB 0.657 38.684 38.000 0.045 0.000 1.386 99 I HN -0.262 nan 8.210 nan 0.000 0.476 100 P HA 0.131 nan 4.420 nan 0.000 0.271 100 P C -0.262 177.096 177.300 0.095 0.000 1.218 100 P CA -0.258 62.900 63.100 0.096 0.000 0.780 100 P CB 0.853 32.581 31.700 0.047 0.000 0.901 101 E N 0.588 120.860 120.200 0.119 0.000 2.422 101 E HA 0.252 4.602 4.350 -0.000 0.000 0.260 101 E C 1.025 177.648 176.600 0.038 0.000 1.108 101 E CA 0.385 56.831 56.400 0.077 0.000 0.943 101 E CB -0.225 29.529 29.700 0.090 0.000 0.961 101 E HN 0.775 nan 8.360 nan 0.000 0.443 102 G N 0.474 109.286 108.800 0.019 0.000 2.221 102 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.265 102 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.265 102 G C -0.253 174.653 174.900 0.010 0.000 1.041 102 G CA 0.157 45.264 45.100 0.011 0.000 0.807 102 G HN 0.285 nan 8.290 nan 0.000 0.502 103 V N 0.162 120.082 119.914 0.009 0.000 2.588 103 V HA 0.499 4.619 4.120 -0.000 0.000 0.304 103 V C -2.090 174.007 176.094 0.006 0.000 1.042 103 V CA -1.939 60.367 62.300 0.010 0.000 0.877 103 V CB 2.448 34.280 31.823 0.016 0.000 0.996 103 V HN 0.079 nan 8.190 nan 0.000 0.425 104 P HA 0.248 nan 4.420 nan 0.000 0.271 104 P C -0.951 176.357 177.300 0.013 0.000 1.226 104 P CA 0.197 63.302 63.100 0.008 0.000 0.765 104 P CB 0.681 32.387 31.700 0.009 0.000 0.835 105 V N 3.929 123.853 119.914 0.016 0.000 2.735 105 V HA 0.528 4.648 4.120 -0.000 0.000 0.310 105 V C 0.200 176.320 176.094 0.043 0.000 1.061 105 V CA -0.539 61.777 62.300 0.027 0.000 0.913 105 V CB 1.929 33.766 31.823 0.022 0.000 1.005 105 V HN 0.768 nan 8.190 nan 0.000 0.428 106 C N 2.144 121.479 119.300 0.057 0.000 2.779 106 C HA 0.821 5.281 4.460 -0.000 0.000 0.314 106 C C 0.344 175.399 174.990 0.107 0.000 1.231 106 C CA -0.841 58.219 59.018 0.071 0.000 1.652 106 C CB 1.205 28.977 27.740 0.052 0.000 2.198 106 C HN 1.023 nan 8.230 nan 0.000 0.483 107 N N 0.632 119.396 118.700 0.107 0.000 2.726 107 N HA -0.147 4.593 4.740 -0.000 0.000 0.253 107 N C -0.542 175.090 175.510 0.203 0.000 1.059 107 N CA 0.728 53.847 53.050 0.116 0.000 0.701 107 N CB -0.946 37.605 38.487 0.108 0.000 0.899 107 N HN 0.845 nan 8.380 nan 0.000 0.548 108 V N 1.174 121.211 119.914 0.205 0.000 2.530 108 V HA 0.158 4.278 4.120 -0.000 0.000 0.282 108 V C 1.176 177.438 176.094 0.279 0.000 1.048 108 V CA -0.365 62.084 62.300 0.248 0.000 0.997 108 V CB 1.177 33.155 31.823 0.259 0.000 0.987 108 V HN 0.223 nan 8.190 nan 0.000 0.477 109 E N 2.344 122.682 120.200 0.230 0.000 2.373 109 E HA 0.174 4.524 4.350 -0.000 0.000 0.263 109 E C 0.739 177.488 176.600 0.248 0.000 1.073 109 E CA -0.052 56.449 56.400 0.168 0.000 0.894 109 E CB 1.196 30.983 29.700 0.145 0.000 1.008 109 E HN 0.681 nan 8.360 nan 0.000 0.420 110 S N 1.146 116.948 115.700 0.170 0.000 2.357 110 S HA -0.020 4.450 4.470 -0.000 0.000 0.209 110 S C 0.844 175.541 174.600 0.162 0.000 1.023 110 S CA 0.107 58.492 58.200 0.308 0.000 0.933 110 S CB 0.289 63.585 63.200 0.160 0.000 0.897 110 S HN 0.377 nan 8.310 nan 0.000 0.529 111 S N 3.105 118.857 115.700 0.087 0.000 2.457 111 S HA 0.484 4.954 4.470 -0.000 0.000 0.289 111 S C -2.811 171.821 174.600 0.054 0.000 1.163 111 S CA -2.047 56.190 58.200 0.061 0.000 1.078 111 S CB 1.054 64.277 63.200 0.039 0.000 0.987 111 S HN 0.297 nan 8.310 nan 0.000 0.482 112 P HA 0.117 nan 4.420 nan 0.000 0.258 112 P C 0.760 178.082 177.300 0.038 0.000 1.172 112 P CA 1.030 64.157 63.100 0.045 0.000 0.762 112 P CB 0.139 31.859 31.700 0.034 0.000 0.764 113 G N 3.949 112.777 108.800 0.047 0.000 2.179 113 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.220 113 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.220 113 G C 0.588 175.510 174.900 0.036 0.000 0.990 113 G CA 0.354 45.478 45.100 0.040 0.000 0.646 113 G HN 0.558 nan 8.290 nan 0.000 0.517 114 D N 0.178 120.599 120.400 0.035 0.000 2.312 114 D HA 0.344 4.984 4.640 -0.000 0.000 0.211 114 D C 1.935 178.231 176.300 -0.007 0.000 0.964 114 D CA 1.337 55.341 54.000 0.007 0.000 0.877 114 D CB -0.612 40.181 40.800 -0.011 0.000 0.924 114 D HN 1.699 nan 8.370 nan 0.000 0.515 115 G N -1.114 107.705 108.800 0.031 0.000 2.144 115 G HA2 0.179 4.138 3.960 -0.000 0.000 0.218 115 G HA3 0.179 4.138 3.960 -0.000 0.000 0.218 115 G C 0.666 175.449 174.900 -0.195 0.000 0.988 115 G CA 0.120 45.198 45.100 -0.036 0.000 0.659 115 G HN 1.355 nan 8.290 nan 0.000 0.522 116 G N -1.309 107.451 108.800 -0.067 0.000 3.055 116 G HA2 0.344 4.304 3.960 -0.000 0.000 0.686 116 G HA3 0.344 4.304 3.960 -0.000 0.000 0.686 116 G C 0.042 174.841 174.900 -0.168 0.000 1.087 116 G CA 0.516 45.554 45.100 -0.103 0.000 0.779 116 G HN 0.778 nan 8.290 nan 0.000 0.599 117 K N 0.676 120.942 120.400 -0.224 0.000 2.735 117 K HA 0.248 4.568 4.320 -0.000 0.000 0.197 117 K C 0.898 177.227 176.600 -0.451 0.000 1.468 117 K CA 0.536 56.543 56.287 -0.466 0.000 1.109 117 K CB 0.103 32.067 32.500 -0.894 0.000 1.732 117 K HN 0.438 nan 8.250 nan 0.000 0.541 118 F N 1.836 121.790 119.950 0.008 0.000 2.370 118 F HA 0.469 4.996 4.527 -0.000 0.000 0.324 118 F C 0.782 176.587 175.800 0.008 0.000 1.116 118 F CA -0.552 57.453 58.000 0.007 0.000 1.123 118 F CB 0.476 39.482 39.000 0.009 0.000 1.238 118 F HN 0.200 nan 8.300 nan 0.000 0.536 119 A N 2.012 124.957 122.820 0.209 0.000 1.900 119 A HA -0.223 4.097 4.320 -0.000 0.000 0.251 119 A C 0.634 178.256 177.584 0.064 0.000 1.334 119 A CA 0.694 52.798 52.037 0.111 0.000 0.728 119 A CB -1.305 17.756 19.000 0.102 0.000 1.197 119 A HN 0.928 nan 8.150 nan 0.000 0.278 120 R N -0.012 120.509 120.500 0.034 0.000 2.539 120 R HA 0.408 4.748 4.340 -0.000 0.000 0.342 120 R C 0.835 177.128 176.300 -0.011 0.000 0.941 120 R CA 0.391 56.492 56.100 0.001 0.000 1.146 120 R CB 0.685 30.969 30.300 -0.027 0.000 1.541 120 R HN 1.133 nan 8.270 nan 0.000 0.525 121 A N 1.097 123.917 122.820 -0.000 0.000 2.259 121 A HA 0.449 4.769 4.320 -0.000 0.000 0.278 121 A C 0.148 177.726 177.584 -0.009 0.000 1.107 121 A CA -0.280 51.752 52.037 -0.009 0.000 0.828 121 A CB 0.474 19.476 19.000 0.002 0.000 1.111 121 A HN 0.137 nan 8.150 nan 0.000 0.498 122 S N 0.085 115.776 115.700 -0.015 0.000 2.629 122 S HA 0.358 4.828 4.470 -0.000 0.000 0.302 122 S C 1.356 175.952 174.600 -0.008 0.000 1.244 122 S CA 0.986 59.177 58.200 -0.015 0.000 1.098 122 S CB -0.285 62.904 63.200 -0.019 0.000 0.858 122 S HN 2.164 nan 8.310 nan 0.000 0.502 123 G N 1.712 110.509 108.800 -0.006 0.000 2.166 123 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.260 123 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.260 123 G C 0.297 175.199 174.900 0.004 0.000 0.986 123 G CA 0.413 45.512 45.100 -0.002 0.000 0.683 123 G HN 1.244 nan 8.290 nan 0.000 0.527 124 V N -2.162 117.757 119.914 0.008 0.000 3.336 124 V HA 0.963 5.083 4.120 -0.000 0.000 0.314 124 V C -0.093 176.013 176.094 0.020 0.000 1.088 124 V CA -0.362 61.947 62.300 0.015 0.000 1.033 124 V CB 1.778 33.614 31.823 0.022 0.000 1.181 124 V HN 1.521 nan 8.190 nan 0.000 0.449 125 N N -0.914 117.800 118.700 0.023 0.000 3.521 125 N HA 0.664 5.404 4.740 -0.000 0.000 0.228 125 N C -1.024 174.500 175.510 0.022 0.000 1.328 125 N CA -0.213 52.853 53.050 0.026 0.000 0.907 125 N CB 1.247 39.745 38.487 0.019 0.000 1.487 125 N HN 1.208 nan 8.380 nan 0.000 0.503 126 A N 0.021 122.855 122.820 0.024 0.000 2.281 126 A HA 0.762 5.082 4.320 -0.000 0.000 0.329 126 A C -0.775 176.807 177.584 -0.003 0.000 1.122 126 A CA -0.392 51.649 52.037 0.006 0.000 0.850 126 A CB 1.389 20.395 19.000 0.009 0.000 1.207 126 A HN 0.703 nan 8.150 nan 0.000 0.495 127 Q N 0.074 119.863 119.800 -0.019 0.000 2.331 127 Q HA 0.554 4.894 4.340 -0.000 0.000 0.267 127 Q C -1.484 174.496 176.000 -0.033 0.000 1.006 127 Q CA -0.466 55.326 55.803 -0.019 0.000 0.818 127 Q CB 1.504 30.231 28.738 -0.018 0.000 1.276 127 Q HN 0.676 nan 8.270 nan 0.000 0.450 128 L N 5.270 126.474 121.223 -0.031 0.000 2.290 128 L HA 0.417 4.757 4.340 -0.000 0.000 0.284 128 L C -1.086 175.758 176.870 -0.044 0.000 1.078 128 L CA 0.526 55.335 54.840 -0.053 0.000 0.815 128 L CB 0.254 42.281 42.059 -0.053 0.000 1.162 128 L HN 0.944 nan 8.230 nan 0.000 0.435 129 L N 1.858 123.045 121.223 -0.059 0.000 2.879 129 L HA 0.376 4.716 4.340 -0.000 0.000 0.209 129 L C 0.338 177.192 176.870 -0.028 0.000 1.461 129 L CA -0.563 54.256 54.840 -0.034 0.000 2.632 129 L CB -0.107 41.933 42.059 -0.032 0.000 2.474 129 L HN 0.393 nan 8.230 nan 0.000 0.919 130 T N 0.189 114.727 114.554 -0.027 0.000 2.902 130 T HA 0.090 4.440 4.350 -0.000 0.000 0.301 130 T C -0.626 174.069 174.700 -0.008 0.000 1.012 130 T CA 0.421 62.521 62.100 0.000 0.000 1.151 130 T CB -0.135 68.732 68.868 -0.003 0.000 0.946 130 T HN 0.194 nan 8.240 nan 0.000 0.542 131 H N 1.287 120.353 119.070 -0.007 0.000 2.492 131 H HA 0.540 5.096 4.556 -0.000 0.000 0.345 131 H C -0.226 175.099 175.328 -0.005 0.000 1.136 131 H CA -0.662 55.383 56.048 -0.005 0.000 1.202 131 H CB 1.433 31.192 29.762 -0.004 0.000 1.524 131 H HN 0.702 nan 8.280 nan 0.000 0.506 132 D N 0.158 120.706 120.400 0.247 0.000 2.921 132 D HA 0.226 4.866 4.640 -0.000 0.000 0.329 132 D C 0.269 176.641 176.300 0.121 0.000 1.293 132 D CA -0.536 53.537 54.000 0.123 0.000 0.964 132 D CB 1.233 42.072 40.800 0.066 0.000 1.435 132 D HN 0.505 nan 8.370 nan 0.000 0.548 133 R N -0.402 120.135 120.500 0.063 0.000 2.265 133 R HA 0.309 4.649 4.340 -0.000 0.000 0.194 133 R C 0.927 177.253 176.300 0.042 0.000 0.931 133 R CA 0.153 56.282 56.100 0.047 0.000 1.032 133 R CB 0.239 30.554 30.300 0.024 0.000 0.980 133 R HN 0.291 nan 8.270 nan 0.000 0.497 134 N N -0.067 118.656 118.700 0.038 0.000 2.591 134 N HA 0.026 4.766 4.740 -0.000 0.000 0.200 134 N C 0.182 175.705 175.510 0.022 0.000 1.040 134 N CA 0.462 53.528 53.050 0.026 0.000 0.911 134 N CB 0.593 39.090 38.487 0.018 0.000 1.259 134 N HN -0.096 nan 8.380 nan 0.000 0.438 135 V N 0.403 120.328 119.914 0.019 0.000 2.815 135 V HA 0.789 4.909 4.120 -0.000 0.000 0.314 135 V C -1.446 174.636 176.094 -0.021 0.000 1.064 135 V CA -0.747 61.552 62.300 -0.001 0.000 0.952 135 V CB 1.760 33.578 31.823 -0.008 0.000 1.020 135 V HN 0.234 nan 8.190 nan 0.000 0.439 136 A N 5.115 127.896 122.820 -0.064 0.000 2.410 136 A HA 0.697 5.017 4.320 -0.000 0.000 0.289 136 A C -0.960 176.554 177.584 -0.117 0.000 1.200 136 A CA -0.425 51.524 52.037 -0.146 0.000 0.751 136 A CB 1.238 20.117 19.000 -0.201 0.000 1.161 136 A HN 0.838 nan 8.150 nan 0.000 0.459 137 V N 3.268 123.119 119.914 -0.105 0.000 2.470 137 V HA 0.270 4.390 4.120 -0.000 0.000 0.276 137 V C 0.030 176.066 176.094 -0.096 0.000 1.040 137 V CA 0.014 62.262 62.300 -0.086 0.000 1.008 137 V CB 1.063 32.850 31.823 -0.061 0.000 0.990 137 V HN 0.580 nan 8.190 nan 0.000 0.477 138 V N 5.538 125.390 119.914 -0.104 0.000 2.448 138 V HA 0.379 4.499 4.120 -0.000 0.000 0.295 138 V C 0.127 176.156 176.094 -0.108 0.000 1.025 138 V CA -1.008 61.229 62.300 -0.104 0.000 0.859 138 V CB 1.742 33.495 31.823 -0.117 0.000 0.988 138 V HN 0.819 nan 8.190 nan 0.000 0.431 139 K N 5.597 125.950 120.400 -0.078 0.000 2.231 139 K HA 0.464 4.784 4.320 -0.000 0.000 0.275 139 K C -0.352 176.208 176.600 -0.067 0.000 1.105 139 K CA -0.429 55.817 56.287 -0.069 0.000 0.931 139 K CB 0.247 32.721 32.500 -0.044 0.000 1.296 139 K HN 0.609 nan 8.250 nan 0.000 0.446 140 L N 5.570 126.735 121.223 -0.097 0.000 2.482 140 L HA 0.068 4.408 4.340 -0.000 0.000 0.273 140 L C -0.926 175.926 176.870 -0.029 0.000 1.228 140 L CA -1.426 53.366 54.840 -0.080 0.000 0.827 140 L CB 0.167 42.140 42.059 -0.143 0.000 1.099 140 L HN 0.537 nan 8.230 nan 0.000 0.494 141 P HA -0.202 nan 4.420 nan 0.000 0.219 141 P C 1.206 178.512 177.300 0.010 0.000 1.144 141 P CA 1.567 64.674 63.100 0.013 0.000 0.806 141 P CB 0.038 31.757 31.700 0.031 0.000 0.771 142 S N -1.899 113.805 115.700 0.007 0.000 2.527 142 S HA 0.253 4.723 4.470 -0.000 0.000 0.222 142 S C 1.602 176.201 174.600 -0.003 0.000 0.985 142 S CA 0.599 58.803 58.200 0.008 0.000 0.921 142 S CB -1.017 62.191 63.200 0.013 0.000 0.772 142 S HN 0.322 nan 8.310 nan 0.000 0.529 143 G N 0.742 109.534 108.800 -0.013 0.000 2.134 143 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.209 143 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.209 143 G C -0.316 174.567 174.900 -0.027 0.000 0.993 143 G CA 0.076 45.166 45.100 -0.017 0.000 0.669 143 G HN 0.681 nan 8.290 nan 0.000 0.519 144 E N 0.582 120.757 120.200 -0.041 0.000 2.197 144 E HA 0.515 4.865 4.350 -0.000 0.000 0.281 144 E C 0.696 177.250 176.600 -0.077 0.000 0.995 144 E CA -1.048 55.319 56.400 -0.054 0.000 0.808 144 E CB 0.269 29.933 29.700 -0.059 0.000 1.093 144 E HN 0.098 nan 8.360 nan 0.000 0.394 145 M N 4.172 123.733 119.600 -0.065 0.000 2.618 145 M HA 0.122 4.602 4.480 -0.000 0.000 0.322 145 M C -0.284 175.960 176.300 -0.093 0.000 1.471 145 M CA -0.103 55.154 55.300 -0.071 0.000 1.450 145 M CB -0.671 31.900 32.600 -0.049 0.000 1.444 145 M HN 0.187 nan 8.290 nan 0.000 0.471 146 K N 3.928 124.245 120.400 -0.138 0.000 2.284 146 K HA 0.233 4.553 4.320 -0.000 0.000 0.287 146 K C -0.360 176.160 176.600 -0.133 0.000 1.081 146 K CA -0.050 56.131 56.287 -0.176 0.000 0.910 146 K CB 0.451 32.752 32.500 -0.332 0.000 1.088 146 K HN 0.406 nan 8.250 nan 0.000 0.478 147 R N 4.791 125.236 120.500 -0.091 0.000 2.288 147 R HA 0.254 4.594 4.340 -0.000 0.000 0.330 147 R C -0.306 175.960 176.300 -0.056 0.000 1.069 147 R CA -0.151 55.910 56.100 -0.064 0.000 0.941 147 R CB 0.224 30.499 30.300 -0.041 0.000 0.998 147 R HN 0.442 nan 8.270 nan 0.000 0.452 148 L N 1.099 122.289 121.223 -0.056 0.000 2.319 148 L HA 0.313 4.653 4.340 -0.000 0.000 0.267 148 L C 0.208 177.069 176.870 -0.015 0.000 1.011 148 L CA -1.030 53.793 54.840 -0.028 0.000 0.818 148 L CB 1.885 43.927 42.059 -0.029 0.000 1.316 148 L HN 0.500 nan 8.230 nan 0.000 0.432 149 D N 2.995 123.401 120.400 0.009 0.000 2.371 149 D HA 0.058 4.698 4.640 -0.000 0.000 0.256 149 D C -1.601 174.704 176.300 0.009 0.000 1.193 149 D CA -1.268 52.740 54.000 0.013 0.000 0.881 149 D CB 1.715 42.530 40.800 0.025 0.000 1.143 149 D HN 0.262 nan 8.370 nan 0.000 0.473 150 P HA -0.173 nan 4.420 nan 0.000 0.226 150 P C 0.900 178.215 177.300 0.024 0.000 1.146 150 P CA 0.814 63.922 63.100 0.012 0.000 0.773 150 P CB 0.471 32.203 31.700 0.053 0.000 0.772 151 Q N -0.776 119.038 119.800 0.024 0.000 2.403 151 Q HA 0.069 4.409 4.340 -0.000 0.000 0.203 151 Q C 0.048 176.060 176.000 0.020 0.000 0.932 151 Q CA 0.065 55.881 55.803 0.021 0.000 0.945 151 Q CB -0.977 27.774 28.738 0.021 0.000 1.045 151 Q HN 0.137 nan 8.270 nan 0.000 0.511 152 C N 2.323 121.638 119.300 0.026 0.000 2.555 152 C HA 0.312 4.772 4.460 -0.000 0.000 0.385 152 C C 0.566 175.569 174.990 0.023 0.000 1.296 152 C CA -0.661 58.382 59.018 0.041 0.000 1.757 152 C CB -0.730 27.049 27.740 0.066 0.000 2.445 152 C HN 0.395 nan 8.230 nan 0.000 0.571 153 R N 1.993 122.496 120.500 0.004 0.000 2.784 153 R HA 0.510 4.850 4.340 -0.000 0.000 0.266 153 R C 0.012 176.267 176.300 -0.076 0.000 1.044 153 R CA 0.216 56.263 56.100 -0.088 0.000 1.151 153 R CB 0.456 30.635 30.300 -0.202 0.000 1.037 153 R HN 0.872 nan 8.270 nan 0.000 0.478 154 A N 0.983 123.712 122.820 -0.151 0.000 2.594 154 A HA 0.322 4.642 4.320 -0.000 0.000 0.296 154 A C -0.872 176.679 177.584 -0.055 0.000 1.056 154 A CA -0.744 51.274 52.037 -0.030 0.000 0.693 154 A CB 1.637 20.660 19.000 0.038 0.000 1.278 154 A HN 0.544 nan 8.150 nan 0.000 0.408 155 T N 2.109 116.689 114.554 0.044 0.000 2.909 155 T HA 0.524 4.874 4.350 -0.000 0.000 0.289 155 T C 0.328 175.051 174.700 0.039 0.000 1.005 155 T CA 0.069 62.197 62.100 0.048 0.000 1.084 155 T CB 0.372 69.310 68.868 0.117 0.000 0.975 155 T HN 0.419 nan 8.240 nan 0.000 0.509 156 I N 2.500 123.086 120.570 0.026 0.000 2.395 156 I HA 0.536 4.706 4.170 -0.000 0.000 0.289 156 I C 1.054 177.186 176.117 0.024 0.000 1.023 156 I CA 0.327 61.640 61.300 0.022 0.000 1.350 156 I CB 0.619 38.629 38.000 0.016 0.000 1.409 156 I HN 0.920 nan 8.210 nan 0.000 0.507 157 G N 4.457 113.270 108.800 0.021 0.000 2.498 157 G HA2 0.014 3.974 3.960 -0.000 0.000 0.651 157 G HA3 0.014 3.974 3.960 -0.000 0.000 0.651 157 G C -0.905 174.007 174.900 0.020 0.000 1.284 157 G CA -0.467 44.644 45.100 0.018 0.000 0.950 157 G HN 0.856 nan 8.290 nan 0.000 0.511 158 V N -1.797 118.126 119.914 0.015 0.000 2.713 158 V HA 0.850 4.970 4.120 -0.000 0.000 0.307 158 V C 0.975 177.077 176.094 0.013 0.000 1.052 158 V CA -0.711 61.598 62.300 0.015 0.000 0.967 158 V CB 1.500 33.328 31.823 0.010 0.000 1.019 158 V HN 1.463 nan 8.190 nan 0.000 0.459 159 V N 3.539 123.460 119.914 0.012 0.000 2.763 159 V HA 0.458 4.578 4.120 -0.000 0.000 0.306 159 V C 1.265 177.358 176.094 -0.001 0.000 1.059 159 V CA 0.638 62.941 62.300 0.006 0.000 1.138 159 V CB 0.463 32.288 31.823 0.002 0.000 0.940 159 V HN 1.409 nan 8.190 nan 0.000 0.489 160 A N 3.466 126.282 122.820 -0.006 0.000 2.325 160 A HA 0.557 4.877 4.320 -0.000 0.000 0.260 160 A C 1.532 179.109 177.584 -0.012 0.000 1.133 160 A CA 0.260 52.291 52.037 -0.009 0.000 0.801 160 A CB -0.644 18.350 19.000 -0.010 0.000 1.092 160 A HN 2.322 nan 8.150 nan 0.000 0.504 161 G N -1.502 107.291 108.800 -0.011 0.000 2.249 161 G HA2 0.090 4.050 3.960 -0.000 0.000 0.273 161 G HA3 0.090 4.050 3.960 -0.000 0.000 0.273 161 G C 0.815 175.706 174.900 -0.015 0.000 1.036 161 G CA 0.847 45.940 45.100 -0.012 0.000 0.824 161 G HN 1.834 nan 8.290 nan 0.000 0.504 162 G N -1.794 106.999 108.800 -0.013 0.000 2.699 162 G HA2 0.532 4.492 3.960 -0.000 0.000 0.246 162 G HA3 0.532 4.492 3.960 -0.000 0.000 0.246 162 G C 1.536 176.425 174.900 -0.018 0.000 1.219 162 G CA 1.115 46.207 45.100 -0.013 0.000 0.866 162 G HN 1.889 nan 8.290 nan 0.000 0.572 163 G N -0.412 108.377 108.800 -0.019 0.000 2.189 163 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.267 163 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.267 163 G C 1.442 176.318 174.900 -0.040 0.000 0.975 163 G CA 1.014 46.099 45.100 -0.025 0.000 0.644 163 G HN 0.840 nan 8.290 nan 0.000 0.537 164 R N -0.048 120.426 120.500 -0.043 0.000 2.127 164 R HA -0.088 4.252 4.340 -0.000 0.000 0.238 164 R C 2.392 178.634 176.300 -0.096 0.000 1.134 164 R CA 2.122 58.182 56.100 -0.066 0.000 0.975 164 R CB -0.503 29.765 30.300 -0.053 0.000 0.865 164 R HN 0.420 nan 8.270 nan 0.000 0.447 165 T N 1.045 115.560 114.554 -0.066 0.000 2.867 165 T HA -0.079 4.271 4.350 -0.000 0.000 0.268 165 T C 0.883 175.544 174.700 -0.065 0.000 1.057 165 T CA 1.351 63.414 62.100 -0.061 0.000 1.136 165 T CB -0.189 68.666 68.868 -0.020 0.000 0.874 165 T HN 0.353 nan 8.240 nan 0.000 0.466 166 D N 1.094 121.462 120.400 -0.054 0.000 2.149 166 D HA -0.033 4.607 4.640 -0.000 0.000 0.198 166 D C 1.123 177.389 176.300 -0.056 0.000 0.990 166 D CA 1.033 55.007 54.000 -0.043 0.000 0.839 166 D CB -0.075 40.706 40.800 -0.032 0.000 0.948 166 D HN 0.366 nan 8.370 nan 0.000 0.460 167 K N 1.744 122.090 120.400 -0.090 0.000 2.249 167 K HA 0.191 4.511 4.320 -0.000 0.000 0.280 167 K C -2.344 174.169 176.600 -0.145 0.000 1.033 167 K CA -1.417 54.810 56.287 -0.100 0.000 0.946 167 K CB 1.178 33.611 32.500 -0.110 0.000 1.005 167 K HN -0.088 nan 8.250 nan 0.000 0.469 168 P HA 0.064 nan 4.420 nan 0.000 0.276 168 P C 0.084 177.343 177.300 -0.068 0.000 1.244 168 P CA -0.234 62.839 63.100 -0.044 0.000 0.801 168 P CB 0.489 32.207 31.700 0.031 0.000 1.006 169 F N 0.361 120.322 119.950 0.018 0.000 2.293 169 F HA -0.174 4.353 4.527 -0.000 0.000 0.300 169 F C 2.133 177.949 175.800 0.026 0.000 1.086 169 F CA 1.080 59.090 58.000 0.017 0.000 1.375 169 F CB -0.267 38.741 39.000 0.013 0.000 1.045 169 F HN 0.045 nan 8.300 nan 0.000 0.516 170 V N -1.544 118.491 119.914 0.203 0.000 0.449 170 V HA -0.422 3.698 4.120 -0.000 0.000 0.092 170 V C 0.217 176.387 176.094 0.128 0.000 2.531 170 V CA 2.272 64.649 62.300 0.129 0.000 3.708 170 V CB -1.583 30.293 31.823 0.089 0.000 0.981 170 V HN 0.499 nan 8.190 nan 0.000 1.031 171 K N -0.769 119.721 120.400 0.151 0.000 2.508 171 K HA 0.895 5.215 4.320 -0.000 0.000 0.260 171 K C 0.555 177.228 176.600 0.121 0.000 0.949 171 K CA -0.187 56.172 56.287 0.120 0.000 0.834 171 K CB 2.312 34.869 32.500 0.095 0.000 1.365 171 K HN 0.383 nan 8.250 nan 0.000 0.437 172 A N 1.750 124.644 122.820 0.124 0.000 1.978 172 A HA -0.095 4.225 4.320 -0.000 0.000 0.220 172 A C 1.994 179.643 177.584 0.107 0.000 1.170 172 A CA 2.134 54.283 52.037 0.187 0.000 0.636 172 A CB -1.384 17.775 19.000 0.265 0.000 0.810 172 A HN 0.962 nan 8.150 nan 0.000 0.448 173 G N 0.395 109.235 108.800 0.065 0.000 2.476 173 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.218 173 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.218 173 G C 1.384 176.292 174.900 0.014 0.000 1.164 173 G CA 1.185 46.281 45.100 -0.006 0.000 0.768 173 G HN 0.585 nan 8.290 nan 0.000 0.560 174 N N 0.521 119.296 118.700 0.126 0.000 2.188 174 N HA -0.053 4.687 4.740 -0.000 0.000 0.184 174 N C 2.086 177.630 175.510 0.058 0.000 1.018 174 N CA 0.726 53.908 53.050 0.221 0.000 0.858 174 N CB -0.245 38.430 38.487 0.314 0.000 0.989 174 N HN 0.141 nan 8.380 nan 0.000 0.426 175 K N 0.905 121.154 120.400 -0.250 0.000 2.025 175 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 175 K C 1.960 178.018 176.600 -0.905 0.000 1.049 175 K CA 1.008 56.806 56.287 -0.815 0.000 0.933 175 K CB -0.651 31.271 32.500 -0.963 0.000 0.714 175 K HN 0.371 nan 8.250 nan 0.000 0.438 176 H N 0.333 118.889 119.070 -0.858 0.000 2.289 176 H HA -0.169 4.387 4.556 -0.000 0.000 0.294 176 H C 1.986 177.065 175.328 -0.415 0.000 1.095 176 H CA 2.342 57.999 56.048 -0.651 0.000 1.256 176 H CB -0.056 29.501 29.762 -0.343 0.000 1.359 176 H HN 0.304 nan 8.280 nan 0.000 0.487 177 H N 0.222 119.181 119.070 -0.186 0.000 2.353 177 H HA -0.082 4.474 4.556 -0.000 0.000 0.300 177 H C 2.365 177.590 175.328 -0.171 0.000 1.090 177 H CA 1.483 57.442 56.048 -0.149 0.000 1.327 177 H CB -0.243 29.529 29.762 0.016 0.000 1.383 177 H HN 0.447 nan 8.280 nan 0.000 0.508 178 K N 0.310 120.678 120.400 -0.054 0.000 2.002 178 K HA -0.154 4.166 4.320 -0.000 0.000 0.209 178 K C 2.141 178.658 176.600 -0.137 0.000 1.048 178 K CA 1.371 57.629 56.287 -0.048 0.000 0.930 178 K CB 0.001 32.500 32.500 -0.002 0.000 0.714 178 K HN -0.007 nan 8.250 nan 0.000 0.438 179 M N 1.461 120.870 119.600 -0.317 0.000 2.213 179 M HA -0.127 4.353 4.480 -0.000 0.000 0.263 179 M C 1.920 178.119 176.300 -0.168 0.000 1.062 179 M CA 1.551 56.684 55.300 -0.278 0.000 1.105 179 M CB -0.138 32.184 32.600 -0.462 0.000 1.385 179 M HN 0.066 nan 8.290 nan 0.000 0.417 180 K N -0.681 119.583 120.400 -0.227 0.000 2.280 180 K HA -0.052 4.268 4.320 -0.000 0.000 0.202 180 K C 1.546 178.117 176.600 -0.050 0.000 1.047 180 K CA 1.271 57.461 56.287 -0.162 0.000 0.942 180 K CB 0.011 32.360 32.500 -0.251 0.000 0.739 180 K HN 0.346 nan 8.250 nan 0.000 0.457 181 A N 0.497 123.308 122.820 -0.015 0.000 2.095 181 A HA 0.108 4.428 4.320 -0.000 0.000 0.212 181 A C 0.845 178.510 177.584 0.135 0.000 1.162 181 A CA 0.139 52.216 52.037 0.067 0.000 0.753 181 A CB 0.090 19.138 19.000 0.080 0.000 0.840 181 A HN 0.038 nan 8.150 nan 0.000 0.468 182 R N -1.074 119.475 120.500 0.083 0.000 2.603 182 R HA 0.486 4.826 4.340 -0.000 0.000 0.225 182 R C 0.507 176.863 176.300 0.093 0.000 1.300 182 R CA -0.309 55.868 56.100 0.129 0.000 1.075 182 R CB -0.696 29.649 30.300 0.075 0.000 1.663 182 R HN 0.109 nan 8.270 nan 0.000 0.546 183 G N 0.577 109.439 108.800 0.103 0.000 3.964 183 G HA2 0.358 4.318 3.960 -0.000 0.000 0.289 183 G HA3 0.358 4.318 3.960 -0.000 0.000 0.289 183 G C -0.907 174.048 174.900 0.092 0.000 1.176 183 G CA -0.064 45.085 45.100 0.082 0.000 1.553 183 G HN 0.291 nan 8.290 nan 0.000 0.588 184 T N 0.105 114.702 114.554 0.072 0.000 3.071 184 T HA 0.337 4.687 4.350 -0.000 0.000 0.311 184 T C -0.557 174.194 174.700 0.085 0.000 1.042 184 T CA -0.889 61.271 62.100 0.100 0.000 1.028 184 T CB 2.420 71.342 68.868 0.090 0.000 1.068 184 T HN 0.303 nan 8.240 nan 0.000 0.451 185 K N 2.082 122.540 120.400 0.096 0.000 2.322 185 K HA 0.514 4.834 4.320 -0.000 0.000 0.283 185 K C -1.391 175.313 176.600 0.173 0.000 1.042 185 K CA -0.481 55.816 56.287 0.016 0.000 0.958 185 K CB 0.537 32.976 32.500 -0.101 0.000 0.984 185 K HN 0.722 nan 8.250 nan 0.000 0.473 186 W N 6.369 127.630 121.300 -0.065 0.000 3.213 186 W HA 0.444 5.104 4.660 -0.000 0.000 0.318 186 W C -2.311 174.183 176.519 -0.042 0.000 1.248 186 W CA -1.440 55.877 57.345 -0.047 0.000 1.187 186 W CB 1.103 30.526 29.460 -0.062 0.000 1.403 186 W HN 0.639 nan 8.180 nan 0.000 0.556 187 P HA 0.285 nan 4.420 nan 0.000 0.286 187 P C -1.167 175.769 177.300 -0.608 0.000 1.293 187 P CA -0.138 62.086 63.100 -1.460 0.000 0.770 187 P CB 0.774 31.619 31.700 -1.425 0.000 1.206 188 N N -0.490 117.907 118.700 -0.504 0.000 2.446 188 N HA 0.279 5.019 4.740 -0.000 0.000 0.265 188 N C -0.781 174.621 175.510 -0.180 0.000 0.975 188 N CA -0.371 52.547 53.050 -0.219 0.000 0.928 188 N CB 1.642 40.067 38.487 -0.103 0.000 1.160 188 N HN 0.090 nan 8.380 nan 0.000 0.495 189 V N 3.118 122.949 119.914 -0.139 0.000 2.439 189 V HA 0.299 4.418 4.120 -0.000 0.000 0.282 189 V C 0.732 176.761 176.094 -0.107 0.000 1.039 189 V CA -0.682 61.547 62.300 -0.117 0.000 0.913 189 V CB 0.890 32.652 31.823 -0.102 0.000 0.983 189 V HN 0.472 nan 8.190 nan 0.000 0.460 190 R N 3.010 123.457 120.500 -0.088 0.000 2.590 190 R HA 0.279 4.619 4.340 -0.000 0.000 0.274 190 R C 1.588 177.808 176.300 -0.134 0.000 1.061 190 R CA 0.596 56.647 56.100 -0.081 0.000 1.081 190 R CB 0.346 30.627 30.300 -0.032 0.000 0.984 190 R HN 0.900 nan 8.270 nan 0.000 0.448 191 G N 1.135 109.786 108.800 -0.248 0.000 2.440 191 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 191 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 191 G C 1.129 175.991 174.900 -0.063 0.000 1.154 191 G CA 0.424 45.218 45.100 -0.510 0.000 0.767 191 G HN 0.415 nan 8.290 nan 0.000 0.552 192 V N 1.002 120.965 119.914 0.083 0.000 3.140 192 V HA 0.026 4.146 4.120 -0.000 0.000 0.269 192 V C 2.675 178.788 176.094 0.031 0.000 1.149 192 V CA 1.620 63.974 62.300 0.089 0.000 1.162 192 V CB -0.182 31.669 31.823 0.047 0.000 0.756 192 V HN 0.488 nan 8.190 nan 0.000 0.523 193 A N -1.482 121.339 122.820 0.001 0.000 2.390 193 A HA 0.443 4.763 4.320 -0.000 0.000 0.232 193 A C 0.970 178.550 177.584 -0.007 0.000 1.233 193 A CA -0.094 51.939 52.037 -0.007 0.000 0.907 193 A CB 0.045 19.030 19.000 -0.024 0.000 0.967 193 A HN 0.468 nan 8.150 nan 0.000 0.512 194 M N -0.132 119.467 119.600 -0.002 0.000 2.513 194 M HA 0.329 4.809 4.480 -0.000 0.000 0.291 194 M C -0.426 175.892 176.300 0.031 0.000 1.190 194 M CA -0.852 54.453 55.300 0.008 0.000 0.960 194 M CB 0.257 32.860 32.600 0.004 0.000 1.517 194 M HN 0.032 nan 8.290 nan 0.000 0.499 195 N N 0.320 119.038 118.700 0.029 0.000 2.467 195 N HA 0.233 4.973 4.740 -0.000 0.000 0.262 195 N C 0.577 176.111 175.510 0.041 0.000 1.234 195 N CA 0.039 53.107 53.050 0.028 0.000 0.952 195 N CB 1.270 39.768 38.487 0.019 0.000 1.158 195 N HN 0.775 nan 8.380 nan 0.000 0.463 196 A N 1.301 124.141 122.820 0.033 0.000 1.978 196 A HA -0.132 4.188 4.320 -0.000 0.000 0.220 196 A C 2.079 179.675 177.584 0.021 0.000 1.170 196 A CA 1.329 53.385 52.037 0.031 0.000 0.636 196 A CB -0.610 18.401 19.000 0.019 0.000 0.810 196 A HN 0.499 nan 8.150 nan 0.000 0.448 197 V N 0.204 120.128 119.914 0.017 0.000 2.490 197 V HA -0.189 3.931 4.120 -0.000 0.000 0.250 197 V C 1.535 177.637 176.094 0.012 0.000 1.061 197 V CA 2.642 64.948 62.300 0.009 0.000 1.064 197 V CB -0.500 31.328 31.823 0.008 0.000 0.670 197 V HN 0.571 nan 8.190 nan 0.000 0.461 198 D N -1.851 118.568 120.400 0.032 0.000 2.333 198 D HA 0.140 4.780 4.640 -0.000 0.000 0.208 198 D C 0.433 176.793 176.300 0.100 0.000 0.984 198 D CA 0.587 54.617 54.000 0.049 0.000 0.873 198 D CB 0.325 41.154 40.800 0.048 0.000 0.935 198 D HN 0.683 nan 8.370 nan 0.000 0.521 199 H N -2.103 116.943 119.070 -0.041 0.000 3.068 199 H HA 0.192 4.748 4.556 -0.000 0.000 0.342 199 H C -2.233 173.051 175.328 -0.073 0.000 1.284 199 H CA -0.934 55.066 56.048 -0.079 0.000 1.181 199 H CB 1.987 31.704 29.762 -0.076 0.000 1.898 199 H HN -0.344 nan 8.280 nan 0.000 0.540 200 P HA -0.066 nan 4.420 nan 0.000 0.219 200 P C 0.588 177.942 177.300 0.090 0.000 1.146 200 P CA 1.418 64.338 63.100 -0.300 0.000 0.808 200 P CB 0.152 31.529 31.700 -0.538 0.000 0.779 201 F N -1.709 118.321 119.950 0.134 0.000 2.749 201 F HA 0.229 4.756 4.527 -0.000 0.000 0.300 201 F C 1.729 177.570 175.800 0.068 0.000 1.103 201 F CA -0.809 57.272 58.000 0.135 0.000 1.342 201 F CB -0.025 39.104 39.000 0.216 0.000 1.098 201 F HN -0.133 nan 8.300 nan 0.000 0.586 202 G N 0.583 109.548 108.800 0.275 0.000 2.606 202 G HA2 0.433 4.393 3.960 -0.000 0.000 0.252 202 G HA3 0.433 4.393 3.960 -0.000 0.000 0.252 202 G C 0.306 175.242 174.900 0.059 0.000 1.206 202 G CA 0.510 45.691 45.100 0.135 0.000 0.861 202 G HN 0.481 nan 8.290 nan 0.000 0.561 203 G N -1.093 107.726 108.800 0.032 0.000 2.428 203 G HA2 0.549 4.509 3.960 -0.000 0.000 0.202 203 G HA3 0.549 4.509 3.960 -0.000 0.000 0.202 203 G C 0.651 175.553 174.900 0.004 0.000 1.247 203 G CA 0.501 45.610 45.100 0.014 0.000 1.020 203 G HN 2.891 nan 8.290 nan 0.000 0.529 204 G N -2.002 106.806 108.800 0.013 0.000 2.855 204 G HA2 0.406 4.366 3.960 -0.000 0.000 0.352 204 G HA3 0.406 4.366 3.960 -0.000 0.000 0.352 204 G C 1.240 176.178 174.900 0.063 0.000 1.415 204 G CA 1.000 46.131 45.100 0.052 0.000 0.871 204 G HN 2.444 nan 8.290 nan 0.000 0.543 205 G N -0.630 108.222 108.800 0.087 0.000 3.020 205 G HA2 0.535 4.495 3.960 -0.000 0.000 0.217 205 G HA3 0.535 4.495 3.960 -0.000 0.000 0.217 205 G C 0.632 175.570 174.900 0.063 0.000 1.144 205 G CA 1.168 46.303 45.100 0.059 0.000 0.760 205 G HN 1.261 nan 8.290 nan 0.000 0.548 206 R N -0.721 119.844 120.500 0.108 0.000 2.739 206 R HA 0.472 4.812 4.340 -0.000 0.000 0.271 206 R C -1.508 174.906 176.300 0.190 0.000 1.010 206 R CA -0.834 55.331 56.100 0.108 0.000 0.897 206 R CB 0.826 31.165 30.300 0.066 0.000 1.236 206 R HN -0.016 nan 8.270 nan 0.000 0.466 207 Q N 1.688 121.566 119.800 0.130 0.000 2.295 207 Q HA 0.266 4.606 4.340 -0.000 0.000 0.259 207 Q C -1.122 174.986 176.000 0.180 0.000 0.976 207 Q CA -0.057 55.812 55.803 0.110 0.000 0.923 207 Q CB 0.792 29.560 28.738 0.050 0.000 1.185 207 Q HN 0.799 nan 8.270 nan 0.000 0.410 208 H N -0.194 118.855 119.070 -0.035 0.000 3.057 208 H HA 0.341 4.897 4.556 -0.000 0.000 0.308 208 H C -3.100 172.161 175.328 -0.112 0.000 1.276 208 H CA -1.827 54.173 56.048 -0.080 0.000 1.325 208 H CB 0.505 30.229 29.762 -0.064 0.000 1.963 208 H HN 0.298 nan 8.280 nan 0.000 0.524 209 P HA 0.100 nan 4.420 nan 0.000 0.272 209 P C 0.808 177.904 177.300 -0.339 0.000 1.223 209 P CA 0.334 63.121 63.100 -0.522 0.000 0.784 209 P CB 1.418 32.499 31.700 -1.031 0.000 0.923 210 G N 2.626 111.326 108.800 -0.166 0.000 2.404 210 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.215 210 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.215 210 G C 0.640 175.534 174.900 -0.011 0.000 1.174 210 G CA 0.722 45.774 45.100 -0.079 0.000 0.780 210 G HN 0.489 nan 8.290 nan 0.000 0.537 211 K N -0.189 120.220 120.400 0.016 0.000 2.296 211 K HA 0.407 4.727 4.320 -0.000 0.000 0.243 211 K C -2.585 174.013 176.600 -0.004 0.000 1.082 211 K CA -1.770 54.535 56.287 0.030 0.000 0.929 211 K CB 0.910 33.450 32.500 0.066 0.000 1.353 211 K HN -0.090 nan 8.250 nan 0.000 0.536 212 P HA 0.131 nan 4.420 nan 0.000 0.277 212 P C -0.604 176.724 177.300 0.047 0.000 1.240 212 P CA -0.167 62.937 63.100 0.006 0.000 0.798 212 P CB 0.924 32.637 31.700 0.022 0.000 0.979 213 K N 0.141 120.556 120.400 0.024 0.000 2.217 213 K HA 0.043 4.363 4.320 -0.000 0.000 0.202 213 K C 0.662 177.356 176.600 0.156 0.000 1.051 213 K CA 0.711 57.079 56.287 0.136 0.000 0.952 213 K CB -0.140 32.404 32.500 0.073 0.000 0.736 213 K HN 0.356 nan 8.250 nan 0.000 0.453 214 S N 1.896 117.649 115.700 0.089 0.000 2.429 214 S HA 0.084 4.554 4.470 -0.000 0.000 0.292 214 S C -0.162 174.479 174.600 0.067 0.000 1.183 214 S CA -0.329 57.914 58.200 0.071 0.000 1.088 214 S CB -0.045 63.182 63.200 0.047 0.000 1.018 214 S HN 0.114 nan 8.310 nan 0.000 0.511 215 I N 3.343 123.953 120.570 0.066 0.000 2.428 215 I HA 0.336 4.506 4.170 -0.000 0.000 0.296 215 I C 0.496 176.629 176.117 0.027 0.000 0.985 215 I CA -0.134 61.193 61.300 0.045 0.000 1.260 215 I CB 1.599 39.619 38.000 0.034 0.000 1.389 215 I HN 0.510 nan 8.210 nan 0.000 0.484 216 S N 6.028 121.739 115.700 0.018 0.000 2.560 216 S HA 0.124 4.594 4.470 -0.000 0.000 0.284 216 S C 1.425 176.029 174.600 0.006 0.000 1.327 216 S CA -0.115 58.093 58.200 0.012 0.000 1.055 216 S CB 0.495 63.700 63.200 0.008 0.000 0.868 216 S HN 0.708 nan 8.310 nan 0.000 0.506 217 R N 2.603 123.107 120.500 0.007 0.000 2.127 217 R HA -0.058 4.282 4.340 -0.000 0.000 0.238 217 R C 1.098 177.398 176.300 -0.001 0.000 1.134 217 R CA 1.306 57.408 56.100 0.004 0.000 0.975 217 R CB -0.823 29.481 30.300 0.006 0.000 0.865 217 R HN 0.691 nan 8.270 nan 0.000 0.447 218 N N 0.692 119.391 118.700 -0.001 0.000 2.571 218 N HA -0.029 4.711 4.740 -0.000 0.000 0.189 218 N C 0.219 175.724 175.510 -0.010 0.000 1.154 218 N CA 0.380 53.427 53.050 -0.005 0.000 0.907 218 N CB -0.072 38.413 38.487 -0.003 0.000 0.977 218 N HN 0.119 nan 8.380 nan 0.000 0.449 219 A N 2.593 125.406 122.820 -0.011 0.000 2.498 219 A HA 0.209 4.529 4.320 -0.000 0.000 0.239 219 A C -1.827 175.741 177.584 -0.027 0.000 1.068 219 A CA -0.730 51.295 52.037 -0.020 0.000 0.766 219 A CB -0.121 18.865 19.000 -0.023 0.000 1.003 219 A HN 0.056 nan 8.150 nan 0.000 0.497 220 P HA 0.296 nan 4.420 nan 0.000 0.276 220 P C -2.814 174.457 177.300 -0.048 0.000 1.244 220 P CA -1.606 61.472 63.100 -0.036 0.000 0.801 220 P CB 0.318 31.997 31.700 -0.035 0.000 1.006 221 P HA 0.049 nan 4.420 nan 0.000 0.268 221 P C 0.831 178.089 177.300 -0.070 0.000 1.205 221 P CA 0.899 63.964 63.100 -0.058 0.000 0.771 221 P CB 0.222 31.891 31.700 -0.052 0.000 0.858 222 G N 3.087 111.833 108.800 -0.091 0.000 2.259 222 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 222 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 222 G C 1.070 175.879 174.900 -0.151 0.000 1.001 222 G CA 0.252 45.287 45.100 -0.109 0.000 0.627 222 G HN 0.631 nan 8.290 nan 0.000 0.501 223 R N 0.672 121.093 120.500 -0.132 0.000 2.419 223 R HA 0.280 4.620 4.340 -0.000 0.000 0.235 223 R C 0.885 177.098 176.300 -0.146 0.000 0.899 223 R CA 0.308 56.319 56.100 -0.147 0.000 1.048 223 R CB 0.135 30.379 30.300 -0.093 0.000 1.182 223 R HN 0.146 nan 8.270 nan 0.000 0.544 224 K N 2.358 122.688 120.400 -0.115 0.000 2.150 224 K HA 0.135 4.455 4.320 -0.000 0.000 0.261 224 K C -0.844 175.694 176.600 -0.103 0.000 1.127 224 K CA -0.230 56.006 56.287 -0.085 0.000 0.989 224 K CB 0.476 32.945 32.500 -0.051 0.000 1.475 224 K HN 0.082 nan 8.250 nan 0.000 0.391 225 V N -0.447 119.377 119.914 -0.151 0.000 3.130 225 V HA 0.891 5.011 4.120 -0.000 0.000 0.310 225 V C 0.344 176.396 176.094 -0.070 0.000 1.158 225 V CA 0.029 62.230 62.300 -0.165 0.000 1.029 225 V CB 1.124 32.723 31.823 -0.372 0.000 1.057 225 V HN 0.807 nan 8.190 nan 0.000 0.436 226 G N 1.555 110.388 108.800 0.054 0.000 2.496 226 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.243 226 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.243 226 G C -0.730 174.268 174.900 0.162 0.000 1.176 226 G CA 0.277 45.542 45.100 0.274 0.000 0.940 226 G HN 1.131 nan 8.290 nan 0.000 0.573 227 D N 1.694 122.189 120.400 0.159 0.000 2.393 227 D HA 0.427 5.067 4.640 -0.000 0.000 0.232 227 D C 0.688 177.031 176.300 0.072 0.000 1.192 227 D CA 0.084 54.143 54.000 0.098 0.000 0.882 227 D CB 0.343 41.194 40.800 0.085 0.000 1.038 227 D HN 0.509 nan 8.370 nan 0.000 0.499 228 I N 1.518 122.120 120.570 0.054 0.000 2.505 228 I HA 0.038 4.208 4.170 -0.000 0.000 0.287 228 I C 1.229 177.365 176.117 0.031 0.000 1.104 228 I CA -0.251 61.071 61.300 0.036 0.000 1.387 228 I CB 0.490 38.505 38.000 0.025 0.000 1.404 228 I HN 0.427 nan 8.210 nan 0.000 0.528 229 A N 4.580 127.416 122.820 0.027 0.000 2.715 229 A HA -0.210 4.110 4.320 -0.000 0.000 0.301 229 A C 0.882 178.481 177.584 0.025 0.000 1.515 229 A CA 0.846 52.897 52.037 0.023 0.000 0.816 229 A CB -2.164 16.846 19.000 0.018 0.000 1.004 229 A HN 0.913 nan 8.150 nan 0.000 0.483 230 S N -0.981 114.737 115.700 0.030 0.000 2.525 230 S HA 0.309 4.779 4.470 -0.000 0.000 0.285 230 S C 0.849 175.463 174.600 0.024 0.000 1.283 230 S CA 0.279 58.496 58.200 0.029 0.000 1.072 230 S CB 0.983 64.204 63.200 0.035 0.000 0.867 230 S HN 0.518 nan 8.310 nan 0.000 0.492 231 K N 2.122 122.535 120.400 0.021 0.000 2.366 231 K HA 0.015 4.335 4.320 -0.000 0.000 0.198 231 K C 0.807 177.417 176.600 0.017 0.000 1.044 231 K CA 0.725 57.022 56.287 0.017 0.000 0.973 231 K CB -0.132 32.377 32.500 0.015 0.000 0.767 231 K HN 0.894 nan 8.250 nan 0.000 0.475 232 R N -1.109 119.403 120.500 0.019 0.000 2.765 232 R HA 0.196 4.536 4.340 -0.000 0.000 0.277 232 R C -1.221 175.091 176.300 0.021 0.000 1.028 232 R CA -0.873 55.238 56.100 0.018 0.000 0.860 232 R CB 0.729 31.038 30.300 0.015 0.000 1.270 232 R HN -0.041 nan 8.270 nan 0.000 0.484 233 T N -1.789 112.777 114.554 0.019 0.000 2.864 233 T HA 0.854 5.204 4.350 -0.000 0.000 0.289 233 T C 0.546 175.257 174.700 0.017 0.000 1.082 233 T CA -0.319 61.794 62.100 0.021 0.000 1.009 233 T CB 1.422 70.303 68.868 0.022 0.000 1.234 233 T HN 1.735 nan 8.240 nan 0.000 0.526 234 G N 0.561 109.372 108.800 0.018 0.000 2.828 234 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.463 234 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.463 234 G C 0.162 175.072 174.900 0.015 0.000 1.394 234 G CA 0.087 45.196 45.100 0.015 0.000 0.862 234 G HN 0.927 nan 8.290 nan 0.000 0.540 235 R N 0.238 120.747 120.500 0.014 0.000 2.084 235 R HA 0.314 4.654 4.340 -0.000 0.000 0.209 235 R C 1.961 178.268 176.300 0.011 0.000 1.173 235 R CA 0.467 56.575 56.100 0.014 0.000 1.053 235 R CB -0.467 29.841 30.300 0.014 0.000 0.948 235 R HN 0.916 nan 8.270 nan 0.000 0.460 236 G N 0.294 109.100 108.800 0.010 0.000 2.653 236 G HA2 0.398 4.358 3.960 -0.000 0.000 0.265 236 G HA3 0.398 4.358 3.960 -0.000 0.000 0.265 236 G C 0.174 175.079 174.900 0.008 0.000 1.237 236 G CA 0.234 45.339 45.100 0.008 0.000 0.946 236 G HN 0.492 nan 8.290 nan 0.000 0.522 237 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 0.006 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925