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 3cc4_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 -0.012 0.000 0.502 2 R N 0.049 120.542 120.500 -0.011 0.000 2.720 2 R HA 0.561 4.901 4.340 -0.000 0.000 0.272 2 R C 0.119 176.407 176.300 -0.020 0.000 0.991 2 R CA -0.921 55.173 56.100 -0.009 0.000 1.010 2 R CB 1.170 31.471 30.300 0.002 0.000 1.141 2 R HN 0.370 nan 8.270 nan 0.000 0.494 3 R N 2.319 122.806 120.500 -0.021 0.000 2.590 3 R HA 0.096 4.436 4.340 -0.000 0.000 0.274 3 R C 0.656 176.938 176.300 -0.029 0.000 1.061 3 R CA -0.035 56.044 56.100 -0.036 0.000 1.081 3 R CB -0.134 30.144 30.300 -0.037 0.000 0.984 3 R HN 0.594 nan 8.270 nan 0.000 0.448 4 I N -1.069 119.470 120.570 -0.051 0.000 3.079 4 I HA -0.015 4.155 4.170 -0.000 0.000 0.295 4 I C 1.579 177.687 176.117 -0.016 0.000 1.094 4 I CA -0.493 60.791 61.300 -0.026 0.000 1.295 4 I CB 0.524 38.471 38.000 -0.087 0.000 1.443 4 I HN 0.561 nan 8.210 nan 0.000 0.607 5 Q N 1.986 121.805 119.800 0.031 0.000 2.135 5 Q HA -0.129 4.211 4.340 -0.000 0.000 0.204 5 Q C 1.938 177.891 176.000 -0.079 0.000 0.981 5 Q CA 2.058 57.878 55.803 0.028 0.000 0.856 5 Q CB -0.343 28.452 28.738 0.095 0.000 0.902 5 Q HN 1.053 nan 8.270 nan 0.000 0.425 6 G N -0.118 108.642 108.800 -0.067 0.000 2.471 6 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.219 6 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.219 6 G C 1.101 175.904 174.900 -0.162 0.000 1.125 6 G CA 0.394 45.429 45.100 -0.108 0.000 0.775 6 G HN 0.383 nan 8.290 nan 0.000 0.548 7 Q N -0.707 119.004 119.800 -0.148 0.000 2.302 7 Q HA 0.101 4.441 4.340 -0.000 0.000 0.202 7 Q C 2.709 178.592 176.000 -0.195 0.000 0.936 7 Q CA 0.260 55.977 55.803 -0.143 0.000 0.886 7 Q CB 0.112 28.790 28.738 -0.100 0.000 0.986 7 Q HN 0.205 nan 8.270 nan 0.000 0.487 8 R N 0.496 120.845 120.500 -0.251 0.000 2.115 8 R HA 0.013 4.353 4.340 -0.000 0.000 0.226 8 R C 2.011 177.865 176.300 -0.745 0.000 1.100 8 R CA 0.917 56.822 56.100 -0.325 0.000 0.980 8 R CB -0.029 30.173 30.300 -0.163 0.000 0.875 8 R HN 0.109 nan 8.270 nan 0.000 0.445 9 R N -0.871 119.044 120.500 -0.976 0.000 2.080 9 R HA -0.107 4.233 4.340 -0.000 0.000 0.236 9 R C 2.214 178.243 176.300 -0.452 0.000 1.137 9 R CA 1.694 57.170 56.100 -1.039 0.000 0.943 9 R CB -0.778 29.203 30.300 -0.531 0.000 0.846 9 R HN 0.393 nan 8.270 nan 0.000 0.431 10 G N 0.656 109.290 108.800 -0.276 0.000 2.462 10 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.220 10 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.220 10 G C 1.311 176.151 174.900 -0.099 0.000 1.121 10 G CA 0.448 45.462 45.100 -0.143 0.000 0.758 10 G HN 0.310 nan 8.290 nan 0.000 0.559 11 R N -0.013 120.418 120.500 -0.115 0.000 2.241 11 R HA 0.053 4.393 4.340 -0.000 0.000 0.224 11 R C 1.866 178.163 176.300 -0.004 0.000 1.101 11 R CA 0.488 56.559 56.100 -0.048 0.000 0.995 11 R CB -0.267 30.012 30.300 -0.035 0.000 0.870 11 R HN 0.396 nan 8.270 nan 0.000 0.463 12 G N 1.974 110.777 108.800 0.005 0.000 2.273 12 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.280 12 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.280 12 G C 0.296 175.265 174.900 0.114 0.000 1.047 12 G CA 0.563 45.703 45.100 0.066 0.000 0.869 12 G HN 0.472 nan 8.290 nan 0.000 0.502 13 T N -2.857 111.812 114.554 0.191 0.000 2.766 13 T HA 0.586 4.936 4.350 -0.000 0.000 0.295 13 T C 1.643 176.429 174.700 0.143 0.000 1.024 13 T CA 0.701 62.902 62.100 0.168 0.000 1.018 13 T CB 1.556 70.542 68.868 0.196 0.000 1.002 13 T HN 0.689 nan 8.240 nan 0.000 0.532 14 S N 0.505 116.239 115.700 0.057 0.000 2.368 14 S HA -0.203 4.267 4.470 -0.000 0.000 0.226 14 S C 2.102 176.679 174.600 -0.038 0.000 1.044 14 S CA 2.294 60.498 58.200 0.006 0.000 1.062 14 S CB -1.443 61.746 63.200 -0.019 0.000 0.931 14 S HN 0.867 nan 8.310 nan 0.000 0.440 15 T N 0.632 115.106 114.554 -0.133 0.000 2.778 15 T HA -0.087 4.263 4.350 -0.000 0.000 0.269 15 T C 1.173 175.610 174.700 -0.440 0.000 1.050 15 T CA 1.657 63.542 62.100 -0.358 0.000 1.137 15 T CB -0.422 68.073 68.868 -0.622 0.000 0.860 15 T HN 0.547 nan 8.240 nan 0.000 0.468 16 F N 0.213 120.173 119.950 0.017 0.000 2.746 16 F HA 0.316 4.843 4.527 -0.000 0.000 0.297 16 F C 1.445 177.257 175.800 0.019 0.000 1.113 16 F CA -0.442 57.570 58.000 0.021 0.000 1.367 16 F CB 0.091 39.101 39.000 0.017 0.000 1.111 16 F HN -0.220 nan 8.300 nan 0.000 0.590 17 R N 0.967 121.554 120.500 0.145 0.000 2.582 17 R HA 0.547 4.887 4.340 -0.000 0.000 0.271 17 R C 0.057 176.383 176.300 0.044 0.000 1.078 17 R CA -0.328 55.824 56.100 0.087 0.000 1.127 17 R CB 0.699 31.032 30.300 0.055 0.000 1.038 17 R HN 0.071 nan 8.270 nan 0.000 0.500 18 A N 3.291 126.126 122.820 0.024 0.000 2.354 18 A HA 0.297 4.617 4.320 -0.000 0.000 0.269 18 A C -1.935 175.543 177.584 -0.176 0.000 1.109 18 A CA -1.448 50.569 52.037 -0.034 0.000 0.800 18 A CB 0.234 19.259 19.000 0.042 0.000 1.045 18 A HN 0.532 nan 8.150 nan 0.000 0.489 19 P HA 0.085 nan 4.420 nan 0.000 0.231 19 P C 0.484 177.355 177.300 -0.716 0.000 1.756 19 P CA 0.071 62.973 63.100 -0.329 0.000 0.990 19 P CB -0.009 31.520 31.700 -0.285 0.000 1.973 20 S N 1.263 116.660 115.700 -0.506 0.000 2.407 20 S HA -0.196 4.274 4.470 -0.000 0.000 0.235 20 S C 1.746 176.212 174.600 -0.223 0.000 1.036 20 S CA 1.500 59.435 58.200 -0.441 0.000 1.013 20 S CB -0.996 62.136 63.200 -0.114 0.000 0.820 20 S HN 0.643 nan 8.310 nan 0.000 0.476 21 H N 0.590 119.548 119.070 -0.187 0.000 2.561 21 H HA 0.161 4.717 4.556 -0.000 0.000 0.278 21 H C 1.407 176.700 175.328 -0.058 0.000 1.014 21 H CA 0.716 56.712 56.048 -0.087 0.000 1.211 21 H CB -0.261 29.462 29.762 -0.066 0.000 1.365 21 H HN 0.348 nan 8.280 nan 0.000 0.594 22 R N -0.240 119.925 120.500 -0.559 0.000 2.397 22 R HA 0.182 4.522 4.340 -0.000 0.000 0.241 22 R C -0.263 176.045 176.300 0.013 0.000 0.914 22 R CA -0.236 55.671 56.100 -0.322 0.000 1.071 22 R CB 0.556 30.607 30.300 -0.414 0.000 1.116 22 R HN 0.307 nan 8.270 nan 0.000 0.524 23 Y N 0.809 121.046 120.300 -0.105 0.000 2.299 23 Y HA 0.106 4.656 4.550 -0.000 0.000 0.326 23 Y C 1.449 177.323 175.900 -0.043 0.000 1.164 23 Y CA -0.700 57.361 58.100 -0.064 0.000 1.234 23 Y CB 1.456 39.887 38.460 -0.049 0.000 1.219 23 Y HN -0.167 nan 8.280 nan 0.000 0.497 24 K N 2.194 122.654 120.400 0.100 0.000 1.991 24 K HA 0.172 4.492 4.320 -0.000 0.000 0.208 24 K C 0.000 176.618 176.600 0.030 0.000 1.038 24 K CA 0.924 57.235 56.287 0.040 0.000 0.943 24 K CB 0.084 32.584 32.500 -0.001 0.000 0.736 24 K HN 0.649 nan 8.250 nan 0.000 0.440 25 A N 0.940 123.761 122.820 0.001 0.000 2.606 25 A HA 0.269 4.589 4.320 -0.000 0.000 0.293 25 A C -1.885 175.685 177.584 -0.023 0.000 1.082 25 A CA -0.701 51.336 52.037 0.000 0.000 0.685 25 A CB 1.602 20.603 19.000 0.001 0.000 1.284 25 A HN 0.184 nan 8.150 nan 0.000 0.408 26 D N 1.640 122.032 120.400 -0.013 0.000 2.468 26 D HA 0.405 5.045 4.640 -0.000 0.000 0.218 26 D C -0.260 176.013 176.300 -0.045 0.000 1.155 26 D CA -0.119 53.862 54.000 -0.030 0.000 0.924 26 D CB -0.184 40.607 40.800 -0.015 0.000 1.029 26 D HN 0.400 nan 8.370 nan 0.000 0.515 27 L N 3.659 124.843 121.223 -0.064 0.000 2.652 27 L HA 0.130 4.470 4.340 -0.000 0.000 0.284 27 L C 0.651 177.452 176.870 -0.114 0.000 1.204 27 L CA 0.429 55.227 54.840 -0.069 0.000 1.105 27 L CB -0.521 41.493 42.059 -0.073 0.000 1.393 27 L HN 0.312 nan 8.230 nan 0.000 0.452 28 E N 0.909 121.051 120.200 -0.097 0.000 2.263 28 E HA 0.410 4.760 4.350 -0.000 0.000 0.264 28 E C -0.613 175.934 176.600 -0.088 0.000 0.923 28 E CA -1.114 55.196 56.400 -0.151 0.000 0.802 28 E CB 1.607 31.250 29.700 -0.094 0.000 1.228 28 E HN 0.350 nan 8.360 nan 0.000 0.417 29 H N 1.300 120.356 119.070 -0.023 0.000 2.707 29 H HA 0.136 4.692 4.556 -0.000 0.000 0.359 29 H C 0.226 175.520 175.328 -0.057 0.000 1.113 29 H CA 0.239 56.273 56.048 -0.024 0.000 1.422 29 H CB 0.494 30.243 29.762 -0.022 0.000 1.443 29 H HN 0.214 nan 8.280 nan 0.000 0.591 30 R N 1.566 122.091 120.500 0.042 0.000 2.694 30 R HA 0.082 4.422 4.340 -0.000 0.000 0.268 30 R C -0.159 176.090 176.300 -0.084 0.000 1.061 30 R CA -0.191 55.841 56.100 -0.114 0.000 1.133 30 R CB 0.563 30.656 30.300 -0.344 0.000 1.020 30 R HN 0.530 nan 8.270 nan 0.000 0.475 31 K N 2.123 122.463 120.400 -0.100 0.000 2.264 31 K HA 0.265 4.585 4.320 -0.000 0.000 0.277 31 K C -0.900 175.650 176.600 -0.083 0.000 1.067 31 K CA -0.433 55.813 56.287 -0.069 0.000 0.900 31 K CB 1.614 34.083 32.500 -0.051 0.000 1.124 31 K HN 0.201 nan 8.250 nan 0.000 0.469 32 V N 2.937 122.811 119.914 -0.066 0.000 2.769 32 V HA 0.138 4.258 4.120 -0.000 0.000 0.312 32 V C 0.593 176.665 176.094 -0.037 0.000 1.058 32 V CA -0.691 61.575 62.300 -0.058 0.000 0.952 32 V CB 1.815 33.605 31.823 -0.056 0.000 1.019 32 V HN 0.708 nan 8.190 nan 0.000 0.445 33 E N 0.992 121.174 120.200 -0.030 0.000 2.042 33 E HA 0.162 4.512 4.350 -0.000 0.000 0.189 33 E C 0.362 176.953 176.600 -0.016 0.000 0.974 33 E CA 0.781 57.169 56.400 -0.021 0.000 0.806 33 E CB 0.317 30.007 29.700 -0.018 0.000 0.769 33 E HN 0.761 nan 8.360 nan 0.000 0.451 34 D N -4.096 116.294 120.400 -0.016 0.000 2.940 34 D HA 0.219 4.859 4.640 -0.000 0.000 0.304 34 D C 0.030 176.324 176.300 -0.010 0.000 1.255 34 D CA 0.415 54.408 54.000 -0.012 0.000 0.734 34 D CB 0.716 41.511 40.800 -0.008 0.000 1.261 34 D HN 0.266 nan 8.370 nan 0.000 0.436 35 G N 1.245 110.041 108.800 -0.007 0.000 2.268 35 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.240 35 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.240 35 G C 0.653 175.551 174.900 -0.002 0.000 1.010 35 G CA 1.245 46.343 45.100 -0.004 0.000 0.618 35 G HN 1.085 nan 8.290 nan 0.000 0.516 36 D N -1.603 118.794 120.400 -0.005 0.000 2.462 36 D HA -0.281 4.359 4.640 -0.000 0.000 0.172 36 D C 1.347 177.653 176.300 0.009 0.000 1.218 36 D CA 2.815 56.814 54.000 -0.001 0.000 1.131 36 D CB -1.714 39.087 40.800 0.001 0.000 1.155 36 D HN 1.819 nan 8.370 nan 0.000 0.443 37 V N -0.733 119.186 119.914 0.010 0.000 2.021 37 V HA 0.196 4.316 4.120 -0.000 0.000 0.239 37 V C 0.398 176.510 176.094 0.030 0.000 1.773 37 V CA 0.199 62.511 62.300 0.019 0.000 1.686 37 V CB -0.946 30.886 31.823 0.014 0.000 1.533 37 V HN 0.285 nan 8.190 nan 0.000 0.481 38 I N 2.220 122.817 120.570 0.045 0.000 2.529 38 I HA 0.847 5.017 4.170 -0.000 0.000 0.284 38 I C 0.059 176.273 176.117 0.163 0.000 1.088 38 I CA -0.338 61.011 61.300 0.081 0.000 1.062 38 I CB 1.309 39.306 38.000 -0.004 0.000 1.218 38 I HN 0.558 nan 8.210 nan 0.000 0.442 39 A N 4.222 127.176 122.820 0.224 0.000 2.566 39 A HA 1.032 5.352 4.320 -0.000 0.000 0.292 39 A C -0.522 177.160 177.584 0.163 0.000 1.112 39 A CA -0.456 51.698 52.037 0.195 0.000 0.707 39 A CB 2.251 21.300 19.000 0.083 0.000 1.302 39 A HN 0.794 nan 8.150 nan 0.000 0.409 40 G N -0.726 108.028 108.800 -0.078 0.000 2.692 40 G HA2 0.599 4.559 3.960 -0.000 0.000 0.291 40 G HA3 0.599 4.559 3.960 -0.000 0.000 0.291 40 G C -1.085 173.649 174.900 -0.277 0.000 1.423 40 G CA -0.325 44.568 45.100 -0.346 0.000 0.843 40 G HN 0.803 nan 8.290 nan 0.000 0.486 41 T N 0.499 114.905 114.554 -0.246 0.000 2.824 41 T HA 0.478 4.828 4.350 -0.000 0.000 0.280 41 T C 0.206 174.799 174.700 -0.178 0.000 0.995 41 T CA -0.370 61.633 62.100 -0.162 0.000 1.009 41 T CB 1.801 70.609 68.868 -0.100 0.000 0.955 41 T HN 0.409 nan 8.240 nan 0.000 0.452 42 V N 4.437 124.273 119.914 -0.131 0.000 2.439 42 V HA 0.061 4.181 4.120 -0.000 0.000 0.271 42 V C 1.214 177.262 176.094 -0.076 0.000 1.040 42 V CA 0.066 62.302 62.300 -0.107 0.000 1.002 42 V CB 0.714 32.492 31.823 -0.075 0.000 1.000 42 V HN 0.849 nan 8.190 nan 0.000 0.477 43 V N 2.890 122.761 119.914 -0.071 0.000 2.492 43 V HA 0.139 4.259 4.120 -0.000 0.000 0.241 43 V C 0.631 176.706 176.094 -0.032 0.000 1.041 43 V CA 1.269 63.541 62.300 -0.047 0.000 1.057 43 V CB 0.054 31.851 31.823 -0.043 0.000 0.711 43 V HN 0.939 nan 8.190 nan 0.000 0.468 44 D N -1.506 118.877 120.400 -0.029 0.000 2.570 44 D HA 0.394 5.034 4.640 -0.000 0.000 0.244 44 D C -1.657 174.634 176.300 -0.014 0.000 1.178 44 D CA -0.388 53.602 54.000 -0.017 0.000 0.881 44 D CB 2.473 43.268 40.800 -0.009 0.000 1.453 44 D HN -0.115 nan 8.370 nan 0.000 0.447 45 I N 2.305 122.871 120.570 -0.007 0.000 2.411 45 I HA 0.288 4.458 4.170 -0.000 0.000 0.284 45 I C 0.261 176.385 176.117 0.011 0.000 1.012 45 I CA -0.360 60.939 61.300 -0.001 0.000 1.119 45 I CB 1.102 39.102 38.000 -0.001 0.000 1.261 45 I HN 0.271 nan 8.210 nan 0.000 0.448 46 E N 3.354 123.562 120.200 0.013 0.000 2.232 46 E HA 0.356 4.706 4.350 -0.000 0.000 0.264 46 E C -0.914 175.718 176.600 0.053 0.000 0.973 46 E CA -0.879 55.541 56.400 0.033 0.000 0.849 46 E CB 2.040 31.752 29.700 0.020 0.000 1.198 46 E HN 0.455 nan 8.360 nan 0.000 0.407 47 H N 0.570 119.628 119.070 -0.020 0.000 2.502 47 H HA 0.164 4.720 4.556 -0.000 0.000 0.327 47 H C -1.249 174.061 175.328 -0.030 0.000 1.099 47 H CA -0.452 55.582 56.048 -0.025 0.000 1.323 47 H CB 0.937 30.686 29.762 -0.022 0.000 1.450 47 H HN 0.243 nan 8.280 nan 0.000 0.502 48 D N 5.246 125.306 120.400 -0.566 0.000 2.373 48 D HA 0.221 4.861 4.640 -0.000 0.000 0.227 48 D C -1.921 174.007 176.300 -0.620 0.000 1.091 48 D CA -2.603 51.132 54.000 -0.441 0.000 0.840 48 D CB 1.779 42.405 40.800 -0.289 0.000 1.060 48 D HN 0.394 nan 8.370 nan 0.000 0.502 49 P HA -0.036 nan 4.420 nan 0.000 0.222 49 P C 0.734 177.889 177.300 -0.241 0.000 1.147 49 P CA 0.792 63.802 63.100 -0.151 0.000 0.790 49 P CB 0.327 32.079 31.700 0.086 0.000 0.780 50 A N -0.001 122.478 122.820 -0.567 0.000 1.970 50 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 50 A C 1.839 179.188 177.584 -0.392 0.000 1.170 50 A CA 1.048 52.578 52.037 -0.845 0.000 0.645 50 A CB -0.446 17.848 19.000 -1.177 0.000 0.816 50 A HN 0.161 nan 8.150 nan 0.000 0.447 51 R N -1.623 118.698 120.500 -0.298 0.000 2.535 51 R HA 0.333 4.673 4.340 -0.000 0.000 0.323 51 R C 0.374 176.597 176.300 -0.128 0.000 0.979 51 R CA 0.510 56.503 56.100 -0.179 0.000 1.120 51 R CB 0.298 30.504 30.300 -0.157 0.000 1.306 51 R HN 0.183 nan 8.270 nan 0.000 0.540 52 S N -0.006 115.602 115.700 -0.153 0.000 3.402 52 S HA -0.237 4.233 4.470 -0.000 0.000 0.329 52 S C 0.098 174.683 174.600 -0.025 0.000 1.194 52 S CA 1.017 59.193 58.200 -0.040 0.000 0.951 52 S CB -0.984 62.242 63.200 0.043 0.000 0.975 52 S HN 0.667 nan 8.310 nan 0.000 0.574 53 A N 0.871 123.626 122.820 -0.109 0.000 2.384 53 A HA 0.868 5.188 4.320 -0.000 0.000 0.312 53 A C -2.693 174.841 177.584 -0.083 0.000 1.113 53 A CA -1.832 50.170 52.037 -0.058 0.000 0.779 53 A CB 1.290 20.256 19.000 -0.057 0.000 1.307 53 A HN 0.147 nan 8.150 nan 0.000 0.436 54 P HA 0.427 nan 4.420 nan 0.000 0.279 54 P C -0.838 176.438 177.300 -0.040 0.000 1.252 54 P CA -0.202 62.886 63.100 -0.019 0.000 0.811 54 P CB 1.593 33.301 31.700 0.013 0.000 1.035 55 V N 0.846 120.737 119.914 -0.037 0.000 2.789 55 V HA 0.704 4.824 4.120 -0.000 0.000 0.311 55 V C -0.936 175.149 176.094 -0.016 0.000 1.073 55 V CA -0.963 61.317 62.300 -0.034 0.000 0.921 55 V CB 1.861 33.651 31.823 -0.056 0.000 1.009 55 V HN 0.776 nan 8.190 nan 0.000 0.426 56 A N 5.013 127.827 122.820 -0.010 0.000 2.292 56 A HA 0.894 5.214 4.320 -0.000 0.000 0.319 56 A C 0.102 177.679 177.584 -0.013 0.000 1.206 56 A CA -0.039 51.991 52.037 -0.012 0.000 0.835 56 A CB 1.160 20.151 19.000 -0.015 0.000 1.164 56 A HN 1.780 nan 8.150 nan 0.000 0.505 57 A N 2.583 125.391 122.820 -0.020 0.000 2.302 57 A HA 0.577 4.897 4.320 -0.000 0.000 0.295 57 A C -0.282 177.264 177.584 -0.063 0.000 1.235 57 A CA -0.221 51.802 52.037 -0.023 0.000 0.876 57 A CB -0.012 18.979 19.000 -0.016 0.000 1.133 57 A HN 0.980 nan 8.150 nan 0.000 0.533 58 V N 2.744 122.603 119.914 -0.092 0.000 2.604 58 V HA 0.407 4.527 4.120 -0.000 0.000 0.305 58 V C 0.021 175.952 176.094 -0.271 0.000 1.043 58 V CA -0.616 61.534 62.300 -0.250 0.000 0.888 58 V CB 1.790 33.357 31.823 -0.427 0.000 0.995 58 V HN 0.965 nan 8.190 nan 0.000 0.429 59 E N 3.183 123.203 120.200 -0.300 0.000 2.114 59 E HA 0.486 4.836 4.350 -0.000 0.000 0.266 59 E C -1.312 175.137 176.600 -0.252 0.000 0.896 59 E CA -0.479 55.821 56.400 -0.167 0.000 0.750 59 E CB 0.878 30.532 29.700 -0.077 0.000 1.121 59 E HN 0.511 nan 8.360 nan 0.000 0.413 60 F N 2.017 121.970 119.950 0.005 0.000 2.378 60 F HA 0.136 4.663 4.527 -0.000 0.000 0.319 60 F C 1.792 177.593 175.800 0.003 0.000 1.155 60 F CA -0.136 57.867 58.000 0.004 0.000 1.157 60 F CB 0.730 39.733 39.000 0.005 0.000 1.252 60 F HN 0.595 nan 8.300 nan 0.000 0.550 61 E N 0.401 120.733 120.200 0.219 0.000 2.130 61 E HA -0.237 4.113 4.350 -0.000 0.000 0.196 61 E C 1.066 177.723 176.600 0.095 0.000 0.998 61 E CA 1.583 58.054 56.400 0.118 0.000 0.806 61 E CB -0.189 29.573 29.700 0.103 0.000 0.738 61 E HN 0.580 nan 8.360 nan 0.000 0.459 62 D N -0.907 119.560 120.400 0.111 0.000 2.325 62 D HA 0.034 4.673 4.640 -0.000 0.000 0.234 62 D C 0.949 177.290 176.300 0.069 0.000 1.122 62 D CA 0.612 54.653 54.000 0.068 0.000 0.850 62 D CB 0.236 41.059 40.800 0.040 0.000 0.921 62 D HN 0.233 nan 8.370 nan 0.000 0.513 63 G N 0.877 109.729 108.800 0.088 0.000 2.147 63 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.244 63 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.244 63 G C -0.706 174.247 174.900 0.089 0.000 1.005 63 G CA -0.042 45.102 45.100 0.073 0.000 0.713 63 G HN 0.427 nan 8.290 nan 0.000 0.515 64 D N -0.447 120.039 120.400 0.143 0.000 2.317 64 D HA 0.533 5.173 4.640 -0.000 0.000 0.234 64 D C 0.474 176.910 176.300 0.226 0.000 1.112 64 D CA -0.452 53.641 54.000 0.156 0.000 0.840 64 D CB 0.814 41.684 40.800 0.117 0.000 1.078 64 D HN 0.245 nan 8.370 nan 0.000 0.486 65 R N 2.836 123.418 120.500 0.137 0.000 2.204 65 R HA 0.429 4.769 4.340 -0.000 0.000 0.341 65 R C -0.863 175.509 176.300 0.119 0.000 1.035 65 R CA -0.311 55.855 56.100 0.109 0.000 0.887 65 R CB 0.154 30.488 30.300 0.057 0.000 1.114 65 R HN 0.371 nan 8.270 nan 0.000 0.473 66 R N 3.738 124.339 120.500 0.168 0.000 2.744 66 R HA 0.453 4.793 4.340 -0.000 0.000 0.279 66 R C -0.773 175.599 176.300 0.120 0.000 0.977 66 R CA -0.952 55.239 56.100 0.151 0.000 0.906 66 R CB 1.890 32.313 30.300 0.204 0.000 1.197 66 R HN 0.390 nan 8.270 nan 0.000 0.463 67 L N 3.260 124.528 121.223 0.075 0.000 2.305 67 L HA 0.485 4.825 4.340 -0.000 0.000 0.281 67 L C -0.094 176.811 176.870 0.059 0.000 1.085 67 L CA -0.367 54.500 54.840 0.046 0.000 0.813 67 L CB 0.884 42.952 42.059 0.016 0.000 1.157 67 L HN 0.476 nan 8.230 nan 0.000 0.436 68 I N 2.835 123.438 120.570 0.055 0.000 2.740 68 I HA 0.250 4.420 4.170 -0.000 0.000 0.303 68 I C -0.512 175.624 176.117 0.032 0.000 1.044 68 I CA -0.990 60.352 61.300 0.070 0.000 1.064 68 I CB 2.264 40.340 38.000 0.127 0.000 1.249 68 I HN 0.357 nan 8.210 nan 0.000 0.433 69 L N 7.014 128.254 121.223 0.028 0.000 2.600 69 L HA 0.323 4.663 4.340 -0.000 0.000 0.278 69 L C 0.150 177.034 176.870 0.023 0.000 1.139 69 L CA -0.003 54.841 54.840 0.006 0.000 0.933 69 L CB -0.454 41.601 42.059 -0.007 0.000 1.266 69 L HN 0.591 nan 8.230 nan 0.000 0.471 70 A N 8.033 130.856 122.820 0.006 0.000 2.491 70 A HA 0.526 4.846 4.320 -0.000 0.000 0.261 70 A C -2.211 175.379 177.584 0.009 0.000 1.101 70 A CA -0.792 51.249 52.037 0.007 0.000 0.772 70 A CB -0.654 18.344 19.000 -0.003 0.000 1.043 70 A HN 0.706 nan 8.150 nan 0.000 0.501 71 P HA 0.285 nan 4.420 nan 0.000 0.282 71 P C -0.218 177.086 177.300 0.008 0.000 1.287 71 P CA -0.707 62.402 63.100 0.015 0.000 0.792 71 P CB 0.572 32.285 31.700 0.021 0.000 1.163 72 E N -0.392 119.812 120.200 0.007 0.000 2.354 72 E HA 0.352 4.702 4.350 -0.000 0.000 0.269 72 E C 0.748 177.350 176.600 0.002 0.000 1.036 72 E CA 0.461 56.863 56.400 0.003 0.000 0.876 72 E CB -0.314 29.387 29.700 0.002 0.000 1.009 72 E HN 0.688 nan 8.360 nan 0.000 0.416 73 G N 2.565 111.365 108.800 -0.001 0.000 2.217 73 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.246 73 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.246 73 G C 0.097 174.995 174.900 -0.004 0.000 0.990 73 G CA 0.077 45.176 45.100 -0.002 0.000 0.627 73 G HN 0.517 nan 8.290 nan 0.000 0.522 74 V N 1.725 121.637 119.914 -0.004 0.000 2.470 74 V HA 0.586 4.706 4.120 -0.000 0.000 0.276 74 V C 1.130 177.217 176.094 -0.012 0.000 1.040 74 V CA 0.751 63.046 62.300 -0.008 0.000 1.008 74 V CB 0.900 32.719 31.823 -0.007 0.000 0.990 74 V HN 0.856 nan 8.190 nan 0.000 0.477 75 G N 3.311 112.102 108.800 -0.016 0.000 2.816 75 G HA2 0.598 4.558 3.960 -0.000 0.000 0.288 75 G HA3 0.598 4.558 3.960 -0.000 0.000 0.288 75 G C -0.808 174.077 174.900 -0.024 0.000 1.334 75 G CA -0.806 44.283 45.100 -0.017 0.000 0.978 75 G HN 0.494 nan 8.290 nan 0.000 0.493 76 V N 0.709 120.610 119.914 -0.023 0.000 2.673 76 V HA 0.421 4.541 4.120 -0.000 0.000 0.303 76 V C 1.653 177.729 176.094 -0.029 0.000 1.046 76 V CA 1.935 64.219 62.300 -0.028 0.000 1.126 76 V CB 0.412 32.221 31.823 -0.023 0.000 0.934 76 V HN 1.980 nan 8.190 nan 0.000 0.487 77 G N 4.033 112.811 108.800 -0.036 0.000 2.308 77 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.221 77 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.221 77 G C -0.069 174.809 174.900 -0.037 0.000 1.032 77 G CA 0.025 45.105 45.100 -0.034 0.000 0.623 77 G HN 0.721 nan 8.290 nan 0.000 0.506 78 D N 1.557 121.935 120.400 -0.036 0.000 2.472 78 D HA 0.434 5.074 4.640 -0.000 0.000 0.237 78 D C 0.430 176.701 176.300 -0.048 0.000 1.141 78 D CA 0.537 54.516 54.000 -0.035 0.000 0.875 78 D CB 0.777 41.559 40.800 -0.029 0.000 1.192 78 D HN 0.500 nan 8.370 nan 0.000 0.450 79 E N 1.853 122.030 120.200 -0.039 0.000 2.156 79 E HA 0.348 4.698 4.350 -0.000 0.000 0.279 79 E C -0.970 175.611 176.600 -0.033 0.000 0.965 79 E CA -0.626 55.747 56.400 -0.045 0.000 0.789 79 E CB 0.609 30.291 29.700 -0.030 0.000 1.098 79 E HN 0.348 nan 8.360 nan 0.000 0.397 80 L N 3.660 124.855 121.223 -0.046 0.000 2.334 80 L HA 0.429 4.769 4.340 -0.000 0.000 0.276 80 L C -0.256 176.636 176.870 0.037 0.000 1.014 80 L CA -0.838 53.996 54.840 -0.009 0.000 0.815 80 L CB 1.805 43.854 42.059 -0.017 0.000 1.268 80 L HN 0.503 nan 8.230 nan 0.000 0.428 81 Q N 1.836 121.670 119.800 0.058 0.000 2.342 81 Q HA 0.636 4.976 4.340 -0.000 0.000 0.267 81 Q C -1.303 174.748 176.000 0.085 0.000 1.038 81 Q CA -0.680 55.172 55.803 0.082 0.000 0.832 81 Q CB 3.323 32.088 28.738 0.045 0.000 1.323 81 Q HN 0.343 nan 8.270 nan 0.000 0.448 82 V N 1.600 121.574 119.914 0.100 0.000 2.443 82 V HA 0.925 5.045 4.120 -0.000 0.000 0.293 82 V C 0.118 176.212 176.094 0.000 0.000 1.021 82 V CA -0.263 62.060 62.300 0.040 0.000 0.848 82 V CB 1.222 33.069 31.823 0.040 0.000 0.998 82 V HN 0.946 nan 8.190 nan 0.000 0.424 83 G N 2.794 111.582 108.800 -0.020 0.000 2.356 83 G HA2 0.266 4.226 3.960 -0.000 0.000 0.300 83 G HA3 0.266 4.226 3.960 -0.000 0.000 0.300 83 G C 0.037 174.926 174.900 -0.017 0.000 1.331 83 G CA -0.011 45.077 45.100 -0.021 0.000 0.905 83 G HN 0.420 nan 8.290 nan 0.000 0.587 84 V N 0.426 120.332 119.914 -0.013 0.000 2.295 84 V HA -0.086 4.034 4.120 -0.000 0.000 0.246 84 V C 2.489 178.580 176.094 -0.005 0.000 1.049 84 V CA 2.654 64.949 62.300 -0.008 0.000 1.024 84 V CB -0.597 31.222 31.823 -0.006 0.000 0.648 84 V HN 0.758 nan 8.190 nan 0.000 0.447 85 S N 0.355 116.053 115.700 -0.003 0.000 2.743 85 S HA 0.508 4.978 4.470 -0.000 0.000 0.230 85 S C 0.686 175.287 174.600 0.002 0.000 0.950 85 S CA 0.208 58.407 58.200 -0.001 0.000 0.976 85 S CB -0.330 62.869 63.200 -0.000 0.000 0.779 85 S HN 0.554 nan 8.310 nan 0.000 0.487 86 A N 1.737 124.559 122.820 0.002 0.000 2.445 86 A HA 0.260 4.580 4.320 -0.000 0.000 0.242 86 A C 0.408 177.996 177.584 0.006 0.000 1.075 86 A CA -0.359 51.682 52.037 0.006 0.000 0.777 86 A CB 0.155 19.158 19.000 0.005 0.000 1.013 86 A HN 0.460 nan 8.150 nan 0.000 0.493 87 E N 1.036 121.241 120.200 0.008 0.000 2.384 87 E HA 0.158 4.508 4.350 -0.000 0.000 0.266 87 E C -0.505 176.099 176.600 0.007 0.000 1.012 87 E CA -0.132 56.272 56.400 0.007 0.000 0.901 87 E CB 0.245 29.949 29.700 0.007 0.000 0.967 87 E HN 0.519 nan 8.360 nan 0.000 0.435 88 I N 4.227 124.801 120.570 0.007 0.000 2.426 88 I HA 0.062 4.232 4.170 -0.000 0.000 0.282 88 I C 0.145 176.267 176.117 0.009 0.000 1.064 88 I CA 0.095 61.401 61.300 0.009 0.000 2.047 88 I CB -0.445 37.562 38.000 0.011 0.000 1.497 88 I HN 0.299 nan 8.210 nan 0.000 0.899 89 A N 4.437 127.262 122.820 0.008 0.000 2.355 89 A HA 0.783 5.103 4.320 -0.000 0.000 0.324 89 A C -2.639 174.950 177.584 0.009 0.000 1.117 89 A CA -1.850 50.191 52.037 0.007 0.000 0.785 89 A CB 0.833 19.836 19.000 0.005 0.000 1.254 89 A HN 0.107 nan 8.150 nan 0.000 0.453 90 P HA 0.320 nan 4.420 nan 0.000 0.263 90 P C 0.932 178.238 177.300 0.011 0.000 1.195 90 P CA 1.991 65.097 63.100 0.010 0.000 0.762 90 P CB 0.740 32.444 31.700 0.008 0.000 0.799 91 G N 1.969 110.779 108.800 0.016 0.000 2.184 91 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.206 91 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.206 91 G C 0.171 175.086 174.900 0.026 0.000 0.995 91 G CA -0.532 44.580 45.100 0.020 0.000 0.651 91 G HN 0.502 nan 8.290 nan 0.000 0.511 92 N N 0.820 119.532 118.700 0.019 0.000 2.487 92 N HA 0.633 5.373 4.740 -0.000 0.000 0.292 92 N C -0.419 175.088 175.510 -0.005 0.000 1.108 92 N CA 0.146 53.206 53.050 0.016 0.000 0.956 92 N CB 1.416 39.911 38.487 0.013 0.000 1.176 92 N HN 0.094 nan 8.380 nan 0.000 0.484 93 T N 2.464 117.001 114.554 -0.028 0.000 2.772 93 T HA 0.653 5.003 4.350 -0.000 0.000 0.288 93 T C -0.284 174.353 174.700 -0.105 0.000 0.994 93 T CA -0.610 61.419 62.100 -0.118 0.000 0.951 93 T CB -0.058 68.659 68.868 -0.252 0.000 0.933 93 T HN 0.360 nan 8.240 nan 0.000 0.447 94 L N 1.600 122.768 121.223 -0.091 0.000 2.465 94 L HA 0.799 5.139 4.340 -0.000 0.000 0.257 94 L C -2.955 173.890 176.870 -0.042 0.000 0.988 94 L CA -3.003 51.804 54.840 -0.055 0.000 0.827 94 L CB 1.757 43.805 42.059 -0.019 0.000 1.397 94 L HN 0.203 nan 8.230 nan 0.000 0.410 95 P HA 0.120 nan 4.420 nan 0.000 0.269 95 P C 0.859 178.181 177.300 0.037 0.000 1.215 95 P CA -0.219 62.884 63.100 0.006 0.000 0.780 95 P CB 1.126 32.835 31.700 0.014 0.000 0.898 96 L N 1.524 122.774 121.223 0.045 0.000 2.263 96 L HA -0.268 4.072 4.340 -0.000 0.000 0.216 96 L C 2.496 179.464 176.870 0.164 0.000 1.111 96 L CA 1.854 56.727 54.840 0.056 0.000 0.773 96 L CB -0.898 41.169 42.059 0.013 0.000 0.906 96 L HN 0.425 nan 8.230 nan 0.000 0.439 97 A N -0.295 122.636 122.820 0.184 0.000 1.898 97 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 97 A C 2.154 179.836 177.584 0.163 0.000 1.181 97 A CA 1.310 53.507 52.037 0.267 0.000 0.620 97 A CB -0.186 18.881 19.000 0.112 0.000 0.819 97 A HN 0.366 nan 8.150 nan 0.000 0.442 98 E N -0.213 120.041 120.200 0.090 0.000 2.371 98 E HA 0.101 4.451 4.350 -0.000 0.000 0.194 98 E C 0.219 176.853 176.600 0.056 0.000 1.012 98 E CA 0.105 56.526 56.400 0.036 0.000 0.860 98 E CB -0.141 29.570 29.700 0.018 0.000 0.811 98 E HN 0.649 nan 8.360 nan 0.000 0.502 99 I N 4.603 125.237 120.570 0.107 0.000 2.416 99 I HA 0.096 4.266 4.170 -0.000 0.000 0.288 99 I C -2.007 174.212 176.117 0.170 0.000 1.051 99 I CA -1.990 59.370 61.300 0.099 0.000 1.375 99 I CB 0.744 38.785 38.000 0.070 0.000 1.407 99 I HN -0.223 nan 8.210 nan 0.000 0.516 100 P HA 0.086 nan 4.420 nan 0.000 0.272 100 P C -0.699 176.675 177.300 0.124 0.000 1.223 100 P CA -0.321 62.851 63.100 0.120 0.000 0.784 100 P CB 0.532 32.266 31.700 0.056 0.000 0.923 101 E N 0.248 120.533 120.200 0.143 0.000 2.398 101 E HA 0.276 4.626 4.350 -0.000 0.000 0.263 101 E C 1.067 177.692 176.600 0.042 0.000 1.046 101 E CA 0.227 56.677 56.400 0.083 0.000 0.908 101 E CB -0.238 29.522 29.700 0.099 0.000 0.963 101 E HN 0.792 nan 8.360 nan 0.000 0.431 102 G N 1.110 109.921 108.800 0.019 0.000 2.143 102 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.248 102 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.248 102 G C -0.028 174.880 174.900 0.013 0.000 0.991 102 G CA 0.091 45.198 45.100 0.012 0.000 0.689 102 G HN 0.342 nan 8.290 nan 0.000 0.522 103 V N 1.175 121.098 119.914 0.015 0.000 2.384 103 V HA 0.456 4.576 4.120 -0.000 0.000 0.287 103 V C -1.827 174.274 176.094 0.012 0.000 1.020 103 V CA -1.803 60.507 62.300 0.016 0.000 0.850 103 V CB 1.944 33.781 31.823 0.023 0.000 0.987 103 V HN 0.073 nan 8.190 nan 0.000 0.436 104 P HA 0.182 nan 4.420 nan 0.000 0.267 104 P C -0.685 176.626 177.300 0.018 0.000 1.209 104 P CA 0.439 63.546 63.100 0.012 0.000 0.763 104 P CB 0.896 32.602 31.700 0.011 0.000 0.816 105 V N 4.517 124.445 119.914 0.022 0.000 3.001 105 V HA 0.724 4.844 4.120 -0.000 0.000 0.314 105 V C -0.398 175.724 176.094 0.047 0.000 1.099 105 V CA -0.455 61.865 62.300 0.034 0.000 0.989 105 V CB 2.077 33.920 31.823 0.032 0.000 1.040 105 V HN 0.910 nan 8.190 nan 0.000 0.434 106 C N 2.598 121.936 119.300 0.063 0.000 3.236 106 C HA 0.699 5.159 4.460 -0.000 0.000 0.312 106 C C 0.157 175.214 174.990 0.112 0.000 1.374 106 C CA -0.727 58.337 59.018 0.077 0.000 1.455 106 C CB 1.230 29.004 27.740 0.057 0.000 1.834 106 C HN 1.152 nan 8.230 nan 0.000 0.460 107 N N 0.086 118.847 118.700 0.101 0.000 2.714 107 N HA -0.146 4.594 4.740 -0.000 0.000 0.253 107 N C -0.410 175.196 175.510 0.161 0.000 1.024 107 N CA 0.874 53.975 53.050 0.086 0.000 0.726 107 N CB -1.009 37.523 38.487 0.075 0.000 0.908 107 N HN 0.880 nan 8.380 nan 0.000 0.542 108 V N 0.675 120.684 119.914 0.159 0.000 2.614 108 V HA 0.153 4.273 4.120 -0.000 0.000 0.291 108 V C 1.139 177.302 176.094 0.116 0.000 1.049 108 V CA -0.299 62.117 62.300 0.193 0.000 1.038 108 V CB 1.200 33.178 31.823 0.258 0.000 0.980 108 V HN 0.224 nan 8.190 nan 0.000 0.481 109 E N 2.033 122.302 120.200 0.115 0.000 2.343 109 E HA 0.222 4.572 4.350 -0.000 0.000 0.269 109 E C 0.689 177.320 176.600 0.051 0.000 1.047 109 E CA -0.171 56.242 56.400 0.022 0.000 0.874 109 E CB 1.368 31.108 29.700 0.066 0.000 1.033 109 E HN 0.658 nan 8.360 nan 0.000 0.409 110 S N 1.215 116.873 115.700 -0.069 0.000 2.387 110 S HA -0.019 4.451 4.470 -0.000 0.000 0.221 110 S C 0.762 175.409 174.600 0.078 0.000 1.041 110 S CA 0.303 58.541 58.200 0.064 0.000 0.959 110 S CB 0.339 63.478 63.200 -0.100 0.000 0.843 110 S HN 0.390 nan 8.310 nan 0.000 0.488 111 S N 1.986 117.697 115.700 0.019 0.000 2.500 111 S HA 0.572 5.042 4.470 -0.000 0.000 0.301 111 S C -2.975 171.637 174.600 0.020 0.000 1.092 111 S CA -1.993 56.221 58.200 0.024 0.000 1.030 111 S CB 1.573 64.778 63.200 0.008 0.000 1.031 111 S HN 0.178 nan 8.310 nan 0.000 0.483 112 P HA 0.180 nan 4.420 nan 0.000 0.262 112 P C 0.709 178.021 177.300 0.019 0.000 1.199 112 P CA 1.024 64.141 63.100 0.028 0.000 0.763 112 P CB 0.183 31.898 31.700 0.025 0.000 0.790 113 G N 3.970 112.786 108.800 0.027 0.000 2.159 113 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.227 113 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.227 113 G C 0.530 175.434 174.900 0.007 0.000 0.986 113 G CA 0.361 45.473 45.100 0.020 0.000 0.651 113 G HN 0.571 nan 8.290 nan 0.000 0.523 114 D N -0.418 119.980 120.400 -0.004 0.000 2.347 114 D HA 0.365 5.005 4.640 -0.000 0.000 0.215 114 D C 1.976 178.239 176.300 -0.062 0.000 0.976 114 D CA 1.351 55.328 54.000 -0.038 0.000 0.884 114 D CB -0.413 40.350 40.800 -0.063 0.000 0.915 114 D HN 1.610 nan 8.370 nan 0.000 0.526 115 G N -1.131 107.644 108.800 -0.042 0.000 2.176 115 G HA2 0.097 4.057 3.960 -0.000 0.000 0.232 115 G HA3 0.097 4.057 3.960 -0.000 0.000 0.232 115 G C 0.717 175.404 174.900 -0.354 0.000 0.986 115 G CA 0.030 45.053 45.100 -0.128 0.000 0.643 115 G HN 1.398 nan 8.290 nan 0.000 0.522 116 G N -1.058 107.604 108.800 -0.230 0.000 3.367 116 G HA2 0.384 4.344 3.960 -0.000 0.000 0.686 116 G HA3 0.384 4.344 3.960 -0.000 0.000 0.686 116 G C 0.041 174.787 174.900 -0.258 0.000 1.146 116 G CA 0.543 45.488 45.100 -0.259 0.000 0.913 116 G HN 0.661 nan 8.290 nan 0.000 0.554 117 K N 1.022 121.223 120.400 -0.332 0.000 2.412 117 K HA 0.289 4.609 4.320 -0.000 0.000 0.201 117 K C 0.987 177.339 176.600 -0.413 0.000 1.275 117 K CA 0.594 56.588 56.287 -0.489 0.000 0.910 117 K CB 0.149 32.126 32.500 -0.872 0.000 1.346 117 K HN 0.468 nan 8.250 nan 0.000 0.490 118 F N 1.560 121.504 119.950 -0.010 0.000 2.370 118 F HA 0.443 4.970 4.527 -0.000 0.000 0.324 118 F C 0.817 176.615 175.800 -0.003 0.000 1.116 118 F CA -0.710 57.287 58.000 -0.005 0.000 1.123 118 F CB 0.578 39.579 39.000 0.001 0.000 1.238 118 F HN 0.135 nan 8.300 nan 0.000 0.536 119 A N 1.898 124.848 122.820 0.217 0.000 2.136 119 A HA -0.217 4.103 4.320 -0.000 0.000 0.274 119 A C 0.887 178.510 177.584 0.065 0.000 1.388 119 A CA 0.695 52.799 52.037 0.111 0.000 0.741 119 A CB -1.182 17.878 19.000 0.099 0.000 1.173 119 A HN 0.869 nan 8.150 nan 0.000 0.329 120 R N -0.180 120.343 120.500 0.039 0.000 2.453 120 R HA 0.403 4.743 4.340 -0.000 0.000 0.233 120 R C 1.007 177.303 176.300 -0.007 0.000 0.895 120 R CA 0.514 56.616 56.100 0.004 0.000 1.028 120 R CB 0.230 30.515 30.300 -0.026 0.000 1.255 120 R HN 1.122 nan 8.270 nan 0.000 0.571 121 A N 1.629 124.451 122.820 0.003 0.000 2.327 121 A HA 0.286 4.606 4.320 -0.000 0.000 0.255 121 A C 0.252 177.833 177.584 -0.005 0.000 1.099 121 A CA -0.160 51.874 52.037 -0.005 0.000 0.801 121 A CB 0.330 19.334 19.000 0.006 0.000 1.062 121 A HN 0.163 nan 8.150 nan 0.000 0.496 122 S N 0.089 115.783 115.700 -0.010 0.000 2.673 122 S HA 0.342 4.812 4.470 -0.000 0.000 0.308 122 S C 1.486 176.084 174.600 -0.003 0.000 1.246 122 S CA 1.076 59.270 58.200 -0.009 0.000 1.077 122 S CB -0.191 63.002 63.200 -0.012 0.000 0.814 122 S HN 2.182 nan 8.310 nan 0.000 0.503 123 G N 1.659 110.458 108.800 -0.002 0.000 2.196 123 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.268 123 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.268 123 G C 0.351 175.254 174.900 0.005 0.000 0.975 123 G CA 0.467 45.567 45.100 0.001 0.000 0.648 123 G HN 1.348 nan 8.290 nan 0.000 0.538 124 V N -1.447 118.473 119.914 0.009 0.000 3.170 124 V HA 0.871 4.991 4.120 -0.000 0.000 0.309 124 V C -0.100 176.005 176.094 0.018 0.000 1.071 124 V CA -0.260 62.048 62.300 0.014 0.000 1.063 124 V CB 1.688 33.523 31.823 0.019 0.000 1.123 124 V HN 1.362 nan 8.190 nan 0.000 0.464 125 N N 0.206 118.917 118.700 0.019 0.000 2.598 125 N HA 0.724 5.464 4.740 -0.000 0.000 0.263 125 N C -1.025 174.496 175.510 0.018 0.000 1.254 125 N CA -0.220 52.843 53.050 0.022 0.000 0.863 125 N CB 1.729 40.226 38.487 0.017 0.000 1.586 125 N HN 1.167 nan 8.380 nan 0.000 0.491 126 A N 0.277 123.111 122.820 0.024 0.000 2.312 126 A HA 0.691 5.011 4.320 -0.000 0.000 0.328 126 A C -0.772 176.813 177.584 0.002 0.000 1.158 126 A CA -0.439 51.604 52.037 0.011 0.000 0.821 126 A CB 1.297 20.314 19.000 0.028 0.000 1.170 126 A HN 0.680 nan 8.150 nan 0.000 0.490 127 Q N 0.868 120.660 119.800 -0.013 0.000 2.341 127 Q HA 0.524 4.864 4.340 -0.000 0.000 0.268 127 Q C -1.364 174.619 176.000 -0.028 0.000 1.013 127 Q CA -0.428 55.366 55.803 -0.015 0.000 0.798 127 Q CB 1.329 30.058 28.738 -0.016 0.000 1.253 127 Q HN 0.693 nan 8.270 nan 0.000 0.457 128 L N 5.375 126.581 121.223 -0.029 0.000 2.313 128 L HA 0.286 4.626 4.340 -0.000 0.000 0.282 128 L C -0.764 176.071 176.870 -0.058 0.000 1.092 128 L CA 0.705 55.510 54.840 -0.058 0.000 0.831 128 L CB 0.292 42.314 42.059 -0.062 0.000 1.159 128 L HN 0.968 nan 8.230 nan 0.000 0.442 129 L N 2.377 123.554 121.223 -0.076 0.000 2.670 129 L HA 0.302 4.642 4.340 -0.000 0.000 0.177 129 L C 0.455 177.294 176.870 -0.051 0.000 1.181 129 L CA 0.057 54.867 54.840 -0.051 0.000 0.856 129 L CB -0.199 41.837 42.059 -0.040 0.000 1.205 129 L HN 0.516 nan 8.230 nan 0.000 0.506 130 T N -1.009 113.501 114.554 -0.073 0.000 2.895 130 T HA 0.456 4.806 4.350 -0.000 0.000 0.283 130 T C -1.078 173.561 174.700 -0.101 0.000 1.014 130 T CA -0.340 61.735 62.100 -0.043 0.000 1.037 130 T CB 1.797 70.652 68.868 -0.021 0.000 1.006 130 T HN 0.073 nan 8.240 nan 0.000 0.468 131 H N -0.003 119.068 119.070 0.001 0.000 2.731 131 H HA 0.664 5.220 4.556 -0.000 0.000 0.368 131 H C -0.625 174.704 175.328 0.002 0.000 1.168 131 H CA -0.408 55.642 56.048 0.002 0.000 1.181 131 H CB 1.907 31.670 29.762 0.002 0.000 1.743 131 H HN 0.731 nan 8.280 nan 0.000 0.547 132 D N -1.259 119.256 120.400 0.193 0.000 2.792 132 D HA 0.216 4.856 4.640 -0.000 0.000 0.335 132 D C 0.090 176.444 176.300 0.090 0.000 1.353 132 D CA -0.584 53.475 54.000 0.098 0.000 0.839 132 D CB 1.289 42.123 40.800 0.057 0.000 1.396 132 D HN 0.440 nan 8.370 nan 0.000 0.479 133 R N -0.207 120.324 120.500 0.051 0.000 2.254 133 R HA 0.273 4.613 4.340 -0.000 0.000 0.195 133 R C 0.821 177.143 176.300 0.038 0.000 0.957 133 R CA 0.436 56.559 56.100 0.039 0.000 1.024 133 R CB 0.154 30.467 30.300 0.022 0.000 0.952 133 R HN 0.287 nan 8.270 nan 0.000 0.484 134 N N -0.539 118.183 118.700 0.037 0.000 2.516 134 N HA 0.036 4.776 4.740 -0.000 0.000 0.197 134 N C -0.254 175.273 175.510 0.029 0.000 1.064 134 N CA 0.352 53.419 53.050 0.029 0.000 0.866 134 N CB 1.282 39.782 38.487 0.021 0.000 1.255 134 N HN -0.099 nan 8.380 nan 0.000 0.447 135 V N 0.723 120.654 119.914 0.029 0.000 2.760 135 V HA 0.746 4.866 4.120 -0.000 0.000 0.309 135 V C -1.557 174.535 176.094 -0.002 0.000 1.077 135 V CA -0.765 61.544 62.300 0.015 0.000 0.910 135 V CB 1.789 33.615 31.823 0.005 0.000 1.008 135 V HN 0.157 nan 8.190 nan 0.000 0.424 136 A N 5.992 128.794 122.820 -0.030 0.000 2.293 136 A HA 0.738 5.058 4.320 -0.000 0.000 0.312 136 A C -0.779 176.751 177.584 -0.089 0.000 1.309 136 A CA -0.447 51.528 52.037 -0.104 0.000 0.839 136 A CB 1.124 20.056 19.000 -0.113 0.000 1.155 136 A HN 0.923 nan 8.150 nan 0.000 0.501 137 V N 3.708 123.563 119.914 -0.098 0.000 2.432 137 V HA 0.302 4.422 4.120 -0.000 0.000 0.271 137 V C 0.033 176.076 176.094 -0.086 0.000 1.046 137 V CA -0.129 62.126 62.300 -0.076 0.000 0.945 137 V CB 0.959 32.747 31.823 -0.058 0.000 0.992 137 V HN 0.582 nan 8.190 nan 0.000 0.471 138 V N 5.157 125.024 119.914 -0.079 0.000 2.555 138 V HA 0.431 4.551 4.120 -0.000 0.000 0.302 138 V C 0.053 176.096 176.094 -0.085 0.000 1.038 138 V CA -1.028 61.228 62.300 -0.074 0.000 0.887 138 V CB 1.940 33.727 31.823 -0.060 0.000 0.991 138 V HN 0.813 nan 8.190 nan 0.000 0.434 139 K N 5.046 125.405 120.400 -0.068 0.000 2.268 139 K HA 0.513 4.833 4.320 -0.000 0.000 0.276 139 K C -0.601 175.958 176.600 -0.068 0.000 1.080 139 K CA -0.458 55.789 56.287 -0.067 0.000 0.910 139 K CB 0.530 33.002 32.500 -0.046 0.000 1.163 139 K HN 0.600 nan 8.250 nan 0.000 0.465 140 L N 5.651 126.812 121.223 -0.103 0.000 2.464 140 L HA 0.137 4.477 4.340 -0.000 0.000 0.264 140 L C -0.986 175.852 176.870 -0.053 0.000 1.199 140 L CA -1.612 53.167 54.840 -0.101 0.000 0.818 140 L CB 0.358 42.297 42.059 -0.200 0.000 1.102 140 L HN 0.552 nan 8.230 nan 0.000 0.473 141 P HA -0.171 nan 4.420 nan 0.000 0.222 141 P C 1.142 178.436 177.300 -0.011 0.000 1.142 141 P CA 1.279 64.374 63.100 -0.008 0.000 0.788 141 P CB 0.067 31.774 31.700 0.011 0.000 0.767 142 S N -2.019 113.668 115.700 -0.022 0.000 2.527 142 S HA 0.274 4.744 4.470 -0.000 0.000 0.222 142 S C 1.686 176.272 174.600 -0.023 0.000 0.985 142 S CA 0.618 58.807 58.200 -0.018 0.000 0.921 142 S CB -0.829 62.359 63.200 -0.021 0.000 0.772 142 S HN 0.306 nan 8.310 nan 0.000 0.529 143 G N 0.764 109.545 108.800 -0.033 0.000 2.179 143 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.220 143 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.220 143 G C -0.239 174.635 174.900 -0.043 0.000 0.990 143 G CA 0.055 45.136 45.100 -0.032 0.000 0.646 143 G HN 0.630 nan 8.290 nan 0.000 0.517 144 E N 0.869 121.033 120.200 -0.060 0.000 2.313 144 E HA 0.455 4.805 4.350 -0.000 0.000 0.276 144 E C 0.551 177.097 176.600 -0.090 0.000 1.031 144 E CA -0.722 55.634 56.400 -0.074 0.000 0.857 144 E CB 0.203 29.848 29.700 -0.091 0.000 1.040 144 E HN 0.134 nan 8.360 nan 0.000 0.408 145 M N 4.316 123.871 119.600 -0.075 0.000 2.319 145 M HA 0.161 4.641 4.480 -0.000 0.000 0.343 145 M C -0.336 175.910 176.300 -0.090 0.000 1.364 145 M CA -0.339 54.916 55.300 -0.074 0.000 1.292 145 M CB -0.159 32.410 32.600 -0.052 0.000 1.432 145 M HN 0.169 nan 8.290 nan 0.000 0.448 146 K N 3.657 123.982 120.400 -0.125 0.000 2.262 146 K HA 0.281 4.601 4.320 -0.000 0.000 0.282 146 K C -0.412 176.133 176.600 -0.092 0.000 1.066 146 K CA -0.107 56.094 56.287 -0.143 0.000 0.901 146 K CB 0.650 32.987 32.500 -0.272 0.000 1.089 146 K HN 0.424 nan 8.250 nan 0.000 0.476 147 R N 4.783 125.247 120.500 -0.060 0.000 2.242 147 R HA 0.313 4.653 4.340 -0.000 0.000 0.334 147 R C -0.379 175.913 176.300 -0.014 0.000 1.071 147 R CA -0.233 55.847 56.100 -0.034 0.000 0.922 147 R CB 0.280 30.567 30.300 -0.022 0.000 1.023 147 R HN 0.454 nan 8.270 nan 0.000 0.458 148 L N 0.899 122.118 121.223 -0.007 0.000 2.279 148 L HA 0.345 4.685 4.340 -0.000 0.000 0.262 148 L C -0.050 176.834 176.870 0.023 0.000 1.019 148 L CA -1.181 53.674 54.840 0.025 0.000 0.823 148 L CB 1.756 43.844 42.059 0.047 0.000 1.358 148 L HN 0.459 nan 8.230 nan 0.000 0.432 149 D N 2.192 122.615 120.400 0.038 0.000 2.351 149 D HA 0.092 4.732 4.640 -0.000 0.000 0.251 149 D C -1.689 174.633 176.300 0.037 0.000 1.137 149 D CA -1.670 52.351 54.000 0.035 0.000 0.879 149 D CB 1.615 42.437 40.800 0.038 0.000 1.181 149 D HN 0.215 nan 8.370 nan 0.000 0.448 150 P HA -0.132 nan 4.420 nan 0.000 0.231 150 P C 0.796 178.128 177.300 0.053 0.000 1.158 150 P CA 0.620 63.752 63.100 0.054 0.000 0.763 150 P CB 0.530 32.284 31.700 0.089 0.000 0.805 151 Q N -0.806 119.019 119.800 0.042 0.000 2.403 151 Q HA 0.078 4.418 4.340 -0.000 0.000 0.203 151 Q C 0.137 176.157 176.000 0.033 0.000 0.932 151 Q CA 0.072 55.895 55.803 0.033 0.000 0.945 151 Q CB -0.908 27.846 28.738 0.027 0.000 1.045 151 Q HN 0.139 nan 8.270 nan 0.000 0.511 152 C N 2.257 121.583 119.300 0.043 0.000 2.566 152 C HA 0.295 4.755 4.460 -0.000 0.000 0.393 152 C C 0.488 175.508 174.990 0.051 0.000 1.309 152 C CA -0.565 58.486 59.018 0.055 0.000 1.801 152 C CB -0.559 27.226 27.740 0.075 0.000 2.493 152 C HN 0.400 nan 8.230 nan 0.000 0.575 153 R N 2.234 122.763 120.500 0.049 0.000 2.679 153 R HA 0.622 4.962 4.340 -0.000 0.000 0.269 153 R C -0.080 176.239 176.300 0.031 0.000 1.076 153 R CA -0.063 56.032 56.100 -0.009 0.000 1.160 153 R CB 0.462 30.705 30.300 -0.095 0.000 1.054 153 R HN 0.846 nan 8.270 nan 0.000 0.507 154 A N 0.634 123.421 122.820 -0.056 0.000 2.605 154 A HA 0.430 4.750 4.320 -0.000 0.000 0.294 154 A C -1.100 176.463 177.584 -0.034 0.000 1.062 154 A CA -0.784 51.278 52.037 0.041 0.000 0.682 154 A CB 1.911 20.952 19.000 0.069 0.000 1.278 154 A HN 0.542 nan 8.150 nan 0.000 0.410 155 T N 1.865 116.450 114.554 0.051 0.000 2.829 155 T HA 0.544 4.894 4.350 -0.000 0.000 0.282 155 T C 0.177 174.901 174.700 0.040 0.000 0.990 155 T CA -0.075 62.048 62.100 0.038 0.000 1.028 155 T CB 0.525 69.456 68.868 0.105 0.000 0.951 155 T HN 0.440 nan 8.240 nan 0.000 0.460 156 I N 2.879 123.464 120.570 0.024 0.000 2.529 156 I HA 0.505 4.675 4.170 -0.000 0.000 0.284 156 I C 1.132 177.264 176.117 0.025 0.000 1.082 156 I CA 0.582 61.896 61.300 0.023 0.000 1.406 156 I CB 0.244 38.254 38.000 0.017 0.000 1.405 156 I HN 0.936 nan 8.210 nan 0.000 0.548 157 G N 4.203 113.016 108.800 0.023 0.000 2.479 157 G HA2 0.051 4.011 3.960 -0.000 0.000 0.686 157 G HA3 0.051 4.011 3.960 -0.000 0.000 0.686 157 G C -0.830 174.083 174.900 0.022 0.000 1.295 157 G CA -0.563 44.549 45.100 0.020 0.000 0.922 157 G HN 0.824 nan 8.290 nan 0.000 0.582 158 V N -1.500 118.423 119.914 0.017 0.000 2.863 158 V HA 0.824 4.944 4.120 -0.000 0.000 0.307 158 V C 1.138 177.241 176.094 0.016 0.000 1.061 158 V CA -0.698 61.611 62.300 0.016 0.000 1.024 158 V CB 1.426 33.255 31.823 0.010 0.000 1.049 158 V HN 1.373 nan 8.190 nan 0.000 0.471 159 V N 2.848 122.771 119.914 0.015 0.000 2.843 159 V HA 0.491 4.611 4.120 -0.000 0.000 0.305 159 V C 1.140 177.237 176.094 0.004 0.000 1.065 159 V CA 0.459 62.766 62.300 0.010 0.000 1.116 159 V CB 0.624 32.452 31.823 0.008 0.000 0.968 159 V HN 1.383 nan 8.190 nan 0.000 0.487 160 A N 3.115 125.935 122.820 0.000 0.000 2.327 160 A HA 0.582 4.902 4.320 -0.000 0.000 0.255 160 A C 1.397 178.978 177.584 -0.005 0.000 1.099 160 A CA 0.321 52.357 52.037 -0.002 0.000 0.801 160 A CB -0.243 18.755 19.000 -0.003 0.000 1.062 160 A HN 2.281 nan 8.150 nan 0.000 0.496 161 G N -0.693 108.104 108.800 -0.004 0.000 2.137 161 G HA2 0.098 4.058 3.960 -0.000 0.000 0.237 161 G HA3 0.098 4.058 3.960 -0.000 0.000 0.237 161 G C 0.786 175.681 174.900 -0.010 0.000 1.002 161 G CA 0.515 45.612 45.100 -0.005 0.000 0.702 161 G HN 1.929 nan 8.290 nan 0.000 0.515 162 G N -1.017 107.778 108.800 -0.008 0.000 2.414 162 G HA2 0.530 4.490 3.960 -0.000 0.000 0.236 162 G HA3 0.530 4.490 3.960 -0.000 0.000 0.236 162 G C 1.446 176.337 174.900 -0.016 0.000 1.293 162 G CA 1.343 46.438 45.100 -0.010 0.000 0.869 162 G HN 1.966 nan 8.290 nan 0.000 0.556 163 G N 1.124 109.913 108.800 -0.018 0.000 2.137 163 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.237 163 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.237 163 G C 1.215 176.091 174.900 -0.040 0.000 1.002 163 G CA 0.741 45.826 45.100 -0.025 0.000 0.702 163 G HN 0.878 nan 8.290 nan 0.000 0.515 164 R N -0.391 120.083 120.500 -0.043 0.000 2.092 164 R HA -0.035 4.305 4.340 -0.000 0.000 0.231 164 R C 2.303 178.542 176.300 -0.101 0.000 1.119 164 R CA 1.878 57.937 56.100 -0.068 0.000 0.970 164 R CB -0.360 29.910 30.300 -0.050 0.000 0.864 164 R HN 0.346 nan 8.270 nan 0.000 0.440 165 T N 1.091 115.605 114.554 -0.068 0.000 3.072 165 T HA -0.046 4.304 4.350 -0.000 0.000 0.266 165 T C 0.682 175.344 174.700 -0.064 0.000 1.127 165 T CA 0.948 63.012 62.100 -0.061 0.000 1.107 165 T CB -0.096 68.763 68.868 -0.015 0.000 0.910 165 T HN 0.298 nan 8.240 nan 0.000 0.513 166 D N 1.112 121.474 120.400 -0.062 0.000 2.149 166 D HA 0.014 4.654 4.640 -0.000 0.000 0.201 166 D C 1.049 177.311 176.300 -0.063 0.000 0.972 166 D CA 0.972 54.942 54.000 -0.050 0.000 0.835 166 D CB 0.076 40.852 40.800 -0.039 0.000 0.966 166 D HN 0.352 nan 8.370 nan 0.000 0.476 167 K N 1.788 122.127 120.400 -0.102 0.000 2.201 167 K HA 0.223 4.543 4.320 -0.000 0.000 0.278 167 K C -2.370 174.132 176.600 -0.164 0.000 1.027 167 K CA -1.517 54.703 56.287 -0.113 0.000 0.909 167 K CB 1.354 33.780 32.500 -0.122 0.000 1.062 167 K HN -0.114 nan 8.250 nan 0.000 0.465 168 P HA 0.043 nan 4.420 nan 0.000 0.274 168 P C 0.051 177.305 177.300 -0.075 0.000 1.237 168 P CA -0.156 62.913 63.100 -0.051 0.000 0.793 168 P CB 0.454 32.170 31.700 0.026 0.000 0.977 169 F N 0.379 120.336 119.950 0.011 0.000 2.407 169 F HA -0.162 4.365 4.527 -0.000 0.000 0.299 169 F C 2.142 177.953 175.800 0.018 0.000 1.097 169 F CA 0.824 58.828 58.000 0.006 0.000 1.422 169 F CB -0.239 38.758 39.000 -0.005 0.000 1.067 169 F HN 0.043 nan 8.300 nan 0.000 0.539 170 V N -1.477 118.557 119.914 0.200 0.000 0.565 170 V HA -0.456 3.664 4.120 -0.000 0.000 0.092 170 V C 0.515 176.686 176.094 0.128 0.000 1.978 170 V CA 2.350 64.727 62.300 0.127 0.000 3.460 170 V CB -1.485 30.388 31.823 0.084 0.000 0.751 170 V HN 0.465 nan 8.190 nan 0.000 0.781 171 K N 0.220 120.704 120.400 0.141 0.000 2.340 171 K HA 0.902 5.222 4.320 -0.000 0.000 0.244 171 K C 0.764 177.436 176.600 0.119 0.000 0.973 171 K CA -0.166 56.191 56.287 0.117 0.000 0.828 171 K CB 2.372 34.929 32.500 0.094 0.000 1.226 171 K HN 0.341 nan 8.250 nan 0.000 0.437 172 A N 1.630 124.525 122.820 0.125 0.000 1.940 172 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 172 A C 2.056 179.702 177.584 0.103 0.000 1.176 172 A CA 1.987 54.139 52.037 0.191 0.000 0.631 172 A CB -1.415 17.744 19.000 0.265 0.000 0.814 172 A HN 0.965 nan 8.150 nan 0.000 0.446 173 G N -0.007 108.832 108.800 0.064 0.000 2.422 173 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.218 173 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.218 173 G C 1.367 176.279 174.900 0.020 0.000 1.146 173 G CA 1.080 46.176 45.100 -0.007 0.000 0.769 173 G HN 0.550 nan 8.290 nan 0.000 0.547 174 N N 0.447 119.213 118.700 0.110 0.000 2.188 174 N HA -0.033 4.707 4.740 -0.000 0.000 0.184 174 N C 2.081 177.628 175.510 0.061 0.000 1.018 174 N CA 0.590 53.766 53.050 0.210 0.000 0.858 174 N CB -0.182 38.487 38.487 0.303 0.000 0.989 174 N HN 0.145 nan 8.380 nan 0.000 0.426 175 K N 0.614 120.835 120.400 -0.298 0.000 2.057 175 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 175 K C 1.882 177.919 176.600 -0.939 0.000 1.050 175 K CA 0.871 56.615 56.287 -0.905 0.000 0.935 175 K CB -0.478 31.312 32.500 -1.183 0.000 0.715 175 K HN 0.346 nan 8.250 nan 0.000 0.439 176 H N 0.379 118.906 119.070 -0.905 0.000 2.289 176 H HA -0.160 4.396 4.556 -0.000 0.000 0.296 176 H C 1.981 177.082 175.328 -0.378 0.000 1.091 176 H CA 2.269 57.940 56.048 -0.628 0.000 1.274 176 H CB -0.024 29.525 29.762 -0.355 0.000 1.364 176 H HN 0.288 nan 8.280 nan 0.000 0.490 177 H N 0.122 119.114 119.070 -0.130 0.000 2.387 177 H HA -0.076 4.480 4.556 -0.000 0.000 0.299 177 H C 2.305 177.562 175.328 -0.118 0.000 1.090 177 H CA 1.430 57.421 56.048 -0.094 0.000 1.332 177 H CB -0.101 29.681 29.762 0.033 0.000 1.386 177 H HN 0.425 nan 8.280 nan 0.000 0.516 178 K N 0.255 120.643 120.400 -0.020 0.000 2.062 178 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 178 K C 2.059 178.602 176.600 -0.096 0.000 1.051 178 K CA 0.786 57.069 56.287 -0.008 0.000 0.941 178 K CB 0.068 32.603 32.500 0.058 0.000 0.719 178 K HN 0.032 nan 8.250 nan 0.000 0.440 179 M N 1.192 120.636 119.600 -0.259 0.000 2.296 179 M HA -0.098 4.382 4.480 -0.000 0.000 0.265 179 M C 1.821 178.041 176.300 -0.134 0.000 1.064 179 M CA 1.406 56.572 55.300 -0.225 0.000 1.109 179 M CB 0.033 32.416 32.600 -0.361 0.000 1.396 179 M HN -0.028 nan 8.290 nan 0.000 0.430 180 K N -0.608 119.682 120.400 -0.183 0.000 2.362 180 K HA 0.017 4.337 4.320 -0.000 0.000 0.200 180 K C 1.242 177.820 176.600 -0.036 0.000 1.046 180 K CA 1.157 57.364 56.287 -0.133 0.000 0.952 180 K CB 0.049 32.435 32.500 -0.191 0.000 0.753 180 K HN 0.331 nan 8.250 nan 0.000 0.466 181 A N 0.427 123.250 122.820 0.006 0.000 2.308 181 A HA 0.182 4.502 4.320 -0.000 0.000 0.217 181 A C 0.138 177.817 177.584 0.158 0.000 1.216 181 A CA -0.203 51.888 52.037 0.090 0.000 0.864 181 A CB 0.183 19.253 19.000 0.115 0.000 0.902 181 A HN 0.002 nan 8.150 nan 0.000 0.499 182 R N -1.622 118.932 120.500 0.089 0.000 2.939 182 R HA 0.509 4.849 4.340 -0.000 0.000 0.254 182 R C 0.184 176.538 176.300 0.090 0.000 1.123 182 R CA -0.315 55.856 56.100 0.119 0.000 1.020 182 R CB 0.723 31.065 30.300 0.070 0.000 1.206 182 R HN 0.088 nan 8.270 nan 0.000 0.491 183 G N 0.776 109.643 108.800 0.111 0.000 3.506 183 G HA2 0.319 4.279 3.960 -0.000 0.000 0.268 183 G HA3 0.319 4.279 3.960 -0.000 0.000 0.268 183 G C -0.740 174.231 174.900 0.118 0.000 0.959 183 G CA 0.057 45.218 45.100 0.102 0.000 1.823 183 G HN 0.323 nan 8.290 nan 0.000 0.615 184 T N -0.225 114.390 114.554 0.101 0.000 2.933 184 T HA 0.386 4.736 4.350 -0.000 0.000 0.305 184 T C -0.653 174.114 174.700 0.112 0.000 1.092 184 T CA -0.890 61.289 62.100 0.132 0.000 1.008 184 T CB 2.506 71.447 68.868 0.122 0.000 1.102 184 T HN 0.262 nan 8.240 nan 0.000 0.469 185 K N 1.657 122.137 120.400 0.134 0.000 2.258 185 K HA 0.525 4.845 4.320 -0.000 0.000 0.284 185 K C -1.619 175.077 176.600 0.160 0.000 1.051 185 K CA -0.535 55.779 56.287 0.046 0.000 0.923 185 K CB 0.570 33.066 32.500 -0.007 0.000 1.046 185 K HN 0.696 nan 8.250 nan 0.000 0.474 186 W N 6.772 128.040 121.300 -0.052 0.000 3.256 186 W HA 0.451 5.111 4.660 -0.000 0.000 0.324 186 W C -2.323 174.175 176.519 -0.035 0.000 1.196 186 W CA -1.589 55.732 57.345 -0.041 0.000 1.206 186 W CB 1.136 30.560 29.460 -0.059 0.000 1.385 186 W HN 0.623 nan 8.180 nan 0.000 0.522 187 P HA 0.275 nan 4.420 nan 0.000 0.274 187 P C -1.070 175.887 177.300 -0.572 0.000 1.256 187 P CA -0.174 62.130 63.100 -1.328 0.000 0.795 187 P CB 0.864 31.797 31.700 -1.279 0.000 1.038 188 N N 0.043 118.469 118.700 -0.456 0.000 2.437 188 N HA 0.249 4.989 4.740 -0.000 0.000 0.259 188 N C -0.587 174.825 175.510 -0.164 0.000 0.983 188 N CA -0.354 52.579 53.050 -0.195 0.000 0.937 188 N CB 1.297 39.734 38.487 -0.084 0.000 1.122 188 N HN 0.113 nan 8.380 nan 0.000 0.499 189 V N 3.095 122.931 119.914 -0.129 0.000 2.465 189 V HA 0.284 4.404 4.120 -0.000 0.000 0.279 189 V C 0.815 176.848 176.094 -0.102 0.000 1.045 189 V CA -0.700 61.534 62.300 -0.110 0.000 0.938 189 V CB 0.808 32.575 31.823 -0.094 0.000 0.986 189 V HN 0.470 nan 8.190 nan 0.000 0.467 190 R N 2.937 123.384 120.500 -0.089 0.000 2.543 190 R HA 0.287 4.627 4.340 -0.000 0.000 0.277 190 R C 1.582 177.791 176.300 -0.152 0.000 1.074 190 R CA 0.588 56.633 56.100 -0.092 0.000 1.076 190 R CB 0.371 30.646 30.300 -0.042 0.000 0.993 190 R HN 0.907 nan 8.270 nan 0.000 0.459 191 G N 1.080 109.705 108.800 -0.291 0.000 2.432 191 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.219 191 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.219 191 G C 1.084 175.914 174.900 -0.117 0.000 1.135 191 G CA 0.347 45.114 45.100 -0.555 0.000 0.767 191 G HN 0.408 nan 8.290 nan 0.000 0.550 192 V N 0.859 120.780 119.914 0.013 0.000 3.078 192 V HA 0.062 4.182 4.120 -0.000 0.000 0.265 192 V C 2.771 178.874 176.094 0.015 0.000 1.122 192 V CA 1.598 63.929 62.300 0.051 0.000 1.141 192 V CB -0.028 31.818 31.823 0.038 0.000 0.735 192 V HN 0.465 nan 8.190 nan 0.000 0.498 193 A N -1.493 121.320 122.820 -0.013 0.000 2.348 193 A HA 0.402 4.722 4.320 -0.000 0.000 0.224 193 A C 1.083 178.660 177.584 -0.011 0.000 1.227 193 A CA 0.009 52.038 52.037 -0.013 0.000 0.885 193 A CB -0.029 18.955 19.000 -0.028 0.000 0.933 193 A HN 0.462 nan 8.150 nan 0.000 0.506 194 M N -0.073 119.522 119.600 -0.009 0.000 2.363 194 M HA 0.288 4.768 4.480 -0.000 0.000 0.280 194 M C -0.292 176.026 176.300 0.029 0.000 1.182 194 M CA -0.742 54.562 55.300 0.007 0.000 0.974 194 M CB 0.270 32.876 32.600 0.009 0.000 1.452 194 M HN 0.072 nan 8.290 nan 0.000 0.507 195 N N 0.063 118.783 118.700 0.033 0.000 2.493 195 N HA 0.293 5.033 4.740 -0.000 0.000 0.275 195 N C 0.449 175.988 175.510 0.048 0.000 1.186 195 N CA -0.035 53.036 53.050 0.034 0.000 0.978 195 N CB 1.263 39.764 38.487 0.024 0.000 1.184 195 N HN 0.746 nan 8.380 nan 0.000 0.487 196 A N 0.948 123.792 122.820 0.040 0.000 1.978 196 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 196 A C 2.062 179.665 177.584 0.031 0.000 1.170 196 A CA 1.436 53.497 52.037 0.040 0.000 0.636 196 A CB -0.653 18.363 19.000 0.027 0.000 0.810 196 A HN 0.479 nan 8.150 nan 0.000 0.448 197 V N 0.161 120.090 119.914 0.024 0.000 2.490 197 V HA -0.187 3.933 4.120 -0.000 0.000 0.250 197 V C 1.632 177.736 176.094 0.017 0.000 1.061 197 V CA 2.624 64.933 62.300 0.015 0.000 1.064 197 V CB -0.494 31.336 31.823 0.012 0.000 0.670 197 V HN 0.574 nan 8.190 nan 0.000 0.461 198 D N -1.961 118.461 120.400 0.037 0.000 2.305 198 D HA 0.125 4.765 4.640 -0.000 0.000 0.206 198 D C 0.522 176.878 176.300 0.093 0.000 0.974 198 D CA 0.653 54.685 54.000 0.053 0.000 0.871 198 D CB 0.331 41.166 40.800 0.058 0.000 0.947 198 D HN 0.652 nan 8.370 nan 0.000 0.516 199 H N -2.024 117.029 119.070 -0.029 0.000 3.079 199 H HA 0.203 4.759 4.556 -0.000 0.000 0.356 199 H C -2.157 173.142 175.328 -0.048 0.000 1.221 199 H CA -1.061 54.951 56.048 -0.061 0.000 1.185 199 H CB 2.337 32.065 29.762 -0.057 0.000 1.882 199 H HN -0.346 nan 8.280 nan 0.000 0.543 200 P HA -0.085 nan 4.420 nan 0.000 0.219 200 P C 0.459 177.909 177.300 0.250 0.000 1.146 200 P CA 1.420 64.454 63.100 -0.110 0.000 0.808 200 P CB 0.160 31.668 31.700 -0.320 0.000 0.779 201 F N -1.850 118.232 119.950 0.221 0.000 2.727 201 F HA 0.246 4.773 4.527 -0.000 0.000 0.302 201 F C 1.653 177.481 175.800 0.048 0.000 1.097 201 F CA -0.925 57.150 58.000 0.125 0.000 1.330 201 F CB 0.166 39.257 39.000 0.152 0.000 1.084 201 F HN -0.126 nan 8.300 nan 0.000 0.578 202 G N 0.400 109.351 108.800 0.252 0.000 2.572 202 G HA2 0.471 4.431 3.960 -0.000 0.000 0.261 202 G HA3 0.471 4.431 3.960 -0.000 0.000 0.261 202 G C 0.239 175.176 174.900 0.062 0.000 1.197 202 G CA 0.438 45.614 45.100 0.126 0.000 0.870 202 G HN 0.452 nan 8.290 nan 0.000 0.548 203 G N -1.340 107.482 108.800 0.038 0.000 2.582 203 G HA2 0.550 4.510 3.960 -0.000 0.000 0.222 203 G HA3 0.550 4.510 3.960 -0.000 0.000 0.222 203 G C 0.555 175.466 174.900 0.019 0.000 1.311 203 G CA 0.454 45.568 45.100 0.024 0.000 0.915 203 G HN 2.923 nan 8.290 nan 0.000 0.528 204 G N -2.332 106.487 108.800 0.032 0.000 2.758 204 G HA2 0.423 4.383 3.960 -0.000 0.000 0.686 204 G HA3 0.423 4.383 3.960 -0.000 0.000 0.686 204 G C 1.317 176.263 174.900 0.075 0.000 1.389 204 G CA 0.827 45.971 45.100 0.074 0.000 0.845 204 G HN 2.411 nan 8.290 nan 0.000 0.572 205 G N -0.110 108.741 108.800 0.085 0.000 2.551 205 G HA2 0.399 4.359 3.960 -0.000 0.000 0.216 205 G HA3 0.399 4.359 3.960 -0.000 0.000 0.216 205 G C 0.823 175.754 174.900 0.052 0.000 1.137 205 G CA 1.401 46.532 45.100 0.053 0.000 0.798 205 G HN 1.163 nan 8.290 nan 0.000 0.536 206 R N -0.612 119.940 120.500 0.086 0.000 2.888 206 R HA 0.524 4.864 4.340 -0.000 0.000 0.264 206 R C -1.248 175.153 176.300 0.168 0.000 1.045 206 R CA -0.854 55.293 56.100 0.077 0.000 0.962 206 R CB 1.021 31.327 30.300 0.011 0.000 1.210 206 R HN -0.019 nan 8.270 nan 0.000 0.479 207 Q N 1.410 121.281 119.800 0.118 0.000 2.314 207 Q HA 0.244 4.584 4.340 -0.000 0.000 0.257 207 Q C -1.084 175.023 176.000 0.178 0.000 0.975 207 Q CA -0.161 55.712 55.803 0.117 0.000 0.933 207 Q CB 0.848 29.616 28.738 0.052 0.000 1.195 207 Q HN 0.788 nan 8.270 nan 0.000 0.426 208 H N 0.051 119.096 119.070 -0.043 0.000 3.024 208 H HA 0.469 5.025 4.556 -0.000 0.000 0.324 208 H C -3.043 172.204 175.328 -0.135 0.000 1.347 208 H CA -2.027 53.969 56.048 -0.086 0.000 1.182 208 H CB 0.810 30.529 29.762 -0.072 0.000 1.889 208 H HN 0.278 nan 8.280 nan 0.000 0.528 209 P HA 0.135 nan 4.420 nan 0.000 0.277 209 P C 0.649 177.656 177.300 -0.487 0.000 1.240 209 P CA -0.014 62.705 63.100 -0.636 0.000 0.798 209 P CB 1.416 32.425 31.700 -1.152 0.000 0.979 210 G N 1.242 109.860 108.800 -0.304 0.000 2.712 210 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.212 210 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.212 210 G C 0.598 175.458 174.900 -0.067 0.000 1.142 210 G CA 0.450 45.447 45.100 -0.173 0.000 0.789 210 G HN 0.437 nan 8.290 nan 0.000 0.535 211 K N -0.855 119.506 120.400 -0.065 0.000 2.466 211 K HA 0.376 4.696 4.320 -0.000 0.000 0.277 211 K C -2.728 173.846 176.600 -0.044 0.000 1.039 211 K CA -1.662 54.621 56.287 -0.007 0.000 0.904 211 K CB 2.020 34.558 32.500 0.064 0.000 1.506 211 K HN -0.208 nan 8.250 nan 0.000 0.441 212 P HA 0.109 nan 4.420 nan 0.000 0.271 212 P C -0.574 176.755 177.300 0.048 0.000 1.218 212 P CA -0.040 63.057 63.100 -0.005 0.000 0.780 212 P CB 0.743 32.453 31.700 0.017 0.000 0.901 213 K N 0.184 120.604 120.400 0.033 0.000 2.288 213 K HA 0.035 4.355 4.320 -0.000 0.000 0.201 213 K C 0.551 177.263 176.600 0.187 0.000 1.048 213 K CA 0.703 57.098 56.287 0.180 0.000 0.956 213 K CB -0.077 32.493 32.500 0.117 0.000 0.746 213 K HN 0.353 nan 8.250 nan 0.000 0.461 214 S N 1.863 117.625 115.700 0.104 0.000 2.423 214 S HA 0.123 4.593 4.470 -0.000 0.000 0.302 214 S C -0.179 174.464 174.600 0.071 0.000 1.143 214 S CA -0.405 57.842 58.200 0.078 0.000 1.080 214 S CB -0.010 63.221 63.200 0.051 0.000 1.081 214 S HN 0.106 nan 8.310 nan 0.000 0.522 215 I N 2.984 123.595 120.570 0.069 0.000 2.499 215 I HA 0.327 4.497 4.170 -0.000 0.000 0.296 215 I C 0.594 176.726 176.117 0.026 0.000 0.992 215 I CA 0.007 61.335 61.300 0.045 0.000 1.297 215 I CB 1.588 39.606 38.000 0.031 0.000 1.410 215 I HN 0.514 nan 8.210 nan 0.000 0.507 216 S N 5.366 121.076 115.700 0.017 0.000 2.579 216 S HA 0.163 4.633 4.470 -0.000 0.000 0.275 216 S C 1.399 176.002 174.600 0.004 0.000 1.345 216 S CA -0.167 58.039 58.200 0.010 0.000 1.031 216 S CB 0.618 63.822 63.200 0.007 0.000 0.892 216 S HN 0.672 nan 8.310 nan 0.000 0.529 217 R N 1.912 122.415 120.500 0.004 0.000 2.115 217 R HA -0.003 4.337 4.340 -0.000 0.000 0.230 217 R C 1.202 177.499 176.300 -0.005 0.000 1.111 217 R CA 1.155 57.255 56.100 0.000 0.000 0.976 217 R CB -0.935 29.366 30.300 0.002 0.000 0.870 217 R HN 0.678 nan 8.270 nan 0.000 0.445 218 N N 0.800 119.498 118.700 -0.004 0.000 2.550 218 N HA -0.035 4.705 4.740 -0.000 0.000 0.186 218 N C 0.265 175.768 175.510 -0.012 0.000 1.110 218 N CA 0.374 53.420 53.050 -0.007 0.000 0.912 218 N CB -0.067 38.418 38.487 -0.005 0.000 0.968 218 N HN 0.093 nan 8.380 nan 0.000 0.448 219 A N 2.802 125.613 122.820 -0.014 0.000 2.511 219 A HA 0.211 4.531 4.320 -0.000 0.000 0.242 219 A C -1.812 175.753 177.584 -0.032 0.000 1.069 219 A CA -0.772 51.251 52.037 -0.023 0.000 0.763 219 A CB -0.096 18.889 19.000 -0.026 0.000 1.001 219 A HN 0.053 nan 8.150 nan 0.000 0.498 220 P HA 0.274 nan 4.420 nan 0.000 0.276 220 P C -2.843 174.423 177.300 -0.057 0.000 1.244 220 P CA -1.667 61.408 63.100 -0.042 0.000 0.801 220 P CB 0.213 31.890 31.700 -0.039 0.000 1.006 221 P HA 0.078 nan 4.420 nan 0.000 0.266 221 P C 0.775 178.025 177.300 -0.083 0.000 1.215 221 P CA 0.854 63.912 63.100 -0.070 0.000 0.763 221 P CB 0.067 31.730 31.700 -0.062 0.000 0.806 222 G N 3.648 112.381 108.800 -0.111 0.000 2.480 222 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.193 222 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.193 222 G C 1.028 175.824 174.900 -0.174 0.000 1.004 222 G CA -0.006 45.015 45.100 -0.132 0.000 0.696 222 G HN 0.564 nan 8.290 nan 0.000 0.478 223 R N 0.418 120.829 120.500 -0.148 0.000 2.342 223 R HA 0.295 4.635 4.340 -0.000 0.000 0.204 223 R C 0.911 177.116 176.300 -0.157 0.000 0.882 223 R CA 0.184 56.191 56.100 -0.154 0.000 1.041 223 R CB 0.158 30.403 30.300 -0.092 0.000 1.188 223 R HN 0.092 nan 8.270 nan 0.000 0.598 224 K N 2.402 122.727 120.400 -0.125 0.000 2.110 224 K HA 0.103 4.423 4.320 -0.000 0.000 0.260 224 K C -0.837 175.687 176.600 -0.127 0.000 1.126 224 K CA -0.107 56.122 56.287 -0.097 0.000 1.005 224 K CB 0.207 32.669 32.500 -0.063 0.000 1.336 224 K HN 0.077 nan 8.250 nan 0.000 0.369 225 V N -0.301 119.513 119.914 -0.167 0.000 3.181 225 V HA 0.855 4.975 4.120 -0.000 0.000 0.308 225 V C 0.404 176.425 176.094 -0.122 0.000 1.214 225 V CA -0.125 62.053 62.300 -0.203 0.000 1.053 225 V CB 1.047 32.603 31.823 -0.446 0.000 1.069 225 V HN 0.811 nan 8.190 nan 0.000 0.441 226 G N 1.202 109.984 108.800 -0.030 0.000 2.509 226 G HA2 -0.166 3.793 3.960 -0.000 0.000 0.256 226 G HA3 -0.166 3.793 3.960 -0.000 0.000 0.256 226 G C -0.639 174.344 174.900 0.137 0.000 1.152 226 G CA 0.406 45.628 45.100 0.204 0.000 0.951 226 G HN 1.159 nan 8.290 nan 0.000 0.559 227 D N 1.805 122.294 120.400 0.148 0.000 2.468 227 D HA 0.423 5.063 4.640 -0.000 0.000 0.218 227 D C 0.732 177.071 176.300 0.065 0.000 1.155 227 D CA -0.053 54.003 54.000 0.093 0.000 0.924 227 D CB 0.184 41.036 40.800 0.087 0.000 1.029 227 D HN 0.520 nan 8.370 nan 0.000 0.515 228 I N 1.544 122.141 120.570 0.046 0.000 2.671 228 I HA -0.026 4.144 4.170 -0.000 0.000 0.285 228 I C 1.208 177.341 176.117 0.026 0.000 1.148 228 I CA -0.055 61.262 61.300 0.028 0.000 1.386 228 I CB 0.082 38.092 38.000 0.017 0.000 1.406 228 I HN 0.418 nan 8.210 nan 0.000 0.540 229 A N 4.588 127.423 122.820 0.024 0.000 2.704 229 A HA -0.201 4.119 4.320 -0.000 0.000 0.299 229 A C 0.896 178.493 177.584 0.022 0.000 1.507 229 A CA 0.774 52.823 52.037 0.021 0.000 0.776 229 A CB -2.143 16.866 19.000 0.014 0.000 1.027 229 A HN 0.925 nan 8.150 nan 0.000 0.475 230 S N -0.918 114.799 115.700 0.028 0.000 2.544 230 S HA 0.304 4.774 4.470 -0.000 0.000 0.290 230 S C 0.910 175.523 174.600 0.022 0.000 1.276 230 S CA 0.311 58.527 58.200 0.027 0.000 1.075 230 S CB 0.985 64.205 63.200 0.034 0.000 0.849 230 S HN 0.543 nan 8.310 nan 0.000 0.494 231 K N 2.261 122.672 120.400 0.018 0.000 2.228 231 K HA 0.017 4.337 4.320 -0.000 0.000 0.202 231 K C 0.857 177.466 176.600 0.015 0.000 1.051 231 K CA 0.801 57.097 56.287 0.015 0.000 0.960 231 K CB -0.091 32.417 32.500 0.012 0.000 0.743 231 K HN 0.887 nan 8.250 nan 0.000 0.458 232 R N -0.683 119.828 120.500 0.017 0.000 2.712 232 R HA 0.282 4.622 4.340 -0.000 0.000 0.272 232 R C -1.203 175.109 176.300 0.020 0.000 1.032 232 R CA -0.923 55.187 56.100 0.017 0.000 0.874 232 R CB 1.045 31.353 30.300 0.014 0.000 1.256 232 R HN -0.059 nan 8.270 nan 0.000 0.468 233 T N -2.052 112.514 114.554 0.019 0.000 2.838 233 T HA 0.845 5.195 4.350 -0.000 0.000 0.292 233 T C 0.498 175.208 174.700 0.018 0.000 1.113 233 T CA -0.316 61.797 62.100 0.022 0.000 1.008 233 T CB 1.524 70.407 68.868 0.024 0.000 1.259 233 T HN 1.601 nan 8.240 nan 0.000 0.520 234 G N 0.563 109.374 108.800 0.019 0.000 2.760 234 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.246 234 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.246 234 G C 0.128 175.037 174.900 0.015 0.000 1.359 234 G CA 0.050 45.159 45.100 0.016 0.000 0.861 234 G HN 0.893 nan 8.290 nan 0.000 0.541 235 R N 0.004 120.513 120.500 0.014 0.000 2.140 235 R HA 0.286 4.626 4.340 -0.000 0.000 0.200 235 R C 1.843 178.149 176.300 0.011 0.000 1.069 235 R CA 0.517 56.625 56.100 0.013 0.000 1.088 235 R CB -0.113 30.195 30.300 0.013 0.000 1.012 235 R HN 0.881 nan 8.270 nan 0.000 0.500 236 G N 0.269 109.075 108.800 0.009 0.000 2.616 236 G HA2 0.435 4.395 3.960 -0.000 0.000 0.268 236 G HA3 0.435 4.395 3.960 -0.000 0.000 0.268 236 G C 0.120 175.025 174.900 0.007 0.000 1.213 236 G CA 0.348 45.452 45.100 0.008 0.000 0.926 236 G HN 0.440 nan 8.290 nan 0.000 0.523 237 G N 0.000 108.804 108.800 0.006 0.000 5.446 237 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 237 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 237 G CA 0.000 45.103 45.100 0.006 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925