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 2nvl_1_H DATA FIRST_RESID 4 DATA SEQUENCE SIPLIGERFP EMEVTTDHGV IKLPDHYVSQ GKWFVLFSHP ADFTPVXTTE DATA SEQUENCE FVSFARRYED FQRLGVDLIG LSVDSVFSHI KWKEWIERHI GVRIPFPIIA DATA SEQUENCE DPQGTVARRL GLLHAESATH TVRGVFIVDA RGVIRTMLYY PMELGRLVDE DATA SEQUENCE ILRIVKALKL GDSLKRAVPA DWPNNEIIGE GLIVPPPTTE DQARARMESG DATA SEQUENCE QYRSLDWWFC WDTPASRDDV EEARRYLRRA AEKPAKLLYE EA 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.605 174.600 0.008 0.000 1.055 4 S CA 0.000 58.186 58.200 -0.024 0.000 1.107 4 S CB 0.000 63.188 63.200 -0.021 0.000 0.593 5 I N 0.694 121.281 120.570 0.028 0.000 2.945 5 I HA 0.678 4.830 4.170 -0.029 0.000 0.292 5 I C -2.251 173.924 176.117 0.097 0.000 1.093 5 I CA -1.881 59.482 61.300 0.105 0.000 1.336 5 I CB -0.105 37.990 38.000 0.158 0.000 1.435 5 I HN 0.197 nan 8.210 nan 0.000 0.593 6 P HA 0.414 nan 4.420 nan 0.000 0.273 6 P C -1.176 176.215 177.300 0.153 0.000 1.250 6 P CA -0.288 62.877 63.100 0.108 0.000 0.793 6 P CB 0.581 32.334 31.700 0.089 0.000 1.011 7 L N 0.366 121.653 121.223 0.108 0.000 2.370 7 L HA 0.465 4.788 4.340 -0.029 0.000 0.266 7 L C 0.116 177.036 176.870 0.083 0.000 1.002 7 L CA -1.054 53.840 54.840 0.091 0.000 0.818 7 L CB 1.444 43.535 42.059 0.053 0.000 1.325 7 L HN 0.264 nan 8.230 nan 0.000 0.418 8 I N 2.484 123.096 120.570 0.071 0.000 2.906 8 I HA -0.055 4.098 4.170 -0.029 0.000 0.302 8 I C 1.373 177.508 176.117 0.030 0.000 1.220 8 I CA 1.618 62.946 61.300 0.047 0.000 1.441 8 I CB 0.171 38.192 38.000 0.034 0.000 1.336 8 I HN 1.013 nan 8.210 nan 0.000 0.565 9 G N 4.305 113.115 108.800 0.018 0.000 2.217 9 G HA2 -0.256 3.687 3.960 -0.029 0.000 0.246 9 G HA3 -0.256 3.687 3.960 -0.029 0.000 0.246 9 G C 0.157 175.062 174.900 0.008 0.000 0.990 9 G CA -0.102 45.001 45.100 0.005 0.000 0.627 9 G HN 0.631 nan 8.290 nan 0.000 0.522 10 E N 0.395 120.610 120.200 0.024 0.000 2.277 10 E HA 0.539 4.872 4.350 -0.029 0.000 0.274 10 E C 0.789 177.410 176.600 0.035 0.000 1.022 10 E CA -0.916 55.499 56.400 0.025 0.000 0.853 10 E CB 0.545 30.263 29.700 0.030 0.000 1.086 10 E HN 0.300 nan 8.360 nan 0.000 0.397 11 R N 2.853 123.373 120.500 0.032 0.000 2.585 11 R HA -0.028 4.295 4.340 -0.029 0.000 0.275 11 R C -0.487 175.870 176.300 0.095 0.000 1.018 11 R CA -0.059 56.078 56.100 0.062 0.000 1.072 11 R CB 0.253 30.583 30.300 0.050 0.000 0.953 11 R HN 0.445 nan 8.270 nan 0.000 0.419 12 F N 7.259 127.214 119.950 0.008 0.000 2.578 12 F HA 0.114 4.622 4.527 -0.031 0.000 0.376 12 F C -1.543 174.270 175.800 0.022 0.000 1.085 12 F CA -1.591 56.421 58.000 0.021 0.000 1.260 12 F CB 0.499 39.542 39.000 0.072 0.000 1.095 12 F HN 0.469 nan 8.300 nan 0.000 0.573 13 P HA -0.056 nan 4.420 nan 0.000 0.263 13 P C -0.803 176.462 177.300 -0.058 0.000 1.195 13 P CA 0.023 62.973 63.100 -0.249 0.000 0.762 13 P CB 0.614 32.108 31.700 -0.343 0.000 0.799 14 E N 3.978 124.193 120.200 0.025 0.000 2.529 14 E HA 0.180 4.513 4.350 -0.029 0.000 0.259 14 E C 0.099 176.725 176.600 0.043 0.000 0.966 14 E CA 0.716 57.156 56.400 0.067 0.000 0.937 14 E CB -0.143 29.580 29.700 0.039 0.000 0.923 14 E HN 0.459 nan 8.360 nan 0.000 0.468 15 M N 1.224 120.866 119.600 0.071 0.000 2.569 15 M HA 0.404 4.867 4.480 -0.029 0.000 0.287 15 M C -1.187 175.131 176.300 0.029 0.000 1.130 15 M CA -0.759 54.567 55.300 0.042 0.000 0.885 15 M CB 1.587 34.213 32.600 0.043 0.000 1.759 15 M HN 0.175 nan 8.290 nan 0.000 0.515 16 E N 1.864 122.066 120.200 0.003 0.000 2.231 16 E HA 0.716 5.048 4.350 -0.029 0.000 0.277 16 E C -1.106 175.481 176.600 -0.023 0.000 0.999 16 E CA -0.718 55.670 56.400 -0.019 0.000 0.827 16 E CB 2.639 32.325 29.700 -0.023 0.000 1.101 16 E HN 0.632 nan 8.360 nan 0.000 0.393 17 V N -0.199 119.686 119.914 -0.048 0.000 3.049 17 V HA 0.572 4.675 4.120 -0.029 0.000 0.309 17 V C -0.500 175.552 176.094 -0.070 0.000 1.148 17 V CA -0.776 61.496 62.300 -0.047 0.000 0.990 17 V CB 2.014 33.814 31.823 -0.040 0.000 1.039 17 V HN 0.534 nan 8.190 nan 0.000 0.430 18 T N 3.166 117.686 114.554 -0.058 0.000 2.767 18 T HA 0.720 5.053 4.350 -0.029 0.000 0.284 18 T C 0.158 174.818 174.700 -0.066 0.000 0.973 18 T CA 0.174 62.232 62.100 -0.071 0.000 0.996 18 T CB 1.150 69.976 68.868 -0.071 0.000 0.927 18 T HN 1.310 nan 8.240 nan 0.000 0.456 19 T N -1.230 113.276 114.554 -0.080 0.000 2.930 19 T HA 0.383 4.716 4.350 -0.029 0.000 0.290 19 T C 0.690 175.360 174.700 -0.050 0.000 1.052 19 T CA -0.915 61.144 62.100 -0.068 0.000 1.017 19 T CB 1.384 70.170 68.868 -0.136 0.000 1.137 19 T HN 0.447 nan 8.240 nan 0.000 0.511 20 D N -0.884 119.503 120.400 -0.021 0.000 2.403 20 D HA -0.105 4.517 4.640 -0.029 0.000 0.227 20 D C 0.907 177.308 176.300 0.168 0.000 0.995 20 D CA 0.914 54.929 54.000 0.027 0.000 0.928 20 D CB -0.701 40.136 40.800 0.061 0.000 0.887 20 D HN 0.873 nan 8.370 nan 0.000 0.529 21 H N -1.340 117.689 119.070 -0.069 0.000 2.755 21 H HA 0.455 4.994 4.556 -0.028 0.000 0.273 21 H C 0.986 176.264 175.328 -0.082 0.000 1.055 21 H CA -0.318 55.688 56.048 -0.070 0.000 1.191 21 H CB 1.069 30.791 29.762 -0.066 0.000 1.536 21 H HN 0.291 nan 8.280 nan 0.000 0.529 22 G N 0.618 109.431 108.800 0.022 0.000 2.331 22 G HA2 -0.118 3.825 3.960 -0.029 0.000 0.402 22 G HA3 -0.118 3.825 3.960 -0.029 0.000 0.402 22 G C -1.314 173.536 174.900 -0.084 0.000 1.275 22 G CA -0.744 44.334 45.100 -0.038 0.000 1.003 22 G HN 0.038 nan 8.290 nan 0.000 0.500 23 V N 1.170 121.029 119.914 -0.091 0.000 2.607 23 V HA 0.721 4.824 4.120 -0.029 0.000 0.289 23 V C 0.928 176.923 176.094 -0.165 0.000 1.053 23 V CA 0.470 62.705 62.300 -0.109 0.000 0.996 23 V CB 0.805 32.584 31.823 -0.073 0.000 0.995 23 V HN 1.224 nan 8.190 nan 0.000 0.476 24 I N 0.825 121.279 120.570 -0.194 0.000 3.004 24 I HA 0.692 4.845 4.170 -0.029 0.000 0.305 24 I C -1.115 174.894 176.117 -0.181 0.000 1.312 24 I CA -1.326 59.808 61.300 -0.276 0.000 0.992 24 I CB 2.407 40.051 38.000 -0.594 0.000 1.282 24 I HN 0.429 nan 8.210 nan 0.000 0.449 25 K N 4.088 124.403 120.400 -0.141 0.000 2.211 25 K HA 0.682 4.985 4.320 -0.029 0.000 0.275 25 K C -1.539 175.017 176.600 -0.074 0.000 1.024 25 K CA -0.312 55.935 56.287 -0.067 0.000 0.887 25 K CB 1.154 33.636 32.500 -0.030 0.000 1.084 25 K HN 0.690 nan 8.250 nan 0.000 0.463 26 L N 7.015 128.226 121.223 -0.020 0.000 2.325 26 L HA 0.490 4.813 4.340 -0.029 0.000 0.278 26 L C -1.565 175.416 176.870 0.186 0.000 1.023 26 L CA -2.077 52.768 54.840 0.009 0.000 0.811 26 L CB 1.976 44.045 42.059 0.017 0.000 1.249 26 L HN 0.664 nan 8.230 nan 0.000 0.431 27 P HA 0.035 nan 4.420 nan 0.000 0.255 27 P C 0.230 177.595 177.300 0.108 0.000 1.248 27 P CA 0.154 63.361 63.100 0.178 0.000 0.807 27 P CB 0.366 32.284 31.700 0.362 0.000 1.150 28 D N -0.061 120.374 120.400 0.058 0.000 2.149 28 D HA -0.233 4.390 4.640 -0.029 0.000 0.194 28 D C 1.839 178.113 176.300 -0.042 0.000 1.001 28 D CA 1.454 55.465 54.000 0.019 0.000 0.849 28 D CB -1.199 39.608 40.800 0.012 0.000 0.939 28 D HN 0.331 nan 8.370 nan 0.000 0.449 29 H N -1.290 117.630 119.070 -0.251 0.000 2.422 29 H HA -0.144 4.394 4.556 -0.029 0.000 0.298 29 H C 1.396 176.429 175.328 -0.493 0.000 1.098 29 H CA 1.636 57.425 56.048 -0.432 0.000 1.315 29 H CB -0.110 29.250 29.762 -0.670 0.000 1.382 29 H HN 0.325 nan 8.280 nan 0.000 0.523 30 Y N -1.950 118.269 120.300 -0.134 0.000 2.396 30 Y HA 0.004 4.538 4.550 -0.027 0.000 0.292 30 Y C 2.619 178.518 175.900 -0.002 0.000 1.128 30 Y CA 0.521 58.572 58.100 -0.082 0.000 1.194 30 Y CB -0.037 38.432 38.460 0.014 0.000 1.124 30 Y HN -0.013 nan 8.280 nan 0.000 0.543 31 V N -0.366 119.641 119.914 0.155 0.000 2.278 31 V HA -0.355 3.748 4.120 -0.029 0.000 0.251 31 V C 2.193 178.306 176.094 0.031 0.000 1.062 31 V CA 2.358 64.709 62.300 0.086 0.000 1.038 31 V CB -0.934 30.930 31.823 0.068 0.000 0.646 31 V HN 0.359 nan 8.190 nan 0.000 0.447 32 S N -0.811 114.878 115.700 -0.019 0.000 2.419 32 S HA -0.263 4.190 4.470 -0.029 0.000 0.235 32 S C 1.771 176.341 174.600 -0.050 0.000 1.019 32 S CA 1.476 59.648 58.200 -0.046 0.000 0.982 32 S CB -0.307 62.836 63.200 -0.095 0.000 0.789 32 S HN 0.730 nan 8.310 nan 0.000 0.490 33 Q N -0.462 119.305 119.800 -0.055 0.000 2.319 33 Q HA 0.287 4.610 4.340 -0.029 0.000 0.202 33 Q C 1.220 177.246 176.000 0.043 0.000 0.896 33 Q CA 0.275 56.062 55.803 -0.026 0.000 0.942 33 Q CB 0.512 29.217 28.738 -0.055 0.000 1.083 33 Q HN 0.566 nan 8.270 nan 0.000 0.510 34 G N 1.536 110.375 108.800 0.064 0.000 2.143 34 G HA2 -0.225 3.717 3.960 -0.029 0.000 0.248 34 G HA3 -0.225 3.717 3.960 -0.029 0.000 0.248 34 G C -0.091 174.908 174.900 0.165 0.000 0.991 34 G CA 0.077 45.235 45.100 0.096 0.000 0.689 34 G HN 0.010 nan 8.290 nan 0.000 0.522 35 K N -0.700 119.820 120.400 0.200 0.000 2.138 35 K HA 0.509 4.811 4.320 -0.029 0.000 0.263 35 K C 0.064 176.874 176.600 0.349 0.000 0.965 35 K CA -0.957 55.501 56.287 0.285 0.000 0.868 35 K CB 0.921 33.594 32.500 0.289 0.000 1.083 35 K HN 0.168 nan 8.250 nan 0.000 0.443 36 W N 2.742 124.083 121.300 0.069 0.000 2.215 36 W HA 0.318 4.959 4.660 -0.032 0.000 0.342 36 W C 0.434 176.945 176.519 -0.013 0.000 1.237 36 W CA -0.087 57.258 57.345 -0.001 0.000 1.283 36 W CB 0.196 29.635 29.460 -0.035 0.000 1.131 36 W HN 0.472 nan 8.180 nan 0.000 0.606 37 F N -1.028 118.880 119.950 -0.070 0.000 2.626 37 F HA 0.762 5.273 4.527 -0.027 0.000 0.311 37 F C -1.402 174.272 175.800 -0.211 0.000 1.088 37 F CA -1.799 55.998 58.000 -0.339 0.000 0.949 37 F CB 0.633 39.064 39.000 -0.948 0.000 1.322 37 F HN -0.072 nan 8.300 nan 0.000 0.461 38 V N 3.563 123.411 119.914 -0.111 0.000 2.334 38 V HA 0.350 4.452 4.120 -0.029 0.000 0.281 38 V C -0.392 175.649 176.094 -0.089 0.000 1.016 38 V CA -0.617 61.628 62.300 -0.093 0.000 0.832 38 V CB 1.272 33.043 31.823 -0.087 0.000 0.999 38 V HN 0.850 nan 8.190 nan 0.000 0.439 39 L N 7.406 128.632 121.223 0.005 0.000 2.260 39 L HA 0.636 4.958 4.340 -0.029 0.000 0.289 39 L C -0.840 176.019 176.870 -0.018 0.000 1.057 39 L CA -0.319 54.473 54.840 -0.080 0.000 0.811 39 L CB 0.399 42.495 42.059 0.061 0.000 1.184 39 L HN 0.678 nan 8.230 nan 0.000 0.429 40 F N 2.513 122.375 119.950 -0.146 0.000 2.507 40 F HA 0.740 5.250 4.527 -0.029 0.000 0.325 40 F C -0.052 175.624 175.800 -0.207 0.000 1.116 40 F CA -0.838 57.051 58.000 -0.185 0.000 0.930 40 F CB 1.147 39.958 39.000 -0.316 0.000 1.146 40 F HN 0.385 nan 8.300 nan 0.000 0.447 41 S N 2.008 117.656 115.700 -0.087 0.000 2.638 41 S HA 0.654 5.107 4.470 -0.029 0.000 0.298 41 S C -1.276 173.109 174.600 -0.357 0.000 1.111 41 S CA -0.650 57.478 58.200 -0.120 0.000 1.027 41 S CB 1.293 64.536 63.200 0.072 0.000 1.064 41 S HN 0.800 nan 8.310 nan 0.000 0.525 42 H N 0.428 119.627 119.070 0.215 0.000 2.865 42 H HA 0.336 4.876 4.556 -0.028 0.000 0.362 42 H C -2.343 173.079 175.328 0.156 0.000 1.114 42 H CA -1.616 54.543 56.048 0.185 0.000 1.208 42 H CB 1.930 31.817 29.762 0.208 0.000 1.727 42 H HN 0.375 nan 8.280 nan 0.000 0.534 43 P HA -0.031 nan 4.420 nan 0.000 0.215 43 P C -0.119 177.300 177.300 0.199 0.000 1.153 43 P CA 1.253 64.470 63.100 0.194 0.000 0.853 43 P CB 0.725 32.472 31.700 0.079 0.000 0.788 44 A N -1.823 121.025 122.820 0.047 0.000 2.599 44 A HA 0.423 4.726 4.320 -0.029 0.000 0.294 44 A C -1.546 175.823 177.584 -0.359 0.000 1.055 44 A CA -0.691 51.323 52.037 -0.037 0.000 0.683 44 A CB 0.256 19.175 19.000 -0.134 0.000 1.278 44 A HN -0.195 nan 8.150 nan 0.000 0.412 45 D N -0.118 119.990 120.400 -0.486 0.000 2.368 45 D HA 0.503 5.126 4.640 -0.029 0.000 0.240 45 D C 0.195 175.752 176.300 -1.239 0.000 1.169 45 D CA 0.769 53.953 54.000 -1.360 0.000 0.906 45 D CB -0.208 40.252 40.800 -0.566 0.000 1.187 45 D HN 0.569 nan 8.370 nan 0.000 0.435 46 F N -1.376 117.331 119.950 -2.071 0.000 3.071 46 F HA -0.244 4.265 4.527 -0.029 0.000 0.295 46 F C 0.240 175.622 175.800 -0.696 0.000 0.919 46 F CA 0.481 57.809 58.000 -1.121 0.000 1.050 46 F CB -1.957 36.626 39.000 -0.695 0.000 1.040 46 F HN 0.221 nan 8.300 nan 0.000 0.692 47 T N -2.555 111.692 114.554 -0.512 0.000 2.876 47 T HA 0.506 4.839 4.350 -0.029 0.000 0.289 47 T C -1.326 173.304 174.700 -0.117 0.000 1.014 47 T CA -1.606 60.337 62.100 -0.260 0.000 0.986 47 T CB 2.851 71.573 68.868 -0.243 0.000 1.021 47 T HN -0.165 nan 8.240 nan 0.000 0.458 48 P HA -0.017 nan 4.420 nan 0.000 0.214 48 P C 1.035 178.349 177.300 0.024 0.000 1.162 48 P CA 0.378 63.470 63.100 -0.014 0.000 0.874 48 P CB -0.083 31.605 31.700 -0.021 0.000 0.784 52 T N 1.391 116.001 114.554 0.093 0.000 2.833 52 T HA -0.026 4.307 4.350 -0.029 0.000 0.269 52 T C 1.536 176.303 174.700 0.112 0.000 1.054 52 T CA 1.687 63.849 62.100 0.103 0.000 1.135 52 T CB -0.270 68.645 68.868 0.077 0.000 0.869 52 T HN 0.469 nan 8.240 nan 0.000 0.466 53 E N 0.235 120.508 120.200 0.122 0.000 2.047 53 E HA -0.020 4.313 4.350 -0.029 0.000 0.191 53 E C 1.929 178.770 176.600 0.402 0.000 0.987 53 E CA 0.934 57.456 56.400 0.204 0.000 0.799 53 E CB -0.254 29.614 29.700 0.280 0.000 0.752 53 E HN 0.399 nan 8.360 nan 0.000 0.449 54 F N 0.848 120.881 119.950 0.140 0.000 2.126 54 F HA -0.174 4.335 4.527 -0.030 0.000 0.299 54 F C 2.331 178.255 175.800 0.207 0.000 1.096 54 F CA 0.617 58.732 58.000 0.192 0.000 1.255 54 F CB -0.875 38.039 39.000 -0.143 0.000 0.997 54 F HN -0.124 nan 8.300 nan 0.000 0.479 55 V N -1.251 118.848 119.914 0.309 0.000 2.427 55 V HA -0.247 3.856 4.120 -0.029 0.000 0.248 55 V C 2.552 178.759 176.094 0.189 0.000 1.051 55 V CA 1.893 64.315 62.300 0.204 0.000 1.048 55 V CB -0.829 31.087 31.823 0.155 0.000 0.666 55 V HN 0.391 nan 8.190 nan 0.000 0.456 56 S N -0.763 115.029 115.700 0.154 0.000 2.371 56 S HA -0.124 4.329 4.470 -0.029 0.000 0.224 56 S C 1.914 176.543 174.600 0.049 0.000 1.029 56 S CA 1.293 59.520 58.200 0.044 0.000 0.978 56 S CB -0.412 62.749 63.200 -0.066 0.000 0.833 56 S HN 0.509 nan 8.310 nan 0.000 0.466 57 F N 1.891 121.884 119.950 0.072 0.000 2.134 57 F HA -0.024 4.486 4.527 -0.030 0.000 0.299 57 F C 2.689 178.659 175.800 0.282 0.000 1.097 57 F CA 1.014 59.055 58.000 0.068 0.000 1.264 57 F CB -0.550 38.298 39.000 -0.253 0.000 1.001 57 F HN 0.309 nan 8.300 nan 0.000 0.479 58 A N -0.049 123.098 122.820 0.546 0.000 1.908 58 A HA -0.255 4.048 4.320 -0.029 0.000 0.218 58 A C 2.072 179.829 177.584 0.288 0.000 1.181 58 A CA 1.815 54.084 52.037 0.388 0.000 0.627 58 A CB -0.614 18.490 19.000 0.173 0.000 0.818 58 A HN 0.214 nan 8.150 nan 0.000 0.445 59 R N -0.493 120.136 120.500 0.216 0.000 2.127 59 R HA -0.011 4.312 4.340 -0.029 0.000 0.238 59 R C 1.837 178.239 176.300 0.171 0.000 1.134 59 R CA 1.530 57.721 56.100 0.152 0.000 0.975 59 R CB -0.305 30.052 30.300 0.095 0.000 0.865 59 R HN 0.573 nan 8.270 nan 0.000 0.447 60 R N -1.451 119.184 120.500 0.225 0.000 2.359 60 R HA 0.079 4.402 4.340 -0.029 0.000 0.231 60 R C 0.942 177.457 176.300 0.358 0.000 0.913 60 R CA -0.110 56.101 56.100 0.186 0.000 1.075 60 R CB 0.014 30.354 30.300 0.066 0.000 1.087 60 R HN 0.199 nan 8.270 nan 0.000 0.515 61 Y N 1.942 122.428 120.300 0.311 0.000 2.114 61 Y HA -0.301 4.231 4.550 -0.029 0.000 0.282 61 Y C 1.932 177.989 175.900 0.261 0.000 1.165 61 Y CA 1.901 60.210 58.100 0.347 0.000 1.148 61 Y CB 0.177 38.801 38.460 0.275 0.000 0.972 61 Y HN -0.038 nan 8.280 nan 0.000 0.504 62 E N 0.159 120.517 120.200 0.263 0.000 2.110 62 E HA -0.168 4.165 4.350 -0.029 0.000 0.193 62 E C 1.817 178.439 176.600 0.037 0.000 0.988 62 E CA 1.483 57.959 56.400 0.127 0.000 0.804 62 E CB -0.331 29.449 29.700 0.134 0.000 0.745 62 E HN 0.484 nan 8.360 nan 0.000 0.458 63 D N -0.746 119.654 120.400 0.001 0.000 2.144 63 D HA -0.150 4.473 4.640 -0.029 0.000 0.199 63 D C 1.651 177.815 176.300 -0.226 0.000 0.984 63 D CA 0.851 54.780 54.000 -0.118 0.000 0.834 63 D CB -0.258 40.407 40.800 -0.224 0.000 0.955 63 D HN 0.221 nan 8.370 nan 0.000 0.465 64 F N 1.302 121.195 119.950 -0.095 0.000 2.128 64 F HA -0.115 4.393 4.527 -0.032 0.000 0.295 64 F C 2.678 178.381 175.800 -0.162 0.000 1.100 64 F CA 0.758 58.673 58.000 -0.142 0.000 1.260 64 F CB -0.199 38.715 39.000 -0.144 0.000 1.009 64 F HN -0.133 nan 8.300 nan 0.000 0.476 65 Q N 0.453 120.231 119.800 -0.037 0.000 2.077 65 Q HA -0.238 4.085 4.340 -0.029 0.000 0.206 65 Q C 2.253 178.241 176.000 -0.021 0.000 0.989 65 Q CA 1.595 57.358 55.803 -0.066 0.000 0.853 65 Q CB -0.691 27.995 28.738 -0.088 0.000 0.907 65 Q HN 0.462 nan 8.270 nan 0.000 0.418 66 R N 0.389 120.878 120.500 -0.018 0.000 2.159 66 R HA -0.069 4.254 4.340 -0.029 0.000 0.237 66 R C 2.114 178.395 176.300 -0.032 0.000 1.131 66 R CA 0.784 56.876 56.100 -0.014 0.000 0.982 66 R CB -0.234 30.063 30.300 -0.005 0.000 0.868 66 R HN 0.228 nan 8.270 nan 0.000 0.453 67 L N -0.273 120.915 121.223 -0.058 0.000 2.599 67 L HA 0.151 4.474 4.340 -0.029 0.000 0.230 67 L C 0.862 177.661 176.870 -0.118 0.000 1.141 67 L CA 0.238 55.012 54.840 -0.109 0.000 0.877 67 L CB 0.174 42.132 42.059 -0.169 0.000 1.009 67 L HN 0.389 nan 8.230 nan 0.000 0.447 68 G N 0.670 109.446 108.800 -0.040 0.000 2.225 68 G HA2 -0.218 3.724 3.960 -0.029 0.000 0.264 68 G HA3 -0.218 3.724 3.960 -0.029 0.000 0.264 68 G C -0.242 174.693 174.900 0.057 0.000 1.060 68 G CA 0.085 45.191 45.100 0.010 0.000 0.833 68 G HN 0.133 nan 8.290 nan 0.000 0.498 69 V N 0.250 120.198 119.914 0.056 0.000 2.525 69 V HA 0.488 4.591 4.120 -0.029 0.000 0.299 69 V C -0.595 175.515 176.094 0.026 0.000 1.034 69 V CA -1.161 61.203 62.300 0.106 0.000 0.863 69 V CB 1.972 33.894 31.823 0.166 0.000 0.999 69 V HN 0.246 nan 8.190 nan 0.000 0.423 70 D N 3.556 123.941 120.400 -0.024 0.000 2.253 70 D HA 0.643 5.266 4.640 -0.029 0.000 0.249 70 D C -0.354 175.782 176.300 -0.273 0.000 1.049 70 D CA -0.125 53.800 54.000 -0.126 0.000 0.929 70 D CB 1.956 42.717 40.800 -0.064 0.000 1.176 70 D HN 0.317 nan 8.370 nan 0.000 0.437 71 L N 1.561 122.627 121.223 -0.262 0.000 2.325 71 L HA 0.616 4.939 4.340 -0.029 0.000 0.278 71 L C -0.196 176.440 176.870 -0.389 0.000 1.023 71 L CA -0.813 53.771 54.840 -0.426 0.000 0.811 71 L CB 1.745 43.419 42.059 -0.642 0.000 1.249 71 L HN 0.211 nan 8.230 nan 0.000 0.431 72 I N 0.957 121.156 120.570 -0.619 0.000 2.644 72 I HA 0.606 4.759 4.170 -0.029 0.000 0.291 72 I C -0.154 175.311 176.117 -1.087 0.000 1.180 72 I CA -0.177 60.776 61.300 -0.580 0.000 1.040 72 I CB 1.911 39.706 38.000 -0.343 0.000 1.255 72 I HN 0.631 nan 8.210 nan 0.000 0.422 73 G N 6.779 115.037 108.800 -0.904 0.000 2.531 73 G HA2 0.644 4.586 3.960 -0.029 0.000 0.313 73 G HA3 0.644 4.586 3.960 -0.029 0.000 0.313 73 G C -1.544 173.190 174.900 -0.277 0.000 1.238 73 G CA -0.505 44.093 45.100 -0.835 0.000 0.994 73 G HN 0.482 nan 8.290 nan 0.000 0.493 74 L N 0.045 121.258 121.223 -0.017 0.000 2.526 74 L HA 0.765 5.088 4.340 -0.029 0.000 0.263 74 L C -0.973 176.041 176.870 0.240 0.000 0.943 74 L CA -0.570 54.319 54.840 0.083 0.000 0.859 74 L CB 1.344 43.425 42.059 0.036 0.000 1.313 74 L HN 0.768 nan 8.230 nan 0.000 0.406 75 S N 3.357 119.221 115.700 0.273 0.000 2.556 75 S HA 0.701 5.154 4.470 -0.029 0.000 0.271 75 S C -1.226 173.568 174.600 0.324 0.000 1.135 75 S CA -0.413 57.985 58.200 0.331 0.000 0.858 75 S CB 1.926 65.343 63.200 0.363 0.000 1.114 75 S HN 0.441 nan 8.310 nan 0.000 0.468 76 V N 4.167 124.239 119.914 0.263 0.000 2.222 76 V HA 0.507 4.609 4.120 -0.029 0.000 0.253 76 V C -0.438 175.770 176.094 0.191 0.000 1.210 76 V CA -0.054 62.356 62.300 0.183 0.000 1.079 76 V CB -0.570 31.329 31.823 0.127 0.000 1.265 76 V HN 0.763 nan 8.190 nan 0.000 0.494 77 D N 0.841 121.359 120.400 0.196 0.000 2.685 77 D HA 0.235 4.858 4.640 -0.029 0.000 0.236 77 D C -0.261 175.975 176.300 -0.107 0.000 1.233 77 D CA -0.227 53.851 54.000 0.130 0.000 0.760 77 D CB 2.593 43.542 40.800 0.247 0.000 1.410 77 D HN 0.466 nan 8.370 nan 0.000 0.439 78 S N -0.440 115.197 115.700 -0.105 0.000 2.596 78 S HA 0.086 4.539 4.470 -0.029 0.000 0.260 78 S C 1.284 175.578 174.600 -0.511 0.000 1.336 78 S CA -0.414 57.670 58.200 -0.192 0.000 0.993 78 S CB 1.256 64.495 63.200 0.064 0.000 0.923 78 S HN 0.283 nan 8.310 nan 0.000 0.567 79 V N 1.346 120.912 119.914 -0.581 0.000 2.626 79 V HA -0.028 4.075 4.120 -0.029 0.000 0.252 79 V C 1.660 177.496 176.094 -0.430 0.000 1.067 79 V CA 1.642 63.580 62.300 -0.604 0.000 1.081 79 V CB -1.126 30.339 31.823 -0.597 0.000 0.686 79 V HN 0.827 nan 8.190 nan 0.000 0.468 80 F N 0.194 120.139 119.950 -0.007 0.000 2.206 80 F HA -0.091 4.419 4.527 -0.028 0.000 0.298 80 F C 2.656 178.541 175.800 0.142 0.000 1.090 80 F CA 1.380 59.422 58.000 0.069 0.000 1.323 80 F CB -0.974 38.060 39.000 0.057 0.000 1.028 80 F HN 0.064 nan 8.300 nan 0.000 0.492 81 S N -0.656 115.216 115.700 0.286 0.000 2.359 81 S HA -0.229 4.224 4.470 -0.029 0.000 0.224 81 S C 1.747 176.592 174.600 0.408 0.000 1.035 81 S CA 1.538 59.952 58.200 0.357 0.000 1.018 81 S CB -0.578 62.811 63.200 0.315 0.000 0.876 81 S HN 0.369 nan 8.310 nan 0.000 0.448 82 H N 1.450 120.650 119.070 0.217 0.000 2.319 82 H HA -0.031 4.508 4.556 -0.028 0.000 0.297 82 H C 2.073 177.510 175.328 0.181 0.000 1.097 82 H CA 1.320 57.507 56.048 0.232 0.000 1.285 82 H CB -0.762 29.075 29.762 0.124 0.000 1.368 82 H HN 0.380 nan 8.280 nan 0.000 0.495 83 I N 0.169 120.906 120.570 0.278 0.000 2.252 83 I HA -0.208 3.945 4.170 -0.029 0.000 0.245 83 I C 2.270 178.534 176.117 0.245 0.000 1.102 83 I CA 0.910 62.331 61.300 0.201 0.000 1.385 83 I CB -0.171 37.928 38.000 0.165 0.000 1.064 83 I HN 0.057 nan 8.210 nan 0.000 0.414 84 K N 0.211 120.808 120.400 0.327 0.000 2.063 84 K HA -0.242 4.060 4.320 -0.029 0.000 0.208 84 K C 1.788 178.668 176.600 0.467 0.000 1.048 84 K CA 1.433 57.974 56.287 0.424 0.000 0.928 84 K CB -0.712 32.126 32.500 0.563 0.000 0.713 84 K HN 0.438 nan 8.250 nan 0.000 0.442 85 W N 2.486 123.766 121.300 -0.033 0.000 2.379 85 W HA -0.097 4.544 4.660 -0.031 0.000 0.307 85 W C 1.729 178.248 176.519 0.001 0.000 1.200 85 W CA 1.169 58.250 57.345 -0.439 0.000 1.297 85 W CB -0.368 28.658 29.460 -0.723 0.000 1.140 85 W HN 0.000 nan 8.180 nan 0.000 0.507 86 K N -0.055 120.382 120.400 0.062 0.000 2.063 86 K HA -0.244 4.059 4.320 -0.029 0.000 0.208 86 K C 2.047 178.690 176.600 0.072 0.000 1.048 86 K CA 1.857 58.111 56.287 -0.055 0.000 0.928 86 K CB -0.507 31.931 32.500 -0.104 0.000 0.713 86 K HN 0.253 nan 8.250 nan 0.000 0.442 87 E N -0.151 120.150 120.200 0.168 0.000 2.106 87 E HA -0.199 4.134 4.350 -0.029 0.000 0.192 87 E C 1.817 178.569 176.600 0.253 0.000 0.984 87 E CA 0.824 57.326 56.400 0.171 0.000 0.806 87 E CB -0.087 29.728 29.700 0.192 0.000 0.750 87 E HN 0.388 nan 8.360 nan 0.000 0.458 88 W N 1.332 122.778 121.300 0.243 0.000 2.333 88 W HA -0.198 4.445 4.660 -0.029 0.000 0.316 88 W C 1.908 178.606 176.519 0.298 0.000 1.215 88 W CA 1.793 59.356 57.345 0.364 0.000 1.278 88 W CB -0.222 29.522 29.460 0.474 0.000 1.154 88 W HN 0.008 nan 8.180 nan 0.000 0.486 89 I N 0.364 121.266 120.570 0.554 0.000 2.127 89 I HA -0.341 3.812 4.170 -0.029 0.000 0.241 89 I C 2.490 178.637 176.117 0.051 0.000 1.075 89 I CA 2.119 63.632 61.300 0.354 0.000 1.334 89 I CB -0.937 37.182 38.000 0.197 0.000 1.040 89 I HN 0.119 nan 8.210 nan 0.000 0.405 90 E N 1.241 121.451 120.200 0.017 0.000 2.118 90 E HA -0.294 4.039 4.350 -0.029 0.000 0.195 90 E C 2.377 178.913 176.600 -0.108 0.000 0.992 90 E CA 1.356 57.729 56.400 -0.046 0.000 0.804 90 E CB -0.008 29.666 29.700 -0.044 0.000 0.741 90 E HN 0.328 nan 8.360 nan 0.000 0.458 91 R N -0.791 119.619 120.500 -0.150 0.000 2.075 91 R HA -0.088 4.235 4.340 -0.029 0.000 0.226 91 R C 2.116 178.115 176.300 -0.501 0.000 1.114 91 R CA 1.422 57.344 56.100 -0.295 0.000 0.972 91 R CB -0.082 30.032 30.300 -0.310 0.000 0.869 91 R HN 0.354 nan 8.270 nan 0.000 0.437 92 H N -0.789 117.941 119.070 -0.567 0.000 2.520 92 H HA 0.102 4.641 4.556 -0.029 0.000 0.279 92 H C 1.759 176.875 175.328 -0.353 0.000 0.990 92 H CA 1.078 56.748 56.048 -0.629 0.000 1.288 92 H CB 0.598 29.580 29.762 -1.301 0.000 1.446 92 H HN 0.255 nan 8.280 nan 0.000 0.538 93 I N -0.706 119.777 120.570 -0.145 0.000 3.939 93 I HA 0.106 4.259 4.170 -0.029 0.000 0.313 93 I C 1.391 177.493 176.117 -0.025 0.000 1.274 93 I CA 0.528 61.820 61.300 -0.013 0.000 1.301 93 I CB 0.751 38.810 38.000 0.099 0.000 1.105 93 I HN 0.254 nan 8.210 nan 0.000 0.427 94 G N 2.028 110.790 108.800 -0.064 0.000 2.143 94 G HA2 -0.213 3.730 3.960 -0.029 0.000 0.248 94 G HA3 -0.213 3.730 3.960 -0.029 0.000 0.248 94 G C 0.073 174.953 174.900 -0.033 0.000 0.991 94 G CA 0.066 45.133 45.100 -0.056 0.000 0.689 94 G HN 0.178 nan 8.290 nan 0.000 0.522 95 V N 1.255 121.157 119.914 -0.020 0.000 2.417 95 V HA 0.518 4.621 4.120 -0.029 0.000 0.291 95 V C 0.842 176.904 176.094 -0.053 0.000 1.024 95 V CA -1.151 61.138 62.300 -0.018 0.000 0.861 95 V CB 1.708 33.542 31.823 0.018 0.000 0.985 95 V HN 0.343 nan 8.190 nan 0.000 0.436 96 R N 4.251 124.703 120.500 -0.080 0.000 2.389 96 R HA 0.351 4.674 4.340 -0.029 0.000 0.295 96 R C -0.812 175.360 176.300 -0.212 0.000 1.075 96 R CA -0.476 55.547 56.100 -0.129 0.000 1.005 96 R CB 0.867 31.094 30.300 -0.122 0.000 0.987 96 R HN 0.481 nan 8.270 nan 0.000 0.452 97 I N 7.956 128.340 120.570 -0.311 0.000 2.287 97 I HA 0.169 4.322 4.170 -0.029 0.000 0.290 97 I C -1.357 174.358 176.117 -0.671 0.000 1.069 97 I CA -2.576 58.376 61.300 -0.580 0.000 1.237 97 I CB 0.964 38.532 38.000 -0.720 0.000 1.418 97 I HN 0.381 nan 8.210 nan 0.000 0.481 98 P HA 0.023 nan 4.420 nan 0.000 0.235 98 P C 0.145 177.269 177.300 -0.293 0.000 1.177 98 P CA 0.481 63.288 63.100 -0.487 0.000 0.785 98 P CB 0.098 31.373 31.700 -0.709 0.000 0.885 99 F N 0.619 120.450 119.950 -0.198 0.000 2.378 99 F HA 0.713 5.224 4.527 -0.027 0.000 0.325 99 F C -2.472 173.079 175.800 -0.415 0.000 1.097 99 F CA -3.966 53.964 58.000 -0.116 0.000 1.079 99 F CB -0.973 38.023 39.000 -0.006 0.000 1.240 99 F HN -0.298 nan 8.300 nan 0.000 0.519 100 P HA 0.257 nan 4.420 nan 0.000 0.272 100 P C -0.687 176.411 177.300 -0.337 0.000 1.223 100 P CA 0.022 62.702 63.100 -0.701 0.000 0.784 100 P CB 1.306 32.697 31.700 -0.515 0.000 0.923 101 I N 2.197 122.582 120.570 -0.308 0.000 2.406 101 I HA 0.340 4.492 4.170 -0.029 0.000 0.290 101 I C 0.725 176.828 176.117 -0.024 0.000 0.999 101 I CA -1.165 60.021 61.300 -0.190 0.000 1.124 101 I CB 1.428 39.256 38.000 -0.287 0.000 1.289 101 I HN 0.159 nan 8.210 nan 0.000 0.441 102 I N 5.007 125.564 120.570 -0.021 0.000 2.683 102 I HA 0.107 4.260 4.170 -0.029 0.000 0.286 102 I C 0.825 177.086 176.117 0.239 0.000 1.175 102 I CA 0.288 61.617 61.300 0.050 0.000 1.429 102 I CB 0.768 38.774 38.000 0.010 0.000 1.371 102 I HN 0.662 nan 8.210 nan 0.000 0.569 103 A N 4.834 127.747 122.820 0.155 0.000 2.252 103 A HA 0.311 4.614 4.320 -0.029 0.000 0.309 103 A C -0.174 177.440 177.584 0.050 0.000 1.285 103 A CA -0.311 51.769 52.037 0.071 0.000 0.900 103 A CB 0.192 19.075 19.000 -0.194 0.000 1.157 103 A HN 0.729 nan 8.150 nan 0.000 0.536 104 D N 3.245 123.705 120.400 0.099 0.000 3.010 104 D HA 0.340 4.962 4.640 -0.029 0.000 0.347 104 D C -2.649 173.683 176.300 0.053 0.000 1.340 104 D CA -1.621 52.420 54.000 0.068 0.000 0.858 104 D CB 0.525 41.379 40.800 0.088 0.000 1.111 104 D HN 0.252 nan 8.370 nan 0.000 0.482 105 P HA 0.105 nan 4.420 nan 0.000 0.271 105 P C 0.466 177.777 177.300 0.018 0.000 1.218 105 P CA 0.092 63.206 63.100 0.023 0.000 0.780 105 P CB 0.987 32.696 31.700 0.014 0.000 0.901 106 Q N 1.356 121.164 119.800 0.012 0.000 2.404 106 Q HA -0.214 4.109 4.340 -0.029 0.000 0.151 106 Q C 1.118 177.125 176.000 0.012 0.000 0.589 106 Q CA 1.607 57.415 55.803 0.008 0.000 1.298 106 Q CB -2.118 26.625 28.738 0.009 0.000 1.175 106 Q HN 0.960 nan 8.270 nan 0.000 1.025 107 G N 0.018 108.831 108.800 0.023 0.000 2.296 107 G HA2 -0.404 3.539 3.960 -0.029 0.000 0.282 107 G HA3 -0.404 3.539 3.960 -0.029 0.000 0.282 107 G C 0.686 175.602 174.900 0.028 0.000 1.014 107 G CA 1.710 46.829 45.100 0.032 0.000 0.812 107 G HN 0.463 nan 8.290 nan 0.000 0.508 108 T N -0.218 114.347 114.554 0.019 0.000 2.665 108 T HA -0.185 4.148 4.350 -0.029 0.000 0.268 108 T C 2.568 177.275 174.700 0.012 0.000 1.035 108 T CA 1.767 63.874 62.100 0.012 0.000 1.151 108 T CB -0.224 68.647 68.868 0.006 0.000 0.862 108 T HN 0.329 nan 8.240 nan 0.000 0.438 109 V N 1.747 121.673 119.914 0.019 0.000 2.343 109 V HA -0.159 3.944 4.120 -0.029 0.000 0.247 109 V C 2.929 179.039 176.094 0.026 0.000 1.051 109 V CA 1.626 63.936 62.300 0.017 0.000 1.036 109 V CB -1.306 30.537 31.823 0.032 0.000 0.654 109 V HN 0.556 nan 8.190 nan 0.000 0.451 110 A N -0.148 122.704 122.820 0.054 0.000 1.902 110 A HA -0.235 4.068 4.320 -0.029 0.000 0.217 110 A C 2.404 180.037 177.584 0.081 0.000 1.181 110 A CA 1.923 54.011 52.037 0.086 0.000 0.623 110 A CB -0.479 18.580 19.000 0.098 0.000 0.818 110 A HN 0.504 nan 8.150 nan 0.000 0.443 111 R N -1.444 119.086 120.500 0.050 0.000 2.090 111 R HA -0.065 4.258 4.340 -0.029 0.000 0.228 111 R C 2.457 178.768 176.300 0.019 0.000 1.110 111 R CA 1.341 57.463 56.100 0.037 0.000 0.973 111 R CB -0.218 30.094 30.300 0.020 0.000 0.869 111 R HN 0.451 nan 8.270 nan 0.000 0.440 112 R N 1.178 121.675 120.500 -0.005 0.000 2.091 112 R HA -0.072 4.250 4.340 -0.029 0.000 0.238 112 R C 1.674 177.940 176.300 -0.058 0.000 1.136 112 R CA 1.448 57.522 56.100 -0.043 0.000 0.959 112 R CB -0.393 29.866 30.300 -0.069 0.000 0.856 112 R HN 0.180 nan 8.270 nan 0.000 0.437 113 L N -0.408 120.792 121.223 -0.038 0.000 2.599 113 L HA 0.255 4.578 4.340 -0.029 0.000 0.230 113 L C 0.927 177.917 176.870 0.199 0.000 1.141 113 L CA 0.371 55.217 54.840 0.011 0.000 0.877 113 L CB -0.155 41.872 42.059 -0.053 0.000 1.009 113 L HN 0.560 nan 8.230 nan 0.000 0.447 114 G N 0.800 109.683 108.800 0.138 0.000 2.273 114 G HA2 -0.290 3.653 3.960 -0.029 0.000 0.280 114 G HA3 -0.290 3.653 3.960 -0.029 0.000 0.280 114 G C 0.557 175.625 174.900 0.281 0.000 1.047 114 G CA 0.224 45.417 45.100 0.154 0.000 0.869 114 G HN 0.395 nan 8.290 nan 0.000 0.502 115 L N -0.908 120.486 121.223 0.286 0.000 2.592 115 L HA 0.325 4.648 4.340 -0.029 0.000 0.227 115 L C 1.397 178.458 176.870 0.319 0.000 1.127 115 L CA -0.043 55.009 54.840 0.354 0.000 0.884 115 L CB 0.212 42.450 42.059 0.299 0.000 1.065 115 L HN 0.251 nan 8.230 nan 0.000 0.457 116 L N 0.506 121.869 121.223 0.234 0.000 2.356 116 L HA 0.166 4.489 4.340 -0.029 0.000 0.282 116 L C 0.012 176.990 176.870 0.180 0.000 1.132 116 L CA -0.232 54.713 54.840 0.175 0.000 0.923 116 L CB -0.294 41.820 42.059 0.092 0.000 1.278 116 L HN 0.138 nan 8.230 nan 0.000 0.436 117 H N 0.758 119.850 119.070 0.037 0.000 2.580 117 H HA 0.399 4.936 4.556 -0.032 0.000 0.324 117 H C 0.938 176.273 175.328 0.012 0.000 1.436 117 H CA 0.150 56.201 56.048 0.005 0.000 1.464 117 H CB 1.241 31.002 29.762 -0.002 0.000 1.752 117 H HN 0.468 nan 8.280 nan 0.000 0.726 118 A N 0.240 123.120 122.820 0.100 0.000 1.930 118 A HA -0.164 4.139 4.320 -0.029 0.000 0.217 118 A C 1.850 179.473 177.584 0.067 0.000 1.175 118 A CA 1.785 53.853 52.037 0.051 0.000 0.627 118 A CB -0.699 18.313 19.000 0.020 0.000 0.815 118 A HN 0.867 nan 8.150 nan 0.000 0.443 119 E N 0.539 120.791 120.200 0.087 0.000 2.204 119 E HA -0.089 4.244 4.350 -0.029 0.000 0.195 119 E C 1.640 178.295 176.600 0.092 0.000 0.990 119 E CA 1.093 57.540 56.400 0.079 0.000 0.821 119 E CB -0.358 29.388 29.700 0.077 0.000 0.750 119 E HN 0.526 nan 8.360 nan 0.000 0.477 120 S N 0.754 116.522 115.700 0.112 0.000 2.154 120 S HA 0.184 4.636 4.470 -0.029 0.000 0.154 120 S C 1.626 176.275 174.600 0.082 0.000 1.392 120 S CA 0.529 58.801 58.200 0.119 0.000 2.418 120 S CB -0.400 62.883 63.200 0.138 0.000 0.325 120 S HN 0.633 nan 8.310 nan 0.000 0.348 121 A N -1.153 121.704 122.820 0.060 0.000 1.805 121 A HA -0.198 4.105 4.320 -0.029 0.000 0.216 121 A C 1.670 179.252 177.584 -0.003 0.000 0.600 121 A CA 1.869 53.922 52.037 0.026 0.000 1.202 121 A CB -2.244 16.769 19.000 0.022 0.000 1.414 121 A HN 0.553 nan 8.150 nan 0.000 0.709 122 T N -0.715 113.822 114.554 -0.028 0.000 3.019 122 T HA 0.297 4.630 4.350 -0.029 0.000 0.247 122 T C 0.204 174.730 174.700 -0.290 0.000 0.992 122 T CA 0.743 62.740 62.100 -0.172 0.000 1.036 122 T CB 0.027 68.767 68.868 -0.213 0.000 1.063 122 T HN 0.678 nan 8.240 nan 0.000 0.476 123 H N 1.774 120.878 119.070 0.057 0.000 2.551 123 H HA 0.290 4.828 4.556 -0.029 0.000 0.321 123 H C -0.213 175.166 175.328 0.085 0.000 1.028 123 H CA -0.364 55.725 56.048 0.068 0.000 1.215 123 H CB 1.048 30.843 29.762 0.055 0.000 1.414 123 H HN 0.020 nan 8.280 nan 0.000 0.480 124 T N 3.071 117.740 114.554 0.192 0.000 2.367 124 T HA -0.123 4.210 4.350 -0.029 0.000 0.207 124 T C 1.027 175.822 174.700 0.158 0.000 1.065 124 T CA 0.453 62.657 62.100 0.174 0.000 1.252 124 T CB -0.479 68.493 68.868 0.173 0.000 1.023 124 T HN 0.352 nan 8.240 nan 0.000 0.462 125 V N 5.378 125.372 119.914 0.133 0.000 3.099 125 V HA -0.125 3.978 4.120 -0.029 0.000 0.283 125 V C 1.052 177.199 176.094 0.089 0.000 1.363 125 V CA 0.488 62.828 62.300 0.066 0.000 1.422 125 V CB 0.216 31.948 31.823 -0.152 0.000 0.944 125 V HN 0.916 nan 8.190 nan 0.000 0.527 126 R N 4.744 125.296 120.500 0.086 0.000 2.593 126 R HA 0.579 4.902 4.340 -0.029 0.000 0.282 126 R C 0.103 176.425 176.300 0.037 0.000 1.300 126 R CA 0.100 56.239 56.100 0.066 0.000 1.221 126 R CB 0.270 30.613 30.300 0.072 0.000 1.157 126 R HN 0.731 nan 8.270 nan 0.000 0.555 127 G N 0.900 109.711 108.800 0.019 0.000 2.462 127 G HA2 0.538 4.481 3.960 -0.029 0.000 0.319 127 G HA3 0.538 4.481 3.960 -0.029 0.000 0.319 127 G C -1.022 173.782 174.900 -0.161 0.000 1.171 127 G CA -0.741 44.242 45.100 -0.194 0.000 0.920 127 G HN 0.287 nan 8.290 nan 0.000 0.499 128 V N 0.524 120.203 119.914 -0.390 0.000 2.623 128 V HA 0.497 4.600 4.120 -0.029 0.000 0.304 128 V C -1.328 174.553 176.094 -0.356 0.000 1.054 128 V CA -0.628 61.578 62.300 -0.157 0.000 0.882 128 V CB 1.527 33.296 31.823 -0.089 0.000 1.002 128 V HN 0.570 nan 8.190 nan 0.000 0.424 129 F N 4.461 124.377 119.950 -0.056 0.000 2.467 129 F HA 0.637 5.153 4.527 -0.019 0.000 0.336 129 F C 0.103 175.833 175.800 -0.116 0.000 1.123 129 F CA -0.821 57.151 58.000 -0.046 0.000 0.964 129 F CB 1.574 40.619 39.000 0.075 0.000 1.136 129 F HN 0.223 nan 8.300 nan 0.000 0.447 130 I N 4.373 124.959 120.570 0.027 0.000 2.312 130 I HA 0.452 4.604 4.170 -0.029 0.000 0.290 130 I C -0.810 175.219 176.117 -0.148 0.000 1.008 130 I CA -0.766 60.521 61.300 -0.021 0.000 1.226 130 I CB 1.243 39.302 38.000 0.097 0.000 1.371 130 I HN 0.217 nan 8.210 nan 0.000 0.468 131 V N 5.368 125.022 119.914 -0.434 0.000 2.540 131 V HA 0.249 4.352 4.120 -0.029 0.000 0.302 131 V C -0.309 175.328 176.094 -0.761 0.000 1.035 131 V CA -0.749 61.150 62.300 -0.669 0.000 0.873 131 V CB 2.022 33.096 31.823 -1.248 0.000 0.992 131 V HN 0.804 nan 8.190 nan 0.000 0.428 132 D N 4.043 123.888 120.400 -0.926 0.000 2.451 132 D HA 0.382 5.005 4.640 -0.029 0.000 0.259 132 D C 1.024 176.805 176.300 -0.864 0.000 1.201 132 D CA -0.081 52.951 54.000 -1.612 0.000 1.028 132 D CB 1.292 41.061 40.800 -1.719 0.000 1.095 132 D HN 0.528 nan 8.370 nan 0.000 0.539 133 A N -0.514 121.842 122.820 -0.773 0.000 2.239 133 A HA -0.016 4.287 4.320 -0.029 0.000 0.209 133 A C 1.737 179.248 177.584 -0.122 0.000 1.171 133 A CA 0.432 52.354 52.037 -0.192 0.000 0.768 133 A CB -0.636 18.389 19.000 0.042 0.000 0.790 133 A HN 0.491 nan 8.150 nan 0.000 0.478 134 R N -1.667 118.718 120.500 -0.192 0.000 2.362 134 R HA 0.265 4.587 4.340 -0.029 0.000 0.227 134 R C 1.288 177.552 176.300 -0.060 0.000 0.905 134 R CA 0.640 56.682 56.100 -0.095 0.000 1.067 134 R CB 0.250 30.492 30.300 -0.098 0.000 1.078 134 R HN 0.589 nan 8.270 nan 0.000 0.516 135 G N 0.381 109.135 108.800 -0.077 0.000 2.176 135 G HA2 -0.244 3.698 3.960 -0.029 0.000 0.253 135 G HA3 -0.244 3.698 3.960 -0.029 0.000 0.253 135 G C 0.063 174.955 174.900 -0.014 0.000 0.979 135 G CA -0.026 45.084 45.100 0.017 0.000 0.641 135 G HN 0.126 nan 8.290 nan 0.000 0.530 136 V N 2.029 121.871 119.914 -0.121 0.000 2.498 136 V HA 0.459 4.562 4.120 -0.029 0.000 0.279 136 V C 1.154 177.171 176.094 -0.130 0.000 1.048 136 V CA -0.587 61.657 62.300 -0.094 0.000 0.967 136 V CB 1.453 33.210 31.823 -0.110 0.000 0.988 136 V HN 0.317 nan 8.190 nan 0.000 0.473 137 I N 6.621 127.184 120.570 -0.012 0.000 2.533 137 I HA 0.191 4.344 4.170 -0.029 0.000 0.284 137 I C 1.215 177.321 176.117 -0.019 0.000 1.109 137 I CA 0.096 61.413 61.300 0.028 0.000 1.412 137 I CB 0.437 38.543 38.000 0.176 0.000 1.396 137 I HN 0.602 nan 8.210 nan 0.000 0.543 138 R N 3.323 123.797 120.500 -0.044 0.000 2.344 138 R HA 0.317 4.640 4.340 -0.029 0.000 0.209 138 R C -0.238 176.073 176.300 0.019 0.000 0.886 138 R CA 0.228 56.314 56.100 -0.023 0.000 1.040 138 R CB 0.650 30.926 30.300 -0.040 0.000 1.114 138 R HN 0.560 nan 8.270 nan 0.000 0.547 139 T N 0.830 115.390 114.554 0.011 0.000 2.957 139 T HA 0.530 4.862 4.350 -0.029 0.000 0.336 139 T C -0.992 173.652 174.700 -0.093 0.000 1.462 139 T CA -0.558 61.536 62.100 -0.010 0.000 1.073 139 T CB 2.412 71.293 68.868 0.022 0.000 1.319 139 T HN -0.119 nan 8.240 nan 0.000 0.485 140 M N 3.088 122.595 119.600 -0.156 0.000 2.326 140 M HA 0.542 5.005 4.480 -0.029 0.000 0.292 140 M C -1.537 174.555 176.300 -0.347 0.000 1.081 140 M CA -0.675 54.382 55.300 -0.405 0.000 0.919 140 M CB 2.178 34.496 32.600 -0.471 0.000 1.634 140 M HN 0.287 nan 8.290 nan 0.000 0.451 141 L N 2.967 123.911 121.223 -0.465 0.000 2.346 141 L HA 0.587 4.910 4.340 -0.029 0.000 0.276 141 L C -1.552 175.059 176.870 -0.431 0.000 1.006 141 L CA -0.785 53.924 54.840 -0.218 0.000 0.817 141 L CB 1.478 43.547 42.059 0.016 0.000 1.272 141 L HN 0.620 nan 8.230 nan 0.000 0.421 142 Y N 1.903 122.251 120.300 0.080 0.000 2.447 142 Y HA 0.431 4.957 4.550 -0.040 0.000 0.325 142 Y C -0.579 175.396 175.900 0.125 0.000 0.976 142 Y CA -0.615 57.510 58.100 0.041 0.000 1.280 142 Y CB 0.912 39.325 38.460 -0.078 0.000 1.104 142 Y HN 0.322 nan 8.280 nan 0.000 0.486 143 Y N 4.370 124.695 120.300 0.042 0.000 2.376 143 Y HA 0.429 4.987 4.550 0.012 0.000 0.325 143 Y C -1.996 173.930 175.900 0.043 0.000 1.199 143 Y CA -2.958 55.164 58.100 0.037 0.000 1.206 143 Y CB 0.879 39.352 38.460 0.022 0.000 1.229 143 Y HN 0.371 nan 8.280 nan 0.000 0.480 144 P HA 0.104 nan 4.420 nan 0.000 0.274 144 P C 0.308 177.681 177.300 0.122 0.000 1.237 144 P CA -0.149 63.016 63.100 0.109 0.000 0.793 144 P CB 0.849 32.587 31.700 0.064 0.000 0.977 145 M N 0.701 120.356 119.600 0.092 0.000 2.202 145 M HA -0.185 4.278 4.480 -0.029 0.000 0.262 145 M C 1.692 178.035 176.300 0.072 0.000 1.063 145 M CA 1.740 57.089 55.300 0.082 0.000 1.097 145 M CB -0.468 32.169 32.600 0.061 0.000 1.382 145 M HN 0.428 nan 8.290 nan 0.000 0.413 146 E N -0.043 120.196 120.200 0.065 0.000 2.502 146 E HA -0.012 4.321 4.350 -0.029 0.000 0.194 146 E C 0.210 176.851 176.600 0.068 0.000 1.062 146 E CA 0.383 56.815 56.400 0.052 0.000 0.867 146 E CB -0.075 29.646 29.700 0.035 0.000 0.888 146 E HN 0.423 nan 8.360 nan 0.000 0.510 147 L N 1.489 122.776 121.223 0.107 0.000 2.415 147 L HA 0.510 4.833 4.340 -0.029 0.000 0.268 147 L C -0.115 176.865 176.870 0.183 0.000 0.984 147 L CA -0.555 54.369 54.840 0.139 0.000 0.853 147 L CB 1.421 43.570 42.059 0.150 0.000 1.215 147 L HN 0.042 nan 8.230 nan 0.000 0.419 148 G N 4.270 113.139 108.800 0.115 0.000 2.491 148 G HA2 0.198 4.141 3.960 -0.029 0.000 0.238 148 G HA3 0.198 4.141 3.960 -0.029 0.000 0.238 148 G C 0.087 174.997 174.900 0.016 0.000 1.277 148 G CA -0.390 44.748 45.100 0.064 0.000 0.851 148 G HN 0.717 nan 8.290 nan 0.000 0.573 149 R N -0.472 119.922 120.500 -0.176 0.000 2.774 149 R HA 0.264 4.586 4.340 -0.029 0.000 0.269 149 R C -0.344 175.812 176.300 -0.239 0.000 1.068 149 R CA -0.587 55.242 56.100 -0.451 0.000 1.180 149 R CB 0.534 30.498 30.300 -0.561 0.000 1.077 149 R HN 0.345 nan 8.270 nan 0.000 0.513 150 L N 2.115 123.203 121.223 -0.225 0.000 2.301 150 L HA 0.169 4.492 4.340 -0.029 0.000 0.278 150 L C 0.347 177.078 176.870 -0.230 0.000 1.022 150 L CA -0.025 54.730 54.840 -0.142 0.000 0.854 150 L CB 1.627 43.678 42.059 -0.014 0.000 1.226 150 L HN 0.501 nan 8.230 nan 0.000 0.429 151 V N 3.116 122.825 119.914 -0.341 0.000 2.548 151 V HA -0.124 3.978 4.120 -0.029 0.000 0.249 151 V C 1.626 177.531 176.094 -0.314 0.000 1.055 151 V CA 1.455 63.456 62.300 -0.499 0.000 1.065 151 V CB -0.620 30.731 31.823 -0.787 0.000 0.681 151 V HN 0.742 nan 8.190 nan 0.000 0.462 152 D N 0.179 120.433 120.400 -0.245 0.000 2.182 152 D HA -0.194 4.429 4.640 -0.029 0.000 0.201 152 D C 2.179 178.377 176.300 -0.169 0.000 0.986 152 D CA 1.393 55.260 54.000 -0.221 0.000 0.847 152 D CB -0.006 40.736 40.800 -0.097 0.000 0.942 152 D HN 0.487 nan 8.370 nan 0.000 0.467 153 E N 0.610 120.751 120.200 -0.099 0.000 2.204 153 E HA -0.110 4.223 4.350 -0.029 0.000 0.194 153 E C 1.926 178.501 176.600 -0.041 0.000 0.989 153 E CA 0.493 56.871 56.400 -0.036 0.000 0.824 153 E CB -0.100 29.605 29.700 0.009 0.000 0.756 153 E HN 0.165 nan 8.360 nan 0.000 0.477 154 I N 0.216 120.745 120.570 -0.068 0.000 2.406 154 I HA -0.146 4.007 4.170 -0.029 0.000 0.249 154 I C 2.223 178.324 176.117 -0.027 0.000 1.122 154 I CA 0.744 62.056 61.300 0.020 0.000 1.431 154 I CB -0.887 37.195 38.000 0.137 0.000 1.087 154 I HN 0.211 nan 8.210 nan 0.000 0.424 155 L N 0.146 121.211 121.223 -0.263 0.000 2.072 155 L HA -0.134 4.189 4.340 -0.029 0.000 0.205 155 L C 2.824 179.456 176.870 -0.396 0.000 1.079 155 L CA 0.983 55.453 54.840 -0.617 0.000 0.752 155 L CB -0.446 40.793 42.059 -1.367 0.000 0.906 155 L HN 0.171 nan 8.230 nan 0.000 0.436 156 R N 0.677 121.072 120.500 -0.175 0.000 2.083 156 R HA -0.194 4.129 4.340 -0.029 0.000 0.237 156 R C 2.306 178.664 176.300 0.097 0.000 1.137 156 R CA 1.702 57.887 56.100 0.142 0.000 0.951 156 R CB -0.332 30.074 30.300 0.178 0.000 0.851 156 R HN 0.277 nan 8.270 nan 0.000 0.434 157 I N 0.406 121.003 120.570 0.044 0.000 2.118 157 I HA -0.311 3.841 4.170 -0.029 0.000 0.241 157 I C 2.543 178.667 176.117 0.012 0.000 1.070 157 I CA 1.663 62.991 61.300 0.047 0.000 1.327 157 I CB -0.418 37.616 38.000 0.058 0.000 1.034 157 I HN 0.195 nan 8.210 nan 0.000 0.405 158 V N 0.205 120.094 119.914 -0.042 0.000 2.453 158 V HA -0.238 3.865 4.120 -0.029 0.000 0.247 158 V C 2.571 178.500 176.094 -0.275 0.000 1.048 158 V CA 1.974 64.146 62.300 -0.214 0.000 1.049 158 V CB -0.461 31.174 31.823 -0.314 0.000 0.672 158 V HN 0.305 nan 8.190 nan 0.000 0.457 159 K N 1.670 121.995 120.400 -0.126 0.000 2.032 159 K HA -0.043 4.260 4.320 -0.029 0.000 0.209 159 K C 2.113 178.678 176.600 -0.057 0.000 1.048 159 K CA 2.416 58.681 56.287 -0.037 0.000 0.927 159 K CB -1.223 31.396 32.500 0.199 0.000 0.712 159 K HN 0.616 nan 8.250 nan 0.000 0.441 160 A N 0.095 122.895 122.820 -0.034 0.000 1.929 160 A HA -0.045 4.257 4.320 -0.029 0.000 0.216 160 A C 2.057 179.540 177.584 -0.168 0.000 1.176 160 A CA 1.197 53.122 52.037 -0.186 0.000 0.628 160 A CB -0.551 18.377 19.000 -0.120 0.000 0.816 160 A HN 0.296 nan 8.150 nan 0.000 0.444 161 L N 0.035 121.214 121.223 -0.072 0.000 2.083 161 L HA -0.126 4.197 4.340 -0.029 0.000 0.209 161 L C 2.263 179.155 176.870 0.037 0.000 1.083 161 L CA 1.867 56.724 54.840 0.028 0.000 0.752 161 L CB -0.660 41.511 42.059 0.187 0.000 0.899 161 L HN 0.370 nan 8.230 nan 0.000 0.433 162 K N -1.112 119.236 120.400 -0.086 0.000 2.031 162 K HA -0.110 4.193 4.320 -0.029 0.000 0.205 162 K C 2.100 178.673 176.600 -0.046 0.000 1.049 162 K CA 1.031 57.278 56.287 -0.067 0.000 0.939 162 K CB -0.268 32.092 32.500 -0.233 0.000 0.717 162 K HN 0.228 nan 8.250 nan 0.000 0.438 163 L N 0.476 121.640 121.223 -0.100 0.000 2.012 163 L HA -0.192 4.131 4.340 -0.029 0.000 0.210 163 L C 2.582 179.384 176.870 -0.113 0.000 1.073 163 L CA 1.618 56.391 54.840 -0.111 0.000 0.748 163 L CB -0.932 41.012 42.059 -0.192 0.000 0.891 163 L HN 0.397 nan 8.230 nan 0.000 0.431 164 G N -0.657 108.054 108.800 -0.148 0.000 2.446 164 G HA2 -0.287 3.656 3.960 -0.029 0.000 0.217 164 G HA3 -0.287 3.656 3.960 -0.029 0.000 0.217 164 G C 1.162 176.041 174.900 -0.036 0.000 1.168 164 G CA 0.999 46.033 45.100 -0.111 0.000 0.771 164 G HN 0.308 nan 8.290 nan 0.000 0.551 165 D N 0.637 121.043 120.400 0.010 0.000 2.104 165 D HA -0.133 4.490 4.640 -0.029 0.000 0.194 165 D C 3.016 179.337 176.300 0.035 0.000 0.994 165 D CA 1.783 55.812 54.000 0.047 0.000 0.830 165 D CB -0.353 40.517 40.800 0.118 0.000 0.959 165 D HN 0.478 nan 8.370 nan 0.000 0.452 166 S N -0.324 115.393 115.700 0.028 0.000 2.414 166 S HA -0.045 4.407 4.470 -0.029 0.000 0.227 166 S C 1.682 176.292 174.600 0.015 0.000 1.022 166 S CA 0.264 58.480 58.200 0.026 0.000 0.958 166 S CB -0.082 63.134 63.200 0.027 0.000 0.797 166 S HN 0.040 nan 8.310 nan 0.000 0.493 167 L N 1.298 122.521 121.223 -0.001 0.000 2.591 167 L HA 0.382 4.705 4.340 -0.029 0.000 0.228 167 L C 0.477 177.351 176.870 0.006 0.000 1.133 167 L CA 0.466 55.308 54.840 0.004 0.000 0.880 167 L CB -1.344 40.710 42.059 -0.007 0.000 1.033 167 L HN 0.333 nan 8.230 nan 0.000 0.450 168 K N 0.927 121.328 120.400 0.002 0.000 3.619 168 K HA -0.191 4.112 4.320 -0.029 0.000 0.275 168 K C -0.302 176.288 176.600 -0.017 0.000 0.993 168 K CA 0.322 56.610 56.287 0.001 0.000 0.787 168 K CB -0.972 31.538 32.500 0.017 0.000 1.431 168 K HN 0.177 nan 8.250 nan 0.000 0.451 169 R N -0.618 119.859 120.500 -0.038 0.000 2.707 169 R HA 0.642 4.965 4.340 -0.029 0.000 0.272 169 R C -0.673 175.579 176.300 -0.080 0.000 1.011 169 R CA -0.486 55.577 56.100 -0.061 0.000 0.893 169 R CB 1.927 32.181 30.300 -0.077 0.000 1.233 169 R HN 0.285 nan 8.270 nan 0.000 0.464 170 A N 1.187 123.957 122.820 -0.083 0.000 2.295 170 A HA 0.688 4.991 4.320 -0.029 0.000 0.318 170 A C -0.540 176.962 177.584 -0.136 0.000 1.134 170 A CA -0.562 51.419 52.037 -0.094 0.000 0.827 170 A CB 1.142 20.098 19.000 -0.074 0.000 1.136 170 A HN 0.293 nan 8.150 nan 0.000 0.493 171 V N 3.514 123.340 119.914 -0.148 0.000 2.409 171 V HA 0.404 4.507 4.120 -0.029 0.000 0.291 171 V C -2.000 174.051 176.094 -0.071 0.000 1.020 171 V CA -1.247 60.928 62.300 -0.209 0.000 0.848 171 V CB 1.134 32.779 31.823 -0.297 0.000 0.990 171 V HN 0.920 nan 8.190 nan 0.000 0.430 172 P HA 0.277 nan 4.420 nan 0.000 0.272 172 P C -0.123 177.233 177.300 0.094 0.000 1.240 172 P CA -0.211 62.916 63.100 0.045 0.000 0.791 172 P CB 0.759 32.513 31.700 0.090 0.000 0.978 173 A N 1.555 124.411 122.820 0.059 0.000 2.587 173 A HA 0.004 4.307 4.320 -0.029 0.000 0.233 173 A C 0.793 178.435 177.584 0.097 0.000 1.049 173 A CA 0.729 52.807 52.037 0.068 0.000 0.754 173 A CB -0.898 18.126 19.000 0.040 0.000 0.977 173 A HN 0.737 nan 8.150 nan 0.000 0.509 174 D N -1.065 119.394 120.400 0.098 0.000 3.079 174 D HA -0.183 4.439 4.640 -0.029 0.000 0.214 174 D C -0.185 176.170 176.300 0.091 0.000 1.145 174 D CA 1.587 55.630 54.000 0.073 0.000 0.958 174 D CB -1.925 38.888 40.800 0.023 0.000 1.117 174 D HN 0.796 nan 8.370 nan 0.000 0.416 175 W N 2.825 124.117 121.300 -0.014 0.000 2.314 175 W HA 0.127 4.767 4.660 -0.034 0.000 0.339 175 W C -1.326 175.188 176.519 -0.009 0.000 1.293 175 W CA -0.555 56.781 57.345 -0.014 0.000 1.288 175 W CB 0.537 29.991 29.460 -0.010 0.000 1.186 175 W HN -0.091 nan 8.180 nan 0.000 0.566 176 P HA 0.010 nan 4.420 nan 0.000 0.255 176 P C -0.496 176.406 177.300 -0.662 0.000 1.357 176 P CA 0.667 62.832 63.100 -1.559 0.000 0.839 176 P CB 0.284 31.042 31.700 -1.569 0.000 1.356 177 N N 0.715 119.207 118.700 -0.348 0.000 2.598 177 N HA 0.053 4.776 4.740 -0.029 0.000 0.309 177 N C -0.047 175.400 175.510 -0.105 0.000 1.645 177 N CA -0.186 52.747 53.050 -0.195 0.000 0.936 177 N CB -0.159 38.239 38.487 -0.149 0.000 1.323 177 N HN 0.216 nan 8.380 nan 0.000 0.497 178 N N 1.007 119.661 118.700 -0.077 0.000 2.513 178 N HA -0.003 4.719 4.740 -0.029 0.000 0.268 178 N C 0.530 176.005 175.510 -0.059 0.000 1.180 178 N CA 0.299 53.332 53.050 -0.029 0.000 0.948 178 N CB 1.229 39.729 38.487 0.021 0.000 1.083 178 N HN 0.161 nan 8.380 nan 0.000 0.455 179 E N 2.603 122.775 120.200 -0.048 0.000 2.274 179 E HA -0.058 4.275 4.350 -0.029 0.000 0.194 179 E C 1.249 177.799 176.600 -0.084 0.000 0.996 179 E CA 0.924 57.290 56.400 -0.056 0.000 0.840 179 E CB 0.280 29.957 29.700 -0.038 0.000 0.772 179 E HN 0.664 nan 8.360 nan 0.000 0.491 180 I N 0.144 120.647 120.570 -0.110 0.000 2.512 180 I HA -0.027 4.126 4.170 -0.029 0.000 0.247 180 I C 2.032 177.969 176.117 -0.301 0.000 1.094 180 I CA 0.734 61.917 61.300 -0.195 0.000 1.427 180 I CB 0.116 37.998 38.000 -0.198 0.000 1.149 180 I HN 0.087 nan 8.210 nan 0.000 0.438 181 I N -2.182 118.193 120.570 -0.325 0.000 4.147 181 I HA 0.559 4.712 4.170 -0.029 0.000 0.329 181 I C 1.195 177.205 176.117 -0.177 0.000 1.424 181 I CA 0.045 61.073 61.300 -0.454 0.000 1.127 181 I CB 0.269 37.688 38.000 -0.968 0.000 1.128 181 I HN 0.266 nan 8.210 nan 0.000 0.417 182 G N 3.850 112.583 108.800 -0.111 0.000 2.620 182 G HA2 -0.395 3.548 3.960 -0.029 0.000 0.315 182 G HA3 -0.395 3.548 3.960 -0.029 0.000 0.315 182 G C 0.676 175.525 174.900 -0.085 0.000 1.179 182 G CA 0.853 45.902 45.100 -0.085 0.000 0.971 182 G HN 0.750 nan 8.290 nan 0.000 0.544 183 E N 1.689 121.863 120.200 -0.043 0.000 2.463 183 E HA 0.419 4.752 4.350 -0.029 0.000 0.193 183 E C 1.270 178.121 176.600 0.417 0.000 1.041 183 E CA 0.243 56.641 56.400 -0.003 0.000 0.879 183 E CB 0.077 29.726 29.700 -0.086 0.000 0.997 183 E HN 0.893 nan 8.360 nan 0.000 0.478 184 G N 1.559 110.542 108.800 0.306 0.000 2.559 184 G HA2 0.300 4.243 3.960 -0.029 0.000 0.235 184 G HA3 0.300 4.243 3.960 -0.029 0.000 0.235 184 G C -0.407 174.706 174.900 0.354 0.000 1.266 184 G CA -0.313 45.016 45.100 0.380 0.000 0.847 184 G HN 0.129 nan 8.290 nan 0.000 0.583 185 L N 0.896 122.287 121.223 0.280 0.000 2.346 185 L HA 0.451 4.773 4.340 -0.029 0.000 0.274 185 L C 0.067 177.024 176.870 0.144 0.000 1.007 185 L CA -0.845 54.052 54.840 0.095 0.000 0.818 185 L CB 2.136 44.182 42.059 -0.022 0.000 1.284 185 L HN 0.345 nan 8.230 nan 0.000 0.424 186 I N 2.498 123.100 120.570 0.053 0.000 2.371 186 I HA 0.143 4.296 4.170 -0.029 0.000 0.290 186 I C -0.035 176.062 176.117 -0.033 0.000 1.028 186 I CA -0.666 60.664 61.300 0.051 0.000 1.345 186 I CB 1.533 39.506 38.000 -0.045 0.000 1.407 186 I HN 0.214 nan 8.210 nan 0.000 0.501 187 V N 8.745 128.605 119.914 -0.090 0.000 2.485 187 V HA 0.073 4.175 4.120 -0.029 0.000 0.287 187 V C -1.969 174.079 176.094 -0.077 0.000 1.022 187 V CA -1.254 60.937 62.300 -0.183 0.000 1.067 187 V CB -0.030 31.504 31.823 -0.482 0.000 0.967 187 V HN 0.603 nan 8.190 nan 0.000 0.479 188 P HA 0.130 nan 4.420 nan 0.000 0.264 188 P C -2.281 175.047 177.300 0.046 0.000 1.193 188 P CA -0.768 62.331 63.100 -0.001 0.000 0.763 188 P CB -0.181 31.523 31.700 0.006 0.000 0.810 189 P HA 0.145 nan 4.420 nan 0.000 0.269 189 P C -2.494 174.939 177.300 0.221 0.000 1.209 189 P CA -1.102 62.108 63.100 0.183 0.000 0.776 189 P CB -0.624 31.191 31.700 0.193 0.000 0.876 190 P HA 0.067 nan 4.420 nan 0.000 0.269 190 P C 0.797 178.237 177.300 0.234 0.000 1.215 190 P CA 0.246 63.495 63.100 0.248 0.000 0.780 190 P CB 0.115 31.976 31.700 0.268 0.000 0.898 191 T N -3.503 111.127 114.554 0.126 0.000 3.084 191 T HA 0.223 4.556 4.350 -0.029 0.000 0.270 191 T C 0.359 175.080 174.700 0.035 0.000 1.008 191 T CA -0.090 62.066 62.100 0.093 0.000 0.900 191 T CB -0.536 68.373 68.868 0.068 0.000 1.084 191 T HN 0.530 nan 8.240 nan 0.000 0.538 192 T N -1.794 112.759 114.554 -0.001 0.000 2.896 192 T HA 0.538 4.871 4.350 -0.029 0.000 0.297 192 T C 0.488 175.116 174.700 -0.121 0.000 1.108 192 T CA -0.737 61.335 62.100 -0.046 0.000 1.004 192 T CB 2.421 71.275 68.868 -0.024 0.000 1.159 192 T HN -0.073 nan 8.240 nan 0.000 0.499 193 E N 0.368 120.481 120.200 -0.144 0.000 2.085 193 E HA -0.168 4.165 4.350 -0.029 0.000 0.194 193 E C 1.289 177.798 176.600 -0.151 0.000 0.994 193 E CA 1.663 57.944 56.400 -0.199 0.000 0.801 193 E CB -0.001 29.612 29.700 -0.145 0.000 0.743 193 E HN 0.628 nan 8.360 nan 0.000 0.453 194 D N 0.199 120.547 120.400 -0.087 0.000 2.097 194 D HA -0.161 4.462 4.640 -0.029 0.000 0.195 194 D C 1.959 178.237 176.300 -0.038 0.000 0.989 194 D CA 0.960 54.928 54.000 -0.054 0.000 0.827 194 D CB -0.204 40.578 40.800 -0.031 0.000 0.966 194 D HN 0.210 nan 8.370 nan 0.000 0.456 195 Q N 0.125 119.910 119.800 -0.024 0.000 2.061 195 Q HA -0.153 4.169 4.340 -0.029 0.000 0.204 195 Q C 2.181 178.194 176.000 0.022 0.000 0.984 195 Q CA 1.505 57.318 55.803 0.016 0.000 0.846 195 Q CB -0.128 28.634 28.738 0.039 0.000 0.902 195 Q HN 0.215 nan 8.270 nan 0.000 0.421 196 A N 1.043 123.829 122.820 -0.056 0.000 1.877 196 A HA -0.218 4.084 4.320 -0.029 0.000 0.216 196 A C 2.025 179.583 177.584 -0.044 0.000 1.186 196 A CA 1.370 53.353 52.037 -0.091 0.000 0.620 196 A CB -0.515 18.114 19.000 -0.618 0.000 0.822 196 A HN 0.222 nan 8.150 nan 0.000 0.443 197 R N -0.763 119.681 120.500 -0.094 0.000 2.097 197 R HA -0.186 4.137 4.340 -0.029 0.000 0.236 197 R C 2.535 178.839 176.300 0.007 0.000 1.135 197 R CA 1.528 57.605 56.100 -0.039 0.000 0.934 197 R CB -0.572 29.696 30.300 -0.053 0.000 0.846 197 R HN 0.517 nan 8.270 nan 0.000 0.431 198 A N 0.860 123.686 122.820 0.009 0.000 1.917 198 A HA -0.272 4.031 4.320 -0.029 0.000 0.219 198 A C 2.124 179.739 177.584 0.052 0.000 1.182 198 A CA 1.921 53.973 52.037 0.025 0.000 0.633 198 A CB -0.509 18.506 19.000 0.025 0.000 0.819 198 A HN 0.238 nan 8.150 nan 0.000 0.448 199 R N -1.252 119.303 120.500 0.092 0.000 2.073 199 R HA -0.116 4.207 4.340 -0.029 0.000 0.234 199 R C 2.227 178.601 176.300 0.124 0.000 1.134 199 R CA 2.035 58.223 56.100 0.147 0.000 0.952 199 R CB -0.355 30.079 30.300 0.223 0.000 0.850 199 R HN 0.458 nan 8.270 nan 0.000 0.433 200 M N 0.399 120.071 119.600 0.121 0.000 2.066 200 M HA -0.123 4.339 4.480 -0.029 0.000 0.259 200 M C 1.988 178.314 176.300 0.043 0.000 1.074 200 M CA 1.736 57.092 55.300 0.095 0.000 1.114 200 M CB -1.296 31.374 32.600 0.116 0.000 1.306 200 M HN 0.157 nan 8.290 nan 0.000 0.411 201 E N 0.841 121.059 120.200 0.030 0.000 2.132 201 E HA -0.281 4.052 4.350 -0.029 0.000 0.218 201 E C 1.926 178.522 176.600 -0.007 0.000 1.058 201 E CA 2.727 59.132 56.400 0.009 0.000 0.882 201 E CB -0.407 29.296 29.700 0.005 0.000 0.774 201 E HN 0.627 nan 8.360 nan 0.000 0.467 202 S N -0.110 115.584 115.700 -0.011 0.000 2.402 202 S HA -0.163 4.289 4.470 -0.029 0.000 0.233 202 S C 1.826 176.383 174.600 -0.072 0.000 1.030 202 S CA 1.228 59.400 58.200 -0.046 0.000 1.003 202 S CB -0.852 62.311 63.200 -0.061 0.000 0.813 202 S HN 0.565 nan 8.310 nan 0.000 0.477 203 G N 2.054 110.823 108.800 -0.052 0.000 2.402 203 G HA2 -0.379 3.563 3.960 -0.029 0.000 0.300 203 G HA3 -0.379 3.563 3.960 -0.029 0.000 0.300 203 G C 0.547 175.358 174.900 -0.148 0.000 0.987 203 G CA 0.820 45.878 45.100 -0.070 0.000 0.881 203 G HN 0.981 nan 8.290 nan 0.000 0.512 204 Q N -1.526 118.118 119.800 -0.260 0.000 2.444 204 Q HA 0.306 4.628 4.340 -0.029 0.000 0.206 204 Q C 0.139 175.751 176.000 -0.647 0.000 0.948 204 Q CA 0.237 55.758 55.803 -0.471 0.000 0.946 204 Q CB 0.157 28.530 28.738 -0.607 0.000 1.027 204 Q HN 0.638 nan 8.270 nan 0.000 0.513 205 Y N -0.108 120.117 120.300 -0.125 0.000 2.562 205 Y HA 0.451 4.985 4.550 -0.027 0.000 0.345 205 Y C -0.285 175.412 175.900 -0.339 0.000 1.045 205 Y CA -1.599 56.371 58.100 -0.217 0.000 1.028 205 Y CB 1.334 39.688 38.460 -0.177 0.000 1.297 205 Y HN -0.142 nan 8.280 nan 0.000 0.463 206 R N 1.542 121.799 120.500 -0.405 0.000 2.698 206 R HA 0.383 4.706 4.340 -0.029 0.000 0.266 206 R C -0.209 175.602 176.300 -0.815 0.000 1.026 206 R CA 0.306 55.931 56.100 -0.792 0.000 1.102 206 R CB 0.480 29.936 30.300 -1.407 0.000 0.978 206 R HN 0.775 nan 8.270 nan 0.000 0.436 207 S N 0.984 116.379 115.700 -0.508 0.000 2.587 207 S HA 0.302 4.755 4.470 -0.029 0.000 0.269 207 S C -0.679 173.890 174.600 -0.052 0.000 1.154 207 S CA -0.916 57.187 58.200 -0.162 0.000 0.824 207 S CB 1.255 64.423 63.200 -0.053 0.000 1.118 207 S HN 0.311 nan 8.310 nan 0.000 0.462 208 L N 1.142 122.303 121.223 -0.105 0.000 2.749 208 L HA 0.640 4.963 4.340 -0.029 0.000 0.242 208 L C 0.065 176.772 176.870 -0.272 0.000 1.103 208 L CA 1.024 55.724 54.840 -0.233 0.000 0.906 208 L CB -0.145 41.615 42.059 -0.499 0.000 1.228 208 L HN 0.935 nan 8.230 nan 0.000 0.517 209 D N -2.853 117.343 120.400 -0.339 0.000 2.755 209 D HA 0.051 4.673 4.640 -0.029 0.000 0.277 209 D C 0.339 176.442 176.300 -0.327 0.000 1.261 209 D CA -0.380 53.362 54.000 -0.430 0.000 0.759 209 D CB 0.340 40.611 40.800 -0.882 0.000 1.279 209 D HN -0.016 nan 8.370 nan 0.000 0.420 210 W N 1.151 122.424 121.300 -0.046 0.000 2.421 210 W HA -0.031 4.614 4.660 -0.026 0.000 0.270 210 W C 1.101 177.708 176.519 0.146 0.000 1.233 210 W CA 0.516 57.909 57.345 0.079 0.000 1.226 210 W CB -0.732 28.814 29.460 0.144 0.000 1.121 210 W HN 0.518 nan 8.180 nan 0.000 0.579 211 W N -1.540 119.426 121.300 -0.556 0.000 3.278 211 W HA 0.364 5.005 4.660 -0.031 0.000 0.308 211 W C -0.571 175.874 176.519 -0.123 0.000 1.253 211 W CA -0.903 56.187 57.345 -0.425 0.000 1.759 211 W CB -1.515 27.389 29.460 -0.927 0.000 1.093 211 W HN -0.163 nan 8.180 nan 0.000 0.648 212 F N 2.348 121.959 119.950 -0.565 0.000 2.686 212 F HA 0.430 4.940 4.527 -0.029 0.000 0.365 212 F C -0.812 174.937 175.800 -0.085 0.000 1.196 212 F CA -0.342 57.423 58.000 -0.392 0.000 1.198 212 F CB 0.277 38.813 39.000 -0.772 0.000 1.454 212 F HN -0.310 nan 8.300 nan 0.000 0.539 213 C N 2.541 122.032 119.300 0.319 0.000 2.561 213 C HA 0.737 5.180 4.460 -0.029 0.000 0.319 213 C C -0.894 174.263 174.990 0.278 0.000 1.198 213 C CA -0.773 58.374 59.018 0.214 0.000 1.665 213 C CB 0.687 28.420 27.740 -0.010 0.000 2.258 213 C HN 0.941 nan 8.230 nan 0.000 0.493 214 W N 2.067 123.363 121.300 -0.006 0.000 3.025 214 W HA 0.767 5.413 4.660 -0.024 0.000 0.343 214 W C -1.420 175.123 176.519 0.040 0.000 1.246 214 W CA -0.559 56.780 57.345 -0.009 0.000 1.178 214 W CB 0.641 30.169 29.460 0.112 0.000 1.463 214 W HN 0.683 nan 8.180 nan 0.000 0.578 215 D N -0.667 119.841 120.400 0.181 0.000 2.895 215 D HA 0.498 5.120 4.640 -0.029 0.000 0.320 215 D C -0.788 175.685 176.300 0.288 0.000 1.249 215 D CA -0.372 53.701 54.000 0.121 0.000 0.997 215 D CB 1.069 41.965 40.800 0.159 0.000 1.430 215 D HN 0.515 nan 8.370 nan 0.000 0.558 216 T N -2.551 112.127 114.554 0.206 0.000 3.466 216 T HA 0.459 4.792 4.350 -0.029 0.000 0.297 216 T C -2.124 172.669 174.700 0.155 0.000 1.640 216 T CA -0.931 61.297 62.100 0.214 0.000 1.631 216 T CB 0.748 69.733 68.868 0.196 0.000 0.928 216 T HN 0.268 nan 8.240 nan 0.000 0.688 217 P HA 0.384 nan 4.420 nan 0.000 0.261 217 P C 0.468 177.828 177.300 0.099 0.000 1.268 217 P CA -0.195 62.966 63.100 0.102 0.000 0.833 217 P CB 0.033 31.785 31.700 0.086 0.000 1.231 218 A N 1.047 123.950 122.820 0.138 0.000 2.401 218 A HA 0.445 4.748 4.320 -0.029 0.000 0.259 218 A C 0.849 178.507 177.584 0.123 0.000 1.103 218 A CA -0.168 51.957 52.037 0.146 0.000 0.789 218 A CB -0.011 19.150 19.000 0.268 0.000 1.035 218 A HN 0.308 nan 8.150 nan 0.000 0.491 219 S N 2.133 117.886 115.700 0.088 0.000 2.589 219 S HA 0.120 4.573 4.470 -0.029 0.000 0.265 219 S C 1.290 175.920 174.600 0.051 0.000 1.342 219 S CA 0.236 58.471 58.200 0.059 0.000 1.005 219 S CB 0.568 63.791 63.200 0.038 0.000 0.909 219 S HN 0.844 nan 8.310 nan 0.000 0.555 220 R N 0.718 121.234 120.500 0.026 0.000 2.096 220 R HA -0.183 4.140 4.340 -0.029 0.000 0.240 220 R C 1.193 177.485 176.300 -0.013 0.000 1.139 220 R CA 2.327 58.428 56.100 0.003 0.000 0.952 220 R CB -0.716 29.581 30.300 -0.005 0.000 0.854 220 R HN 0.793 nan 8.270 nan 0.000 0.436 221 D N 0.518 120.912 120.400 -0.010 0.000 2.104 221 D HA -0.158 4.465 4.640 -0.029 0.000 0.194 221 D C 1.572 177.853 176.300 -0.031 0.000 0.994 221 D CA 1.331 55.315 54.000 -0.026 0.000 0.830 221 D CB -0.476 40.314 40.800 -0.018 0.000 0.959 221 D HN 0.297 nan 8.370 nan 0.000 0.452 222 D N 0.271 120.677 120.400 0.010 0.000 2.116 222 D HA -0.119 4.504 4.640 -0.029 0.000 0.193 222 D C 2.331 178.664 176.300 0.055 0.000 0.998 222 D CA 0.627 54.657 54.000 0.051 0.000 0.836 222 D CB -0.363 40.509 40.800 0.120 0.000 0.951 222 D HN 0.086 nan 8.370 nan 0.000 0.449 223 V N 1.074 121.013 119.914 0.042 0.000 2.295 223 V HA -0.233 3.870 4.120 -0.029 0.000 0.246 223 V C 2.356 178.338 176.094 -0.187 0.000 1.049 223 V CA 1.764 64.014 62.300 -0.082 0.000 1.024 223 V CB -0.480 31.292 31.823 -0.085 0.000 0.648 223 V HN 0.153 nan 8.190 nan 0.000 0.447 224 E N -0.391 119.722 120.200 -0.144 0.000 2.106 224 E HA -0.248 4.085 4.350 -0.029 0.000 0.192 224 E C 2.283 178.740 176.600 -0.238 0.000 0.984 224 E CA 1.243 57.541 56.400 -0.169 0.000 0.806 224 E CB -0.099 29.531 29.700 -0.117 0.000 0.750 224 E HN 0.696 nan 8.360 nan 0.000 0.458 225 E N 0.341 120.391 120.200 -0.250 0.000 2.077 225 E HA -0.216 4.116 4.350 -0.029 0.000 0.193 225 E C 1.916 178.047 176.600 -0.782 0.000 0.989 225 E CA 1.098 57.250 56.400 -0.413 0.000 0.800 225 E CB -0.041 29.486 29.700 -0.287 0.000 0.746 225 E HN 0.239 nan 8.360 nan 0.000 0.452 226 A N 0.879 123.394 122.820 -0.508 0.000 1.929 226 A HA -0.069 4.233 4.320 -0.029 0.000 0.216 226 A C 2.168 179.543 177.584 -0.348 0.000 1.176 226 A CA 1.079 52.856 52.037 -0.433 0.000 0.628 226 A CB -0.352 18.618 19.000 -0.050 0.000 0.816 226 A HN 0.146 nan 8.150 nan 0.000 0.444 227 R N -0.797 119.508 120.500 -0.325 0.000 2.120 227 R HA -0.041 4.281 4.340 -0.029 0.000 0.234 227 R C 2.445 178.629 176.300 -0.194 0.000 1.123 227 R CA 1.176 57.132 56.100 -0.240 0.000 0.975 227 R CB -0.197 29.968 30.300 -0.225 0.000 0.866 227 R HN 0.458 nan 8.270 nan 0.000 0.446 228 R N -0.553 119.791 120.500 -0.260 0.000 2.081 228 R HA -0.153 4.170 4.340 -0.029 0.000 0.235 228 R C 1.884 178.133 176.300 -0.085 0.000 1.131 228 R CA 1.671 57.657 56.100 -0.191 0.000 0.960 228 R CB -0.242 29.906 30.300 -0.253 0.000 0.856 228 R HN 0.390 nan 8.270 nan 0.000 0.436 229 Y N 0.593 120.842 120.300 -0.084 0.000 2.128 229 Y HA -0.277 4.255 4.550 -0.030 0.000 0.284 229 Y C 2.422 178.276 175.900 -0.077 0.000 1.154 229 Y CA 0.724 58.769 58.100 -0.091 0.000 1.149 229 Y CB -0.291 38.109 38.460 -0.100 0.000 0.976 229 Y HN 0.042 nan 8.280 nan 0.000 0.505 230 L N -0.153 121.128 121.223 0.097 0.000 2.046 230 L HA -0.248 4.075 4.340 -0.029 0.000 0.208 230 L C 2.680 179.549 176.870 -0.002 0.000 1.077 230 L CA 1.377 56.233 54.840 0.026 0.000 0.747 230 L CB -0.547 41.506 42.059 -0.010 0.000 0.896 230 L HN 0.194 nan 8.230 nan 0.000 0.432 231 R N 0.371 120.858 120.500 -0.022 0.000 2.083 231 R HA -0.221 4.102 4.340 -0.029 0.000 0.237 231 R C 2.523 178.817 176.300 -0.009 0.000 1.137 231 R CA 1.741 57.825 56.100 -0.025 0.000 0.951 231 R CB -0.184 30.091 30.300 -0.043 0.000 0.851 231 R HN 0.202 nan 8.270 nan 0.000 0.434 232 R N -0.153 120.350 120.500 0.005 0.000 2.096 232 R HA -0.099 4.223 4.340 -0.029 0.000 0.235 232 R C 2.033 178.334 176.300 0.002 0.000 1.127 232 R CA 1.494 57.599 56.100 0.009 0.000 0.968 232 R CB -0.270 30.045 30.300 0.025 0.000 0.861 232 R HN 0.312 nan 8.270 nan 0.000 0.440 233 A N 0.549 123.371 122.820 0.002 0.000 1.933 233 A HA -0.058 4.245 4.320 -0.029 0.000 0.218 233 A C 2.285 179.867 177.584 -0.004 0.000 1.175 233 A CA 1.563 53.596 52.037 -0.007 0.000 0.628 233 A CB -0.598 18.398 19.000 -0.006 0.000 0.814 233 A HN 0.533 nan 8.150 nan 0.000 0.444 234 A N -0.689 122.128 122.820 -0.004 0.000 1.970 234 A HA 0.071 4.374 4.320 -0.029 0.000 0.216 234 A C 0.826 178.408 177.584 -0.004 0.000 1.170 234 A CA 0.498 52.532 52.037 -0.005 0.000 0.645 234 A CB -0.099 18.895 19.000 -0.011 0.000 0.816 234 A HN 0.389 nan 8.150 nan 0.000 0.447 235 E N 0.752 120.950 120.200 -0.003 0.000 2.259 235 E HA 0.250 4.583 4.350 -0.029 0.000 0.281 235 E C -0.377 176.226 176.600 0.005 0.000 1.027 235 E CA -0.469 55.931 56.400 -0.001 0.000 0.838 235 E CB 1.089 30.788 29.700 -0.002 0.000 1.066 235 E HN 0.256 nan 8.360 nan 0.000 0.401 236 K N 4.615 125.019 120.400 0.008 0.000 2.472 236 K HA 0.036 4.339 4.320 -0.029 0.000 0.280 236 K C -2.088 174.522 176.600 0.017 0.000 1.028 236 K CA -0.803 55.493 56.287 0.014 0.000 1.045 236 K CB 0.062 32.571 32.500 0.016 0.000 0.902 236 K HN 0.192 nan 8.250 nan 0.000 0.478 237 P HA 0.044 nan 4.420 nan 0.000 0.267 237 P C -1.103 176.214 177.300 0.029 0.000 1.205 237 P CA -0.309 62.807 63.100 0.027 0.000 0.765 237 P CB 1.002 32.724 31.700 0.036 0.000 0.828 238 A N 3.717 126.550 122.820 0.022 0.000 2.484 238 A HA 0.275 4.578 4.320 -0.029 0.000 0.268 238 A C 0.449 178.047 177.584 0.024 0.000 1.114 238 A CA 0.131 52.181 52.037 0.020 0.000 0.780 238 A CB -0.738 18.270 19.000 0.013 0.000 1.061 238 A HN 0.642 nan 8.150 nan 0.000 0.505 239 K N 1.439 121.856 120.400 0.029 0.000 6.165 239 K HA -0.092 4.211 4.320 -0.029 0.000 0.850 239 K C -1.219 175.412 176.600 0.051 0.000 2.178 239 K CA 0.317 56.620 56.287 0.028 0.000 1.624 239 K CB -1.459 31.048 32.500 0.011 0.000 2.431 239 K HN 0.681 nan 8.250 nan 0.000 0.245 240 L N 6.227 127.498 121.223 0.081 0.000 2.334 240 L HA 0.287 4.609 4.340 -0.029 0.000 0.277 240 L C 1.871 178.793 176.870 0.086 0.000 1.075 240 L CA -0.918 54.009 54.840 0.144 0.000 0.804 240 L CB 0.678 42.934 42.059 0.329 0.000 1.174 240 L HN 0.609 nan 8.230 nan 0.000 0.438 241 L N 1.837 123.129 121.223 0.114 0.000 2.191 241 L HA -0.246 4.077 4.340 -0.029 0.000 0.212 241 L C 2.280 179.191 176.870 0.068 0.000 1.103 241 L CA 1.390 56.274 54.840 0.074 0.000 0.769 241 L CB -0.642 41.472 42.059 0.093 0.000 0.908 241 L HN 0.755 nan 8.230 nan 0.000 0.438 242 Y N 0.193 120.523 120.300 0.051 0.000 2.352 242 Y HA -0.117 4.416 4.550 -0.028 0.000 0.292 242 Y C 2.071 177.997 175.900 0.042 0.000 1.136 242 Y CA 0.672 58.807 58.100 0.058 0.000 1.227 242 Y CB -0.554 37.947 38.460 0.069 0.000 0.991 242 Y HN 0.124 nan 8.280 nan 0.000 0.545 243 E N 1.253 120.833 120.200 -1.034 0.000 2.019 243 E HA -0.264 4.069 4.350 -0.029 0.000 0.208 243 E C 2.296 178.676 176.600 -0.368 0.000 1.030 243 E CA 1.949 57.853 56.400 -0.826 0.000 0.856 243 E CB -0.240 29.186 29.700 -0.457 0.000 0.781 243 E HN 0.740 nan 8.360 nan 0.000 0.471 244 E N 1.487 121.561 120.200 -0.212 0.000 2.077 244 E HA -0.122 4.211 4.350 -0.029 0.000 0.193 244 E C 1.211 177.757 176.600 -0.090 0.000 0.989 244 E CA 0.857 57.185 56.400 -0.119 0.000 0.800 244 E CB -0.563 29.089 29.700 -0.080 0.000 0.746 244 E HN 0.184 nan 8.360 nan 0.000 0.452 245 A N 0.000 122.778 122.820 -0.069 0.000 2.254 245 A HA 0.000 4.303 4.320 -0.029 0.000 0.244 245 A CA 0.000 52.022 52.037 -0.026 0.000 0.836 245 A CB 0.000 19.025 19.000 0.042 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486