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 2ajp_1_B DATA FIRST_RESID 5 DATA SEQUENCE SRVLSIQSHV IRGYVGNRAA TFPLQVLGFE IDAVNSVQFS NHTGYAHWKG DATA SEQUENCE QVLNSDELQE LYEGLRLNNM NKYDYVLTGY TRDKSFLAMV VDIVQELKQQ DATA SEQUENCE NPRLVYVCDP VLGDKWDGEG SMYVPEDLLP VYKEKVVPLA DIITPNQFEA DATA SEQUENCE ELLSGRKIHS QEEALRVMDM LHSMGPDTVV ITSSDLPSPQ GSNYLIVLGS DATA SEQUENCE QRRRNPAGSV VMERIRMDIR KVDAVFVGTG DLFAAMLLAW THKHPNNLKV DATA SEQUENCE ACEKTVSTLH HVLQRTIQCA KAQXXXXXXX SPMQLELRMV QSKRDIEDPE DATA SEQUENCE IVVQATVL 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.733 174.600 0.221 0.000 1.055 5 S CA 0.000 58.258 58.200 0.096 0.000 1.107 5 S CB 0.000 63.338 63.200 0.230 0.000 0.593 6 R N 1.446 122.091 120.500 0.243 0.000 2.265 6 R HA 0.618 4.957 4.340 -0.001 0.000 0.319 6 R C -1.093 175.486 176.300 0.466 0.000 1.006 6 R CA -0.578 55.681 56.100 0.265 0.000 0.880 6 R CB 1.242 31.570 30.300 0.047 0.000 1.077 6 R HN 0.325 nan 8.270 nan 0.000 0.454 7 V N 5.124 125.285 119.914 0.410 0.000 2.376 7 V HA 0.179 4.299 4.120 -0.001 0.000 0.287 7 V C -0.532 175.675 176.094 0.188 0.000 1.015 7 V CA -0.873 61.604 62.300 0.295 0.000 0.834 7 V CB 1.521 33.380 31.823 0.061 0.000 1.001 7 V HN 0.515 nan 8.190 nan 0.000 0.428 8 L N 4.705 125.890 121.223 -0.063 0.000 2.283 8 L HA 0.490 4.829 4.340 -0.001 0.000 0.287 8 L C 0.457 177.255 176.870 -0.119 0.000 1.073 8 L CA 0.851 55.484 54.840 -0.344 0.000 0.822 8 L CB 1.209 42.735 42.059 -0.888 0.000 1.186 8 L HN 0.662 nan 8.230 nan 0.000 0.436 9 S N 6.418 122.091 115.700 -0.044 0.000 2.520 9 S HA 0.574 5.044 4.470 -0.001 0.000 0.324 9 S C -0.362 174.254 174.600 0.027 0.000 1.069 9 S CA -0.635 57.571 58.200 0.010 0.000 1.121 9 S CB -0.009 63.208 63.200 0.028 0.000 0.971 9 S HN 0.515 nan 8.310 nan 0.000 0.463 10 I N 5.304 125.902 120.570 0.047 0.000 2.306 10 I HA 0.450 4.620 4.170 -0.001 0.000 0.288 10 I C 0.232 176.426 176.117 0.127 0.000 1.036 10 I CA -0.183 61.172 61.300 0.092 0.000 1.221 10 I CB 0.847 38.902 38.000 0.092 0.000 1.385 10 I HN 0.585 nan 8.210 nan 0.000 0.472 11 Q N 3.102 122.964 119.800 0.104 0.000 2.738 11 Q HA 0.298 4.637 4.340 -0.001 0.000 0.301 11 Q C -0.836 175.184 176.000 0.033 0.000 0.901 11 Q CA -0.905 54.945 55.803 0.079 0.000 0.756 11 Q CB 2.211 31.005 28.738 0.093 0.000 1.463 11 Q HN 0.700 nan 8.270 nan 0.000 0.432 12 S N -0.281 115.419 115.700 0.000 0.000 2.593 12 S HA 0.308 4.778 4.470 -0.001 0.000 0.269 12 S C -0.699 173.922 174.600 0.035 0.000 1.334 12 S CA -0.092 58.071 58.200 -0.062 0.000 1.015 12 S CB 0.686 63.808 63.200 -0.130 0.000 0.912 12 S HN 0.642 nan 8.310 nan 0.000 0.541 13 H N 0.542 119.556 119.070 -0.093 0.000 2.589 13 H HA 0.615 5.171 4.556 -0.000 0.000 0.351 13 H C -0.713 174.599 175.328 -0.028 0.000 1.074 13 H CA -0.604 55.422 56.048 -0.037 0.000 1.203 13 H CB 1.499 31.251 29.762 -0.016 0.000 1.558 13 H HN 0.775 nan 8.280 nan 0.000 0.522 14 V N 3.577 123.201 119.914 -0.483 0.000 2.715 14 V HA 0.390 4.510 4.120 -0.001 0.000 0.310 14 V C 0.903 176.630 176.094 -0.611 0.000 1.054 14 V CA -0.742 61.328 62.300 -0.383 0.000 0.928 14 V CB 1.500 33.240 31.823 -0.139 0.000 1.007 14 V HN 0.897 nan 8.190 nan 0.000 0.437 15 I N 0.596 120.962 120.570 -0.339 0.000 2.141 15 I HA 0.052 4.222 4.170 -0.001 0.000 0.236 15 I C 1.552 177.527 176.117 -0.235 0.000 1.071 15 I CA 1.197 62.353 61.300 -0.240 0.000 1.345 15 I CB -0.004 37.936 38.000 -0.101 0.000 1.066 15 I HN 0.732 nan 8.210 nan 0.000 0.406 16 R N 1.254 121.628 120.500 -0.210 0.000 2.297 16 R HA 0.522 4.862 4.340 -0.001 0.000 0.308 16 R C -0.278 175.885 176.300 -0.227 0.000 1.029 16 R CA 0.435 56.407 56.100 -0.213 0.000 0.929 16 R CB 0.538 30.723 30.300 -0.192 0.000 1.046 16 R HN 0.480 nan 8.270 nan 0.000 0.461 17 G N 2.539 111.145 108.800 -0.322 0.000 2.566 17 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.599 17 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.599 17 G C -1.708 172.827 174.900 -0.608 0.000 1.292 17 G CA -0.477 44.472 45.100 -0.251 0.000 0.922 17 G HN 0.459 nan 8.290 nan 0.000 0.514 18 Y N -1.021 119.357 120.300 0.129 0.000 2.488 18 Y HA 0.658 5.207 4.550 -0.001 0.000 0.330 18 Y C 0.355 176.314 175.900 0.099 0.000 1.013 18 Y CA -0.576 57.583 58.100 0.099 0.000 1.304 18 Y CB 1.919 40.432 38.460 0.088 0.000 1.098 18 Y HN 0.760 nan 8.280 nan 0.000 0.498 19 V N 1.511 121.519 119.914 0.157 0.000 3.178 19 V HA 0.820 4.940 4.120 -0.001 0.000 0.302 19 V C 0.431 176.583 176.094 0.096 0.000 1.262 19 V CA 0.101 62.467 62.300 0.109 0.000 1.030 19 V CB 1.715 33.588 31.823 0.082 0.000 1.074 19 V HN 0.912 nan 8.190 nan 0.000 0.438 20 G N 3.955 112.809 108.800 0.090 0.000 2.614 20 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.303 20 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.303 20 G C 0.739 175.706 174.900 0.112 0.000 1.270 20 G CA 0.981 46.139 45.100 0.096 0.000 0.988 20 G HN 0.987 nan 8.290 nan 0.000 0.551 21 N N 0.860 119.631 118.700 0.118 0.000 2.443 21 N HA -0.050 4.689 4.740 -0.001 0.000 0.184 21 N C 2.311 177.930 175.510 0.181 0.000 1.037 21 N CA 1.120 54.253 53.050 0.138 0.000 0.896 21 N CB -0.201 38.366 38.487 0.133 0.000 0.959 21 N HN 0.427 nan 8.380 nan 0.000 0.442 22 R N 0.295 120.904 120.500 0.182 0.000 2.093 22 R HA 0.135 4.475 4.340 -0.001 0.000 0.224 22 R C 1.836 178.330 176.300 0.323 0.000 1.101 22 R CA 0.820 57.044 56.100 0.205 0.000 0.979 22 R CB -0.543 29.768 30.300 0.019 0.000 0.877 22 R HN 0.179 nan 8.270 nan 0.000 0.441 23 A N 0.554 123.526 122.820 0.253 0.000 2.014 23 A HA 0.093 4.412 4.320 -0.001 0.000 0.218 23 A C 2.105 179.795 177.584 0.176 0.000 1.163 23 A CA 1.479 53.660 52.037 0.240 0.000 0.652 23 A CB -0.122 18.984 19.000 0.176 0.000 0.808 23 A HN 0.313 nan 8.150 nan 0.000 0.449 24 A N -1.711 121.196 122.820 0.145 0.000 2.014 24 A HA 0.175 4.495 4.320 -0.001 0.000 0.210 24 A C 2.166 179.795 177.584 0.076 0.000 1.188 24 A CA 1.541 53.627 52.037 0.081 0.000 0.731 24 A CB -0.673 18.360 19.000 0.055 0.000 0.858 24 A HN 0.331 nan 8.150 nan 0.000 0.464 25 T N -0.190 114.445 114.554 0.134 0.000 2.614 25 T HA -0.117 4.233 4.350 -0.001 0.000 0.263 25 T C 1.659 176.453 174.700 0.156 0.000 1.055 25 T CA 1.749 63.928 62.100 0.132 0.000 1.162 25 T CB -0.497 68.467 68.868 0.160 0.000 0.863 25 T HN 0.431 nan 8.240 nan 0.000 0.414 26 F N 4.014 124.009 119.950 0.075 0.000 2.091 26 F HA -0.085 4.441 4.527 -0.001 0.000 0.299 26 F C -0.790 175.028 175.800 0.030 0.000 1.103 26 F CA 1.046 59.083 58.000 0.062 0.000 1.228 26 F CB -1.264 37.787 39.000 0.085 0.000 0.984 26 F HN 0.150 nan 8.300 nan 0.000 0.477 27 P HA -0.164 nan 4.420 nan 0.000 0.218 27 P C 2.207 179.374 177.300 -0.223 0.000 1.149 27 P CA 1.636 64.572 63.100 -0.273 0.000 0.817 27 P CB -0.224 31.427 31.700 -0.081 0.000 0.785 28 L N -0.490 120.646 121.223 -0.146 0.000 2.017 28 L HA -0.193 4.147 4.340 -0.001 0.000 0.208 28 L C 3.044 179.904 176.870 -0.017 0.000 1.073 28 L CA 1.651 56.413 54.840 -0.131 0.000 0.745 28 L CB -1.071 40.869 42.059 -0.198 0.000 0.894 28 L HN -0.029 nan 8.230 nan 0.000 0.432 29 Q N -0.622 119.149 119.800 -0.048 0.000 2.077 29 Q HA -0.236 4.103 4.340 -0.001 0.000 0.206 29 Q C 2.286 178.211 176.000 -0.124 0.000 0.989 29 Q CA 1.824 57.603 55.803 -0.041 0.000 0.853 29 Q CB -0.403 28.339 28.738 0.006 0.000 0.907 29 Q HN 0.346 nan 8.270 nan 0.000 0.418 30 V N 0.975 120.716 119.914 -0.288 0.000 2.568 30 V HA -0.220 3.899 4.120 -0.001 0.000 0.253 30 V C 1.852 177.840 176.094 -0.176 0.000 1.072 30 V CA 1.414 63.533 62.300 -0.301 0.000 1.084 30 V CB -0.317 31.180 31.823 -0.543 0.000 0.676 30 V HN 0.344 nan 8.190 nan 0.000 0.469 31 L N -0.235 120.903 121.223 -0.141 0.000 2.628 31 L HA 0.367 4.706 4.340 -0.001 0.000 0.229 31 L C 1.582 178.352 176.870 -0.166 0.000 1.137 31 L CA 0.770 55.534 54.840 -0.128 0.000 0.909 31 L CB 0.031 41.999 42.059 -0.152 0.000 1.137 31 L HN 0.497 nan 8.230 nan 0.000 0.470 32 G N -0.605 108.107 108.800 -0.146 0.000 2.159 32 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.227 32 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.227 32 G C 0.051 174.773 174.900 -0.297 0.000 0.986 32 G CA -0.587 44.374 45.100 -0.233 0.000 0.651 32 G HN 0.136 nan 8.290 nan 0.000 0.523 33 F N 0.698 120.549 119.950 -0.166 0.000 2.375 33 F HA 0.579 5.105 4.527 -0.001 0.000 0.333 33 F C 0.968 176.721 175.800 -0.078 0.000 1.104 33 F CA -0.631 57.278 58.000 -0.151 0.000 1.149 33 F CB 1.187 40.059 39.000 -0.214 0.000 1.190 33 F HN -0.006 nan 8.300 nan 0.000 0.533 34 E N 3.264 123.545 120.200 0.135 0.000 1.856 34 E HA 0.209 4.558 4.350 -0.001 0.000 0.263 34 E C -0.717 175.978 176.600 0.159 0.000 1.137 34 E CA -0.058 56.405 56.400 0.106 0.000 1.007 34 E CB -0.133 29.604 29.700 0.063 0.000 1.117 34 E HN 0.481 nan 8.360 nan 0.000 0.438 35 I N 2.821 123.472 120.570 0.135 0.000 2.312 35 I HA 0.191 4.361 4.170 -0.001 0.000 0.291 35 I C -0.864 175.326 176.117 0.122 0.000 1.031 35 I CA -0.545 60.828 61.300 0.121 0.000 1.293 35 I CB 0.502 38.538 38.000 0.061 0.000 1.403 35 I HN 0.188 nan 8.210 nan 0.000 0.484 36 D N 8.041 128.537 120.400 0.161 0.000 2.317 36 D HA 0.412 5.052 4.640 -0.001 0.000 0.234 36 D C -0.260 176.082 176.300 0.070 0.000 1.112 36 D CA 0.015 54.100 54.000 0.142 0.000 0.840 36 D CB 1.807 42.765 40.800 0.264 0.000 1.078 36 D HN 0.586 nan 8.370 nan 0.000 0.486 37 A N 2.531 125.383 122.820 0.053 0.000 2.260 37 A HA 0.480 4.800 4.320 -0.001 0.000 0.308 37 A C -0.229 177.368 177.584 0.021 0.000 1.254 37 A CA -0.635 51.423 52.037 0.035 0.000 0.874 37 A CB 0.658 19.678 19.000 0.034 0.000 1.153 37 A HN 0.377 nan 8.150 nan 0.000 0.527 38 V N 4.849 124.778 119.914 0.026 0.000 2.333 38 V HA 0.170 4.289 4.120 -0.001 0.000 0.274 38 V C -0.407 175.723 176.094 0.059 0.000 1.028 38 V CA -0.901 61.422 62.300 0.040 0.000 0.851 38 V CB 0.954 32.803 31.823 0.043 0.000 1.000 38 V HN 0.848 nan 8.190 nan 0.000 0.456 39 N N 3.275 121.999 118.700 0.039 0.000 2.408 39 N HA 0.129 4.868 4.740 -0.001 0.000 0.257 39 N C 1.143 176.676 175.510 0.038 0.000 1.064 39 N CA 0.020 53.092 53.050 0.036 0.000 0.952 39 N CB 1.813 40.302 38.487 0.004 0.000 1.093 39 N HN 0.756 nan 8.380 nan 0.000 0.490 40 S N 0.416 116.106 115.700 -0.016 0.000 2.458 40 S HA 0.066 4.536 4.470 -0.001 0.000 0.223 40 S C 0.921 175.357 174.600 -0.273 0.000 1.019 40 S CA 0.041 58.147 58.200 -0.156 0.000 0.937 40 S CB -0.088 62.912 63.200 -0.334 0.000 0.788 40 S HN 0.409 nan 8.310 nan 0.000 0.511 41 V N -1.499 118.266 119.914 -0.248 0.000 3.130 41 V HA 0.685 4.804 4.120 -0.001 0.000 0.310 41 V C -1.415 174.598 176.094 -0.135 0.000 1.158 41 V CA -1.085 61.032 62.300 -0.306 0.000 1.029 41 V CB 1.859 33.176 31.823 -0.844 0.000 1.057 41 V HN 0.240 nan 8.190 nan 0.000 0.436 42 Q N 1.379 121.188 119.800 0.015 0.000 2.303 42 Q HA 0.623 4.963 4.340 -0.001 0.000 0.267 42 Q C -2.049 174.199 176.000 0.413 0.000 1.011 42 Q CA -0.411 55.496 55.803 0.173 0.000 0.740 42 Q CB 1.653 30.517 28.738 0.209 0.000 1.250 42 Q HN 0.828 nan 8.270 nan 0.000 0.458 43 F N 0.327 120.299 119.950 0.037 0.000 2.598 43 F HA 0.267 4.794 4.527 -0.000 0.000 0.327 43 F C 1.487 177.276 175.800 -0.018 0.000 1.057 43 F CA -0.899 57.128 58.000 0.044 0.000 0.957 43 F CB 2.146 41.183 39.000 0.063 0.000 1.278 43 F HN 0.724 nan 8.300 nan 0.000 0.484 44 S N 0.089 115.889 115.700 0.167 0.000 2.461 44 S HA 0.028 4.497 4.470 -0.001 0.000 0.228 44 S C 0.007 174.567 174.600 -0.068 0.000 1.005 44 S CA 0.421 58.628 58.200 0.011 0.000 0.942 44 S CB -0.472 62.707 63.200 -0.035 0.000 0.776 44 S HN 0.778 nan 8.310 nan 0.000 0.514 45 N N -0.144 118.554 118.700 -0.003 0.000 3.501 45 N HA 0.063 4.803 4.740 -0.001 0.000 0.235 45 N C -1.265 174.291 175.510 0.076 0.000 1.442 45 N CA -0.655 52.320 53.050 -0.125 0.000 0.872 45 N CB 0.274 38.419 38.487 -0.570 0.000 1.414 45 N HN 0.402 nan 8.380 nan 0.000 0.485 46 H N -1.632 117.558 119.070 0.201 0.000 2.745 46 H HA 0.270 4.825 4.556 -0.001 0.000 0.373 46 H C 1.235 176.610 175.328 0.079 0.000 1.226 46 H CA 0.589 56.726 56.048 0.148 0.000 1.435 46 H CB 0.170 29.989 29.762 0.094 0.000 1.461 46 H HN 0.706 nan 8.280 nan 0.000 0.616 47 T N -2.309 112.191 114.554 -0.090 0.000 3.194 47 T HA 0.126 4.476 4.350 -0.001 0.000 0.251 47 T C 1.649 176.142 174.700 -0.345 0.000 1.132 47 T CA 0.119 61.725 62.100 -0.823 0.000 1.028 47 T CB -0.566 67.535 68.868 -1.279 0.000 0.976 47 T HN 0.777 nan 8.240 nan 0.000 0.535 48 G N -0.519 108.381 108.800 0.165 0.000 3.042 48 G HA2 0.269 4.228 3.960 -0.001 0.000 0.212 48 G HA3 0.269 4.228 3.960 -0.001 0.000 0.212 48 G C -0.193 174.752 174.900 0.076 0.000 1.166 48 G CA -0.473 44.697 45.100 0.117 0.000 0.767 48 G HN 0.505 nan 8.290 nan 0.000 0.546 49 Y N -0.719 119.620 120.300 0.066 0.000 2.316 49 Y HA 0.435 4.984 4.550 -0.001 0.000 0.324 49 Y C 1.755 177.739 175.900 0.139 0.000 1.267 49 Y CA -0.123 58.009 58.100 0.054 0.000 1.311 49 Y CB 1.559 40.016 38.460 -0.005 0.000 1.267 49 Y HN 0.039 nan 8.280 nan 0.000 0.516 50 A N 1.130 124.074 122.820 0.207 0.000 1.927 50 A HA -0.189 4.130 4.320 -0.001 0.000 0.220 50 A C -0.016 177.379 177.584 -0.314 0.000 1.185 50 A CA 1.789 53.779 52.037 -0.078 0.000 0.639 50 A CB -0.909 17.999 19.000 -0.153 0.000 0.820 50 A HN 0.843 nan 8.150 nan 0.000 0.451 51 H N -3.783 115.376 119.070 0.148 0.000 2.747 51 H HA 0.542 5.098 4.556 -0.001 0.000 0.371 51 H C -0.869 174.542 175.328 0.139 0.000 1.161 51 H CA -0.280 55.756 56.048 -0.020 0.000 1.167 51 H CB 1.042 30.743 29.762 -0.102 0.000 1.732 51 H HN 0.642 nan 8.280 nan 0.000 0.544 52 W N 0.578 121.875 121.300 -0.004 0.000 3.296 52 W HA 0.717 5.377 4.660 -0.001 0.000 0.314 52 W C -2.168 174.211 176.519 -0.233 0.000 1.238 52 W CA -0.976 56.288 57.345 -0.135 0.000 1.193 52 W CB 1.316 30.691 29.460 -0.143 0.000 1.383 52 W HN 0.257 nan 8.180 nan 0.000 0.545 53 K N 2.182 122.484 120.400 -0.163 0.000 2.508 53 K HA 0.843 5.163 4.320 -0.001 0.000 0.260 53 K C -0.384 176.075 176.600 -0.235 0.000 0.949 53 K CA -0.851 55.276 56.287 -0.266 0.000 0.834 53 K CB 2.214 34.605 32.500 -0.181 0.000 1.365 53 K HN 1.086 nan 8.250 nan 0.000 0.437 54 G N 0.810 109.477 108.800 -0.222 0.000 2.317 54 G HA2 0.275 4.235 3.960 -0.001 0.000 0.293 54 G HA3 0.275 4.235 3.960 -0.001 0.000 0.293 54 G C -1.928 173.087 174.900 0.191 0.000 1.287 54 G CA -0.676 44.455 45.100 0.051 0.000 0.850 54 G HN 0.342 nan 8.290 nan 0.000 0.515 55 Q N -1.486 118.532 119.800 0.364 0.000 2.359 55 Q HA 0.794 5.133 4.340 -0.001 0.000 0.275 55 Q C -0.606 175.571 176.000 0.294 0.000 1.082 55 Q CA -0.845 55.120 55.803 0.269 0.000 0.849 55 Q CB 2.834 31.666 28.738 0.156 0.000 1.377 55 Q HN 0.515 nan 8.270 nan 0.000 0.452 56 V N 1.293 121.309 119.914 0.171 0.000 2.680 56 V HA 0.410 4.530 4.120 -0.001 0.000 0.309 56 V C -1.136 174.974 176.094 0.026 0.000 1.052 56 V CA -0.909 61.428 62.300 0.062 0.000 0.908 56 V CB 1.923 33.787 31.823 0.069 0.000 1.001 56 V HN 0.604 nan 8.190 nan 0.000 0.431 57 L N 5.069 126.273 121.223 -0.031 0.000 2.305 57 L HA 0.489 4.829 4.340 -0.001 0.000 0.281 57 L C 0.104 177.049 176.870 0.125 0.000 1.085 57 L CA 0.306 55.186 54.840 0.066 0.000 0.813 57 L CB 1.033 43.170 42.059 0.131 0.000 1.157 57 L HN 0.920 nan 8.230 nan 0.000 0.436 58 N N 0.743 119.555 118.700 0.187 0.000 2.459 58 N HA 0.298 5.037 4.740 -0.001 0.000 0.288 58 N C 0.528 176.193 175.510 0.258 0.000 1.186 58 N CA -0.183 53.004 53.050 0.228 0.000 0.917 58 N CB 1.020 39.580 38.487 0.122 0.000 1.219 58 N HN 0.485 nan 8.380 nan 0.000 0.525 59 S N -1.306 114.517 115.700 0.205 0.000 2.507 59 S HA -0.116 4.354 4.470 -0.001 0.000 0.235 59 S C 0.578 175.165 174.600 -0.022 0.000 0.988 59 S CA 0.641 58.854 58.200 0.022 0.000 0.944 59 S CB -0.383 62.805 63.200 -0.021 0.000 0.762 59 S HN 0.583 nan 8.310 nan 0.000 0.526 60 D N 1.822 122.238 120.400 0.027 0.000 2.137 60 D HA -0.008 4.632 4.640 -0.001 0.000 0.202 60 D C 1.941 178.255 176.300 0.025 0.000 0.970 60 D CA 1.119 55.129 54.000 0.017 0.000 0.837 60 D CB -0.160 40.656 40.800 0.027 0.000 0.981 60 D HN 0.614 nan 8.370 nan 0.000 0.475 61 E N 0.649 120.880 120.200 0.051 0.000 2.072 61 E HA -0.133 4.216 4.350 -0.001 0.000 0.191 61 E C 2.094 178.726 176.600 0.053 0.000 0.985 61 E CA 0.224 56.659 56.400 0.058 0.000 0.801 61 E CB -0.038 29.709 29.700 0.079 0.000 0.750 61 E HN 0.049 nan 8.360 nan 0.000 0.452 62 L N 1.417 122.668 121.223 0.046 0.000 2.043 62 L HA -0.265 4.074 4.340 -0.001 0.000 0.212 62 L C 2.271 179.121 176.870 -0.032 0.000 1.075 62 L CA 1.894 56.716 54.840 -0.029 0.000 0.752 62 L CB -0.376 41.524 42.059 -0.265 0.000 0.891 62 L HN 0.109 nan 8.230 nan 0.000 0.432 63 Q N -0.715 119.064 119.800 -0.035 0.000 2.079 63 Q HA -0.209 4.131 4.340 -0.001 0.000 0.200 63 Q C 2.083 178.120 176.000 0.062 0.000 0.974 63 Q CA 1.708 57.513 55.803 0.003 0.000 0.840 63 Q CB -0.041 28.684 28.738 -0.022 0.000 0.898 63 Q HN 0.669 nan 8.270 nan 0.000 0.430 64 E N 0.334 120.559 120.200 0.041 0.000 2.049 64 E HA -0.238 4.112 4.350 -0.001 0.000 0.198 64 E C 2.143 178.769 176.600 0.045 0.000 1.007 64 E CA 1.387 57.811 56.400 0.040 0.000 0.809 64 E CB -0.198 29.521 29.700 0.032 0.000 0.749 64 E HN 0.356 nan 8.360 nan 0.000 0.450 65 L N -0.199 121.056 121.223 0.052 0.000 2.046 65 L HA -0.217 4.122 4.340 -0.001 0.000 0.208 65 L C 2.549 179.452 176.870 0.055 0.000 1.077 65 L CA 1.289 56.157 54.840 0.048 0.000 0.747 65 L CB -0.423 41.668 42.059 0.053 0.000 0.896 65 L HN 0.211 nan 8.230 nan 0.000 0.432 66 Y N 0.759 121.041 120.300 -0.029 0.000 2.220 66 Y HA -0.220 4.329 4.550 -0.002 0.000 0.291 66 Y C 2.475 178.368 175.900 -0.013 0.000 1.129 66 Y CA 1.545 59.628 58.100 -0.028 0.000 1.161 66 Y CB -0.033 38.390 38.460 -0.062 0.000 0.997 66 Y HN 0.135 nan 8.280 nan 0.000 0.522 67 E N -0.319 119.912 120.200 0.052 0.000 2.130 67 E HA -0.216 4.133 4.350 -0.001 0.000 0.196 67 E C 2.341 178.880 176.600 -0.102 0.000 0.998 67 E CA 1.122 57.508 56.400 -0.024 0.000 0.806 67 E CB -0.526 29.198 29.700 0.040 0.000 0.738 67 E HN 0.679 nan 8.360 nan 0.000 0.459 68 G N 0.657 109.413 108.800 -0.074 0.000 2.422 68 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.218 68 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.218 68 G C 1.512 176.346 174.900 -0.109 0.000 1.146 68 G CA 0.485 45.544 45.100 -0.068 0.000 0.769 68 G HN 0.108 nan 8.290 nan 0.000 0.547 69 L N -0.508 120.609 121.223 -0.176 0.000 2.072 69 L HA 0.082 4.422 4.340 -0.001 0.000 0.205 69 L C 2.894 179.607 176.870 -0.261 0.000 1.079 69 L CA 0.890 55.616 54.840 -0.190 0.000 0.752 69 L CB -0.339 41.622 42.059 -0.163 0.000 0.906 69 L HN 0.141 nan 8.230 nan 0.000 0.436 70 R N 0.639 120.878 120.500 -0.436 0.000 2.081 70 R HA -0.158 4.182 4.340 -0.001 0.000 0.235 70 R C 2.322 178.531 176.300 -0.151 0.000 1.131 70 R CA 1.371 57.279 56.100 -0.320 0.000 0.960 70 R CB -0.247 29.843 30.300 -0.350 0.000 0.856 70 R HN 0.295 nan 8.270 nan 0.000 0.436 71 L N 0.798 121.947 121.223 -0.123 0.000 2.187 71 L HA -0.170 4.169 4.340 -0.001 0.000 0.213 71 L C 1.274 178.109 176.870 -0.059 0.000 1.100 71 L CA 0.982 55.780 54.840 -0.070 0.000 0.765 71 L CB -0.281 41.746 42.059 -0.053 0.000 0.904 71 L HN 0.262 nan 8.230 nan 0.000 0.437 72 N N 0.294 118.952 118.700 -0.069 0.000 2.270 72 N HA 0.006 4.746 4.740 -0.001 0.000 0.198 72 N C 0.681 176.156 175.510 -0.058 0.000 1.117 72 N CA 0.823 53.840 53.050 -0.055 0.000 0.845 72 N CB -0.188 38.270 38.487 -0.049 0.000 0.980 72 N HN 0.401 nan 8.380 nan 0.000 0.486 73 N N 0.862 119.521 118.700 -0.068 0.000 2.725 73 N HA -0.215 4.524 4.740 -0.001 0.000 0.251 73 N C 0.610 176.077 175.510 -0.071 0.000 1.031 73 N CA 1.413 54.425 53.050 -0.063 0.000 0.720 73 N CB -2.434 36.026 38.487 -0.045 0.000 0.930 73 N HN 0.311 nan 8.380 nan 0.000 0.543 74 M N -0.509 119.041 119.600 -0.084 0.000 2.405 74 M HA 0.136 4.616 4.480 -0.001 0.000 0.292 74 M C 0.824 177.087 176.300 -0.061 0.000 1.111 74 M CA -0.108 55.138 55.300 -0.089 0.000 0.979 74 M CB 0.301 32.862 32.600 -0.065 0.000 1.426 74 M HN 0.613 nan 8.290 nan 0.000 0.509 75 N N 1.219 119.900 118.700 -0.033 0.000 3.091 75 N HA 0.117 4.857 4.740 -0.001 0.000 0.301 75 N C -0.589 175.002 175.510 0.136 0.000 1.325 75 N CA 0.076 53.195 53.050 0.114 0.000 1.143 75 N CB -0.535 37.947 38.487 -0.009 0.000 1.450 75 N HN 0.142 nan 8.380 nan 0.000 0.542 76 K N 0.877 121.259 120.400 -0.029 0.000 2.559 76 K HA 0.474 4.794 4.320 -0.001 0.000 0.249 76 K C -1.793 174.676 176.600 -0.218 0.000 0.958 76 K CA -0.660 55.596 56.287 -0.051 0.000 0.901 76 K CB 0.625 33.075 32.500 -0.085 0.000 1.124 76 K HN 0.333 nan 8.250 nan 0.000 0.437 77 Y N 0.386 120.708 120.300 0.037 0.000 2.536 77 Y HA 0.330 4.880 4.550 -0.001 0.000 0.347 77 Y C 0.780 176.700 175.900 0.033 0.000 1.000 77 Y CA -0.848 57.284 58.100 0.054 0.000 1.051 77 Y CB 2.796 41.298 38.460 0.070 0.000 1.259 77 Y HN 0.712 nan 8.280 nan 0.000 0.468 78 D N 0.597 121.121 120.400 0.206 0.000 2.327 78 D HA 0.002 4.641 4.640 -0.001 0.000 0.205 78 D C -0.764 175.428 176.300 -0.180 0.000 0.989 78 D CA 1.264 55.282 54.000 0.031 0.000 0.873 78 D CB 0.533 41.393 40.800 0.100 0.000 0.955 78 D HN 0.373 nan 8.370 nan 0.000 0.515 79 Y N -0.474 119.944 120.300 0.196 0.000 2.544 79 Y HA 0.347 4.897 4.550 0.000 0.000 0.342 79 Y C -0.497 175.460 175.900 0.095 0.000 1.062 79 Y CA -0.989 57.195 58.100 0.140 0.000 1.023 79 Y CB 2.195 40.709 38.460 0.090 0.000 1.308 79 Y HN -0.414 nan 8.280 nan 0.000 0.457 80 V N 3.917 123.984 119.914 0.256 0.000 2.604 80 V HA 0.523 4.642 4.120 -0.001 0.000 0.305 80 V C -1.253 175.003 176.094 0.270 0.000 1.043 80 V CA -0.747 61.629 62.300 0.127 0.000 0.888 80 V CB 1.984 33.750 31.823 -0.096 0.000 0.995 80 V HN 0.517 nan 8.190 nan 0.000 0.429 81 L N 5.018 126.344 121.223 0.172 0.000 2.356 81 L HA 0.900 5.239 4.340 -0.001 0.000 0.277 81 L C -0.008 176.980 176.870 0.196 0.000 0.996 81 L CA 0.301 55.253 54.840 0.187 0.000 0.822 81 L CB 2.038 44.142 42.059 0.075 0.000 1.256 81 L HN 0.936 nan 8.230 nan 0.000 0.413 82 T N 1.148 115.869 114.554 0.279 0.000 2.903 82 T HA 0.977 5.326 4.350 -0.001 0.000 0.299 82 T C -0.239 174.591 174.700 0.218 0.000 1.093 82 T CA -0.100 62.156 62.100 0.260 0.000 1.002 82 T CB 1.878 70.961 68.868 0.358 0.000 1.127 82 T HN 0.839 nan 8.240 nan 0.000 0.488 83 G N 0.069 108.995 108.800 0.210 0.000 3.100 83 G HA2 0.421 4.381 3.960 -0.001 0.000 0.174 83 G HA3 0.421 4.381 3.960 -0.001 0.000 0.174 83 G C -1.422 173.631 174.900 0.255 0.000 1.136 83 G CA -0.824 44.398 45.100 0.203 0.000 0.881 83 G HN 0.763 nan 8.290 nan 0.000 0.616 84 Y N 2.138 122.488 120.300 0.084 0.000 2.770 84 Y HA 0.437 4.987 4.550 -0.001 0.000 0.342 84 Y C 0.582 176.509 175.900 0.045 0.000 1.221 84 Y CA 0.478 58.620 58.100 0.069 0.000 1.560 84 Y CB 0.041 38.516 38.460 0.025 0.000 1.213 84 Y HN 0.469 nan 8.280 nan 0.000 0.525 85 T N 3.818 118.246 114.554 -0.210 0.000 2.900 85 T HA 0.692 5.041 4.350 -0.001 0.000 0.295 85 T C 0.326 174.808 174.700 -0.365 0.000 1.044 85 T CA -0.121 61.777 62.100 -0.337 0.000 0.995 85 T CB 1.436 70.270 68.868 -0.056 0.000 1.072 85 T HN 0.717 nan 8.240 nan 0.000 0.473 86 R N 1.628 121.904 120.500 -0.373 0.000 2.404 86 R HA 0.384 4.724 4.340 -0.001 0.000 0.237 86 R C 0.245 176.502 176.300 -0.071 0.000 0.907 86 R CA 0.627 56.606 56.100 -0.201 0.000 1.063 86 R CB -0.619 29.560 30.300 -0.202 0.000 1.134 86 R HN 0.806 nan 8.270 nan 0.000 0.529 87 D N -0.662 119.697 120.400 -0.070 0.000 2.344 87 D HA 0.447 5.086 4.640 -0.001 0.000 0.239 87 D C 1.178 177.515 176.300 0.062 0.000 1.064 87 D CA 0.411 54.417 54.000 0.010 0.000 0.829 87 D CB 1.967 42.774 40.800 0.012 0.000 1.129 87 D HN 0.122 nan 8.370 nan 0.000 0.506 88 K N 2.144 122.568 120.400 0.040 0.000 2.057 88 K HA -0.130 4.189 4.320 -0.001 0.000 0.206 88 K C 2.069 178.679 176.600 0.017 0.000 1.050 88 K CA 1.751 58.047 56.287 0.015 0.000 0.935 88 K CB -1.192 31.314 32.500 0.009 0.000 0.715 88 K HN 0.487 nan 8.250 nan 0.000 0.439 89 S N -0.380 115.343 115.700 0.037 0.000 2.368 89 S HA -0.225 4.245 4.470 -0.001 0.000 0.226 89 S C 1.875 176.500 174.600 0.042 0.000 1.044 89 S CA 1.951 60.171 58.200 0.033 0.000 1.062 89 S CB -0.539 62.691 63.200 0.049 0.000 0.931 89 S HN 0.577 nan 8.310 nan 0.000 0.440 90 F N 1.312 121.228 119.950 -0.057 0.000 2.075 90 F HA 0.003 4.530 4.527 0.000 0.000 0.297 90 F C 2.081 177.827 175.800 -0.090 0.000 1.113 90 F CA 1.683 59.643 58.000 -0.066 0.000 1.218 90 F CB -0.625 38.338 39.000 -0.062 0.000 0.984 90 F HN 0.317 nan 8.300 nan 0.000 0.472 91 L N 0.637 121.927 121.223 0.113 0.000 2.042 91 L HA -0.156 4.184 4.340 -0.001 0.000 0.210 91 L C 2.442 179.227 176.870 -0.143 0.000 1.076 91 L CA 2.122 56.936 54.840 -0.044 0.000 0.749 91 L CB -1.311 40.670 42.059 -0.129 0.000 0.893 91 L HN 0.182 nan 8.230 nan 0.000 0.432 92 A N -1.254 121.493 122.820 -0.121 0.000 1.933 92 A HA -0.254 4.066 4.320 -0.001 0.000 0.218 92 A C 2.294 179.775 177.584 -0.171 0.000 1.175 92 A CA 2.068 54.028 52.037 -0.129 0.000 0.628 92 A CB -0.659 18.287 19.000 -0.090 0.000 0.814 92 A HN 0.526 nan 8.150 nan 0.000 0.444 93 M N -0.066 119.405 119.600 -0.216 0.000 2.117 93 M HA -0.074 4.406 4.480 -0.001 0.000 0.262 93 M C 1.903 177.990 176.300 -0.355 0.000 1.065 93 M CA 1.663 56.789 55.300 -0.289 0.000 1.114 93 M CB -0.750 31.644 32.600 -0.343 0.000 1.361 93 M HN 0.114 nan 8.290 nan 0.000 0.408 94 V N -0.719 118.959 119.914 -0.393 0.000 2.252 94 V HA -0.319 3.801 4.120 -0.001 0.000 0.249 94 V C 2.403 178.319 176.094 -0.296 0.000 1.056 94 V CA 2.005 64.099 62.300 -0.342 0.000 1.022 94 V CB -1.082 30.601 31.823 -0.233 0.000 0.641 94 V HN 0.406 nan 8.190 nan 0.000 0.445 95 V N 0.073 119.851 119.914 -0.228 0.000 2.252 95 V HA -0.323 3.796 4.120 -0.001 0.000 0.249 95 V C 2.341 178.315 176.094 -0.200 0.000 1.056 95 V CA 2.402 64.592 62.300 -0.182 0.000 1.022 95 V CB -0.774 30.974 31.823 -0.124 0.000 0.641 95 V HN 0.583 nan 8.190 nan 0.000 0.445 96 D N -0.113 120.162 120.400 -0.209 0.000 2.106 96 D HA -0.190 4.450 4.640 -0.001 0.000 0.191 96 D C 2.057 178.182 176.300 -0.291 0.000 0.997 96 D CA 1.746 55.617 54.000 -0.215 0.000 0.834 96 D CB -0.295 40.376 40.800 -0.215 0.000 0.956 96 D HN 0.417 nan 8.370 nan 0.000 0.448 97 I N 0.500 120.831 120.570 -0.398 0.000 2.208 97 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 97 I C 2.459 178.345 176.117 -0.385 0.000 1.097 97 I CA 0.617 61.580 61.300 -0.561 0.000 1.363 97 I CB -0.059 37.579 38.000 -0.603 0.000 1.051 97 I HN -0.099 nan 8.210 nan 0.000 0.413 98 V N 0.223 119.937 119.914 -0.332 0.000 2.427 98 V HA -0.271 3.849 4.120 -0.001 0.000 0.248 98 V C 2.402 178.393 176.094 -0.172 0.000 1.051 98 V CA 1.656 63.779 62.300 -0.295 0.000 1.048 98 V CB -0.663 30.885 31.823 -0.458 0.000 0.666 98 V HN 0.466 nan 8.190 nan 0.000 0.456 99 Q N -0.263 119.447 119.800 -0.150 0.000 2.030 99 Q HA -0.238 4.102 4.340 -0.001 0.000 0.204 99 Q C 2.438 178.398 176.000 -0.066 0.000 0.986 99 Q CA 2.071 57.822 55.803 -0.087 0.000 0.843 99 Q CB -0.339 28.351 28.738 -0.080 0.000 0.904 99 Q HN 0.632 nan 8.270 nan 0.000 0.420 100 E N 0.864 121.010 120.200 -0.091 0.000 2.058 100 E HA -0.162 4.187 4.350 -0.001 0.000 0.194 100 E C 2.045 178.657 176.600 0.020 0.000 0.997 100 E CA 0.952 57.332 56.400 -0.034 0.000 0.801 100 E CB -0.457 29.209 29.700 -0.058 0.000 0.746 100 E HN 0.394 nan 8.360 nan 0.000 0.450 101 L N -0.229 120.997 121.223 0.006 0.000 2.191 101 L HA -0.121 4.219 4.340 -0.001 0.000 0.212 101 L C 2.716 179.609 176.870 0.040 0.000 1.103 101 L CA 1.472 56.350 54.840 0.063 0.000 0.769 101 L CB -0.258 41.830 42.059 0.048 0.000 0.908 101 L HN 0.174 nan 8.230 nan 0.000 0.438 102 K N -0.753 119.651 120.400 0.006 0.000 2.243 102 K HA -0.093 4.227 4.320 -0.001 0.000 0.201 102 K C 2.075 178.684 176.600 0.015 0.000 1.051 102 K CA 0.636 56.930 56.287 0.012 0.000 0.970 102 K CB 0.083 32.587 32.500 0.006 0.000 0.755 102 K HN 0.368 nan 8.250 nan 0.000 0.465 103 Q N 0.556 120.363 119.800 0.013 0.000 2.079 103 Q HA -0.197 4.142 4.340 -0.001 0.000 0.200 103 Q C 2.108 178.122 176.000 0.023 0.000 0.974 103 Q CA 1.298 57.111 55.803 0.015 0.000 0.840 103 Q CB 0.041 28.787 28.738 0.013 0.000 0.898 103 Q HN 0.145 nan 8.270 nan 0.000 0.430 104 Q N 0.867 120.689 119.800 0.037 0.000 2.096 104 Q HA -0.126 4.213 4.340 -0.001 0.000 0.204 104 Q C -0.040 175.979 176.000 0.032 0.000 0.982 104 Q CA 1.219 57.048 55.803 0.042 0.000 0.850 104 Q CB 0.183 28.964 28.738 0.071 0.000 0.901 104 Q HN 0.114 nan 8.270 nan 0.000 0.422 105 N N -1.228 117.492 118.700 0.033 0.000 2.607 105 N HA 0.243 4.983 4.740 -0.001 0.000 0.271 105 N C -2.635 172.885 175.510 0.016 0.000 1.142 105 N CA -1.825 51.238 53.050 0.022 0.000 0.810 105 N CB 1.535 40.038 38.487 0.027 0.000 1.306 105 N HN -0.177 nan 8.380 nan 0.000 0.536 106 P HA -0.038 nan 4.420 nan 0.000 0.228 106 P C 0.982 178.285 177.300 0.005 0.000 1.151 106 P CA 1.096 64.202 63.100 0.010 0.000 0.770 106 P CB 0.291 31.997 31.700 0.009 0.000 0.786 107 R N -0.538 119.960 120.500 -0.003 0.000 2.317 107 R HA 0.197 4.536 4.340 -0.001 0.000 0.208 107 R C 0.820 177.093 176.300 -0.045 0.000 0.914 107 R CA -0.123 55.967 56.100 -0.017 0.000 1.060 107 R CB -1.656 28.633 30.300 -0.019 0.000 1.015 107 R HN 0.215 nan 8.270 nan 0.000 0.498 108 L N 1.507 122.712 121.223 -0.030 0.000 2.578 108 L HA 0.137 4.476 4.340 -0.001 0.000 0.279 108 L C -0.442 176.404 176.870 -0.040 0.000 1.227 108 L CA 0.132 54.945 54.840 -0.045 0.000 0.900 108 L CB 1.028 43.095 42.059 0.014 0.000 1.144 108 L HN 0.152 nan 8.230 nan 0.000 0.496 109 V N 6.832 126.671 119.914 -0.125 0.000 2.350 109 V HA 0.132 4.252 4.120 -0.001 0.000 0.276 109 V C -0.354 175.858 176.094 0.196 0.000 1.028 109 V CA -0.327 61.970 62.300 -0.005 0.000 0.860 109 V CB 0.865 32.631 31.823 -0.095 0.000 0.990 109 V HN 0.605 nan 8.190 nan 0.000 0.453 110 Y N 5.288 125.627 120.300 0.065 0.000 2.425 110 Y HA 0.537 5.087 4.550 -0.000 0.000 0.347 110 Y C -0.227 175.737 175.900 0.107 0.000 0.976 110 Y CA -0.876 57.273 58.100 0.082 0.000 1.190 110 Y CB 1.247 39.737 38.460 0.049 0.000 1.136 110 Y HN 0.426 nan 8.280 nan 0.000 0.517 111 V N 7.249 127.319 119.914 0.260 0.000 2.364 111 V HA 0.145 4.265 4.120 -0.001 0.000 0.272 111 V C -0.289 175.744 176.094 -0.102 0.000 1.036 111 V CA -0.667 61.657 62.300 0.040 0.000 0.880 111 V CB 0.826 32.728 31.823 0.132 0.000 0.991 111 V HN 0.903 nan 8.190 nan 0.000 0.460 112 C N 4.943 124.059 119.300 -0.308 0.000 2.322 112 C HA 0.525 4.985 4.460 -0.001 0.000 0.324 112 C C -0.299 174.641 174.990 -0.084 0.000 1.249 112 C CA -0.656 58.198 59.018 -0.274 0.000 1.453 112 C CB 0.524 27.915 27.740 -0.581 0.000 2.145 112 C HN 0.910 nan 8.230 nan 0.000 0.466 113 D N 7.425 127.837 120.400 0.019 0.000 2.411 113 D HA 0.336 4.976 4.640 -0.001 0.000 0.225 113 D C -2.111 174.181 176.300 -0.013 0.000 1.156 113 D CA -1.797 52.205 54.000 0.004 0.000 0.874 113 D CB 1.339 42.167 40.800 0.047 0.000 1.034 113 D HN 0.448 nan 8.370 nan 0.000 0.502 114 P HA 0.079 nan 4.420 nan 0.000 0.231 114 P C -0.303 176.733 177.300 -0.441 0.000 1.811 114 P CA -0.433 62.386 63.100 -0.469 0.000 1.051 114 P CB 0.156 31.567 31.700 -0.482 0.000 1.951 115 V N 4.007 123.815 119.914 -0.175 0.000 2.446 115 V HA 0.029 4.148 4.120 -0.001 0.000 0.276 115 V C 1.572 177.685 176.094 0.032 0.000 1.030 115 V CA 0.767 63.072 62.300 0.009 0.000 1.033 115 V CB 0.266 32.226 31.823 0.227 0.000 0.993 115 V HN 0.361 nan 8.190 nan 0.000 0.477 116 L N 4.085 125.300 121.223 -0.013 0.000 2.953 116 L HA 0.640 4.979 4.340 -0.001 0.000 0.258 116 L C 0.974 177.856 176.870 0.021 0.000 1.100 116 L CA 0.669 55.522 54.840 0.022 0.000 0.971 116 L CB 0.601 42.603 42.059 -0.094 0.000 1.474 116 L HN 0.824 nan 8.230 nan 0.000 0.540 117 G N -1.218 107.486 108.800 -0.160 0.000 2.351 117 G HA2 0.264 4.224 3.960 -0.001 0.000 0.279 117 G HA3 0.264 4.224 3.960 -0.001 0.000 0.279 117 G C -2.335 172.182 174.900 -0.637 0.000 1.297 117 G CA -0.359 44.266 45.100 -0.792 0.000 0.886 117 G HN -0.148 nan 8.290 nan 0.000 0.493 118 D N -0.965 118.907 120.400 -0.881 0.000 2.692 118 D HA 0.337 4.977 4.640 -0.001 0.000 0.290 118 D C -1.035 174.902 176.300 -0.604 0.000 1.281 118 D CA -0.566 53.145 54.000 -0.483 0.000 0.804 118 D CB 1.823 42.476 40.800 -0.245 0.000 1.331 118 D HN 0.334 nan 8.370 nan 0.000 0.432 119 K N 1.189 121.399 120.400 -0.316 0.000 2.273 119 K HA 0.240 4.559 4.320 -0.001 0.000 0.287 119 K C 1.334 177.833 176.600 -0.168 0.000 1.089 119 K CA -0.110 56.018 56.287 -0.264 0.000 0.909 119 K CB 0.442 32.874 32.500 -0.114 0.000 1.123 119 K HN 0.605 nan 8.250 nan 0.000 0.473 120 W N 2.530 123.723 121.300 -0.179 0.000 2.318 120 W HA -0.264 4.396 4.660 -0.001 0.000 0.313 120 W C 1.280 177.763 176.519 -0.061 0.000 1.221 120 W CA 2.062 59.351 57.345 -0.094 0.000 1.266 120 W CB -0.656 28.752 29.460 -0.086 0.000 1.150 120 W HN 0.746 nan 8.180 nan 0.000 0.496 121 D N -3.288 117.077 120.400 -0.057 0.000 2.936 121 D HA 0.454 5.093 4.640 -0.001 0.000 0.297 121 D C 1.198 177.486 176.300 -0.021 0.000 1.677 121 D CA 1.022 55.003 54.000 -0.033 0.000 0.821 121 D CB -0.443 40.342 40.800 -0.026 0.000 1.358 121 D HN 1.707 nan 8.370 nan 0.000 0.448 122 G N -1.687 107.098 108.800 -0.026 0.000 2.336 122 G HA2 0.435 4.395 3.960 -0.001 0.000 0.194 122 G HA3 0.435 4.395 3.960 -0.001 0.000 0.194 122 G C 0.415 175.315 174.900 -0.001 0.000 0.999 122 G CA 0.921 46.022 45.100 0.001 0.000 0.669 122 G HN 1.512 nan 8.290 nan 0.000 0.482 123 E N 0.729 120.904 120.200 -0.042 0.000 2.158 123 E HA 0.737 5.086 4.350 -0.001 0.000 0.271 123 E C 0.348 176.841 176.600 -0.177 0.000 0.911 123 E CA -0.061 56.305 56.400 -0.057 0.000 0.767 123 E CB 1.225 30.903 29.700 -0.037 0.000 1.120 123 E HN 1.606 nan 8.360 nan 0.000 0.405 124 G N -0.044 108.606 108.800 -0.251 0.000 2.415 124 G HA2 0.587 4.546 3.960 -0.001 0.000 0.269 124 G HA3 0.587 4.546 3.960 -0.001 0.000 0.269 124 G C 0.228 174.683 174.900 -0.742 0.000 1.209 124 G CA 0.585 45.182 45.100 -0.839 0.000 0.835 124 G HN 1.273 nan 8.290 nan 0.000 0.534 125 S N 1.643 116.786 115.700 -0.929 0.000 2.614 125 S HA 0.639 5.109 4.470 -0.001 0.000 0.288 125 S C 0.129 174.498 174.600 -0.385 0.000 1.137 125 S CA -0.699 57.255 58.200 -0.409 0.000 0.992 125 S CB 0.903 64.006 63.200 -0.161 0.000 1.026 125 S HN 0.539 nan 8.310 nan 0.000 0.486 126 M N 2.407 121.994 119.600 -0.022 0.000 2.238 126 M HA 0.222 4.702 4.480 -0.001 0.000 0.347 126 M C -0.487 175.939 176.300 0.211 0.000 1.173 126 M CA 0.216 55.584 55.300 0.114 0.000 1.147 126 M CB 0.256 32.974 32.600 0.197 0.000 1.547 126 M HN 0.804 nan 8.290 nan 0.000 0.455 127 Y N 1.401 121.779 120.300 0.130 0.000 2.557 127 Y HA 0.437 4.987 4.550 -0.001 0.000 0.247 127 Y C -0.044 175.984 175.900 0.213 0.000 1.164 127 Y CA -0.402 57.777 58.100 0.133 0.000 1.218 127 Y CB 0.484 39.002 38.460 0.097 0.000 1.210 127 Y HN 0.294 nan 8.280 nan 0.000 0.529 128 V N 0.956 121.064 119.914 0.323 0.000 2.932 128 V HA 0.401 4.520 4.120 -0.001 0.000 0.307 128 V C -2.400 173.798 176.094 0.174 0.000 1.147 128 V CA -2.400 60.050 62.300 0.249 0.000 0.951 128 V CB 2.684 34.667 31.823 0.267 0.000 1.031 128 V HN -0.137 nan 8.190 nan 0.000 0.426 129 P HA 0.050 nan 4.420 nan 0.000 0.261 129 P C 0.814 178.176 177.300 0.103 0.000 1.173 129 P CA 0.283 63.445 63.100 0.104 0.000 0.760 129 P CB 0.470 32.218 31.700 0.079 0.000 0.783 130 E N 2.951 123.204 120.200 0.090 0.000 2.136 130 E HA -0.271 4.079 4.350 -0.001 0.000 0.208 130 E C 1.145 177.787 176.600 0.071 0.000 1.035 130 E CA 1.960 58.406 56.400 0.077 0.000 0.838 130 E CB -0.550 29.186 29.700 0.061 0.000 0.748 130 E HN 0.668 nan 8.360 nan 0.000 0.459 131 D N 0.371 120.808 120.400 0.062 0.000 2.392 131 D HA -0.107 4.533 4.640 -0.001 0.000 0.228 131 D C 1.726 178.058 176.300 0.052 0.000 1.003 131 D CA 0.259 54.288 54.000 0.049 0.000 0.917 131 D CB -0.286 40.537 40.800 0.037 0.000 0.890 131 D HN 0.133 nan 8.370 nan 0.000 0.532 132 L N -0.268 121.004 121.223 0.082 0.000 2.240 132 L HA 0.060 4.399 4.340 -0.001 0.000 0.211 132 L C 2.201 179.175 176.870 0.174 0.000 1.106 132 L CA 0.406 55.308 54.840 0.103 0.000 0.793 132 L CB -0.532 41.630 42.059 0.171 0.000 0.927 132 L HN 0.068 nan 8.230 nan 0.000 0.446 133 L N 0.581 121.898 121.223 0.156 0.000 2.017 133 L HA -0.102 4.238 4.340 -0.001 0.000 0.208 133 L C -0.498 176.437 176.870 0.108 0.000 1.073 133 L CA 2.105 57.031 54.840 0.144 0.000 0.745 133 L CB -1.556 40.539 42.059 0.061 0.000 0.894 133 L HN 0.140 nan 8.230 nan 0.000 0.432 134 P HA -0.148 nan 4.420 nan 0.000 0.216 134 P C 1.998 179.317 177.300 0.032 0.000 1.150 134 P CA 1.444 64.567 63.100 0.038 0.000 0.843 134 P CB -0.049 31.665 31.700 0.022 0.000 0.787 135 V N -2.042 117.882 119.914 0.016 0.000 2.358 135 V HA -0.241 3.879 4.120 -0.001 0.000 0.246 135 V C 2.156 178.216 176.094 -0.057 0.000 1.047 135 V CA 1.672 63.942 62.300 -0.050 0.000 1.035 135 V CB -1.439 30.313 31.823 -0.118 0.000 0.658 135 V HN 0.073 nan 8.190 nan 0.000 0.452 136 Y N 0.587 120.896 120.300 0.014 0.000 2.200 136 Y HA -0.192 4.358 4.550 -0.000 0.000 0.290 136 Y C 2.577 178.474 175.900 -0.005 0.000 1.137 136 Y CA 1.663 59.769 58.100 0.010 0.000 1.163 136 Y CB -0.151 38.309 38.460 0.000 0.000 0.988 136 Y HN 0.160 nan 8.280 nan 0.000 0.518 137 K N -0.130 120.356 120.400 0.144 0.000 2.057 137 K HA -0.179 4.140 4.320 -0.001 0.000 0.206 137 K C 1.610 178.238 176.600 0.046 0.000 1.050 137 K CA 1.917 58.245 56.287 0.068 0.000 0.935 137 K CB -0.073 32.449 32.500 0.037 0.000 0.715 137 K HN 0.351 nan 8.250 nan 0.000 0.439 138 E N -0.838 119.384 120.200 0.036 0.000 2.413 138 E HA -0.016 4.334 4.350 -0.001 0.000 0.203 138 E C 1.579 178.188 176.600 0.016 0.000 0.957 138 E CA 0.217 56.629 56.400 0.020 0.000 0.950 138 E CB 0.862 30.568 29.700 0.010 0.000 0.957 138 E HN -0.087 nan 8.360 nan 0.000 0.497 139 K N -0.739 119.668 120.400 0.011 0.000 2.344 139 K HA 0.167 4.486 4.320 -0.001 0.000 0.200 139 K C 1.900 178.517 176.600 0.028 0.000 1.132 139 K CA 0.482 56.769 56.287 0.000 0.000 0.935 139 K CB 0.234 32.714 32.500 -0.034 0.000 1.089 139 K HN -0.075 nan 8.250 nan 0.000 0.496 140 V N 0.524 120.465 119.914 0.045 0.000 2.341 140 V HA -0.054 4.066 4.120 -0.001 0.000 0.240 140 V C 2.224 178.410 176.094 0.154 0.000 1.035 140 V CA 1.336 63.712 62.300 0.126 0.000 1.033 140 V CB -0.234 31.649 31.823 0.099 0.000 0.678 140 V HN 0.140 nan 8.190 nan 0.000 0.464 141 V N 0.845 120.833 119.914 0.123 0.000 2.407 141 V HA -0.129 3.990 4.120 -0.001 0.000 0.248 141 V C -0.022 176.098 176.094 0.042 0.000 1.055 141 V CA 2.387 64.722 62.300 0.058 0.000 1.049 141 V CB -1.718 30.129 31.823 0.039 0.000 0.662 141 V HN 0.496 nan 8.190 nan 0.000 0.455 142 P HA -0.151 nan 4.420 nan 0.000 0.216 142 P C 1.798 179.140 177.300 0.069 0.000 1.150 142 P CA 1.204 64.333 63.100 0.049 0.000 0.837 142 P CB -0.049 31.676 31.700 0.041 0.000 0.786 143 L N -1.752 119.534 121.223 0.106 0.000 2.395 143 L HA 0.149 4.489 4.340 -0.001 0.000 0.218 143 L C 1.075 178.086 176.870 0.235 0.000 1.130 143 L CA 0.169 55.108 54.840 0.165 0.000 0.826 143 L CB -1.468 40.708 42.059 0.195 0.000 0.941 143 L HN -0.190 nan 8.230 nan 0.000 0.451 144 A N -1.109 121.771 122.820 0.101 0.000 2.322 144 A HA 0.300 4.619 4.320 -0.001 0.000 0.269 144 A C 0.611 178.190 177.584 -0.009 0.000 1.094 144 A CA -0.163 51.817 52.037 -0.096 0.000 0.807 144 A CB 0.210 19.016 19.000 -0.325 0.000 1.047 144 A HN 0.317 nan 8.150 nan 0.000 0.487 145 D N 0.055 120.452 120.400 -0.004 0.000 2.470 145 D HA 0.195 4.834 4.640 -0.001 0.000 0.238 145 D C 0.037 176.361 176.300 0.039 0.000 1.054 145 D CA 0.910 54.938 54.000 0.048 0.000 0.896 145 D CB 0.381 41.233 40.800 0.087 0.000 1.118 145 D HN 0.487 nan 8.370 nan 0.000 0.497 146 I N 2.553 123.124 120.570 0.002 0.000 2.436 146 I HA 0.368 4.537 4.170 -0.001 0.000 0.289 146 I C -0.417 175.658 176.117 -0.070 0.000 1.010 146 I CA -0.915 60.390 61.300 0.009 0.000 1.098 146 I CB 2.240 40.283 38.000 0.072 0.000 1.266 146 I HN -0.168 nan 8.210 nan 0.000 0.434 147 I N 2.325 122.853 120.570 -0.069 0.000 2.785 147 I HA 0.657 4.826 4.170 -0.001 0.000 0.302 147 I C 0.073 176.139 176.117 -0.086 0.000 1.069 147 I CA -0.468 60.769 61.300 -0.105 0.000 1.045 147 I CB 2.467 40.388 38.000 -0.133 0.000 1.236 147 I HN 0.582 nan 8.210 nan 0.000 0.429 148 T N 0.723 115.217 114.554 -0.101 0.000 3.624 148 T HA 0.455 4.804 4.350 -0.001 0.000 0.244 148 T C -2.565 172.025 174.700 -0.182 0.000 1.063 148 T CA -1.438 60.580 62.100 -0.136 0.000 1.252 148 T CB -0.149 68.661 68.868 -0.097 0.000 1.021 148 T HN 0.501 nan 8.240 nan 0.000 0.590 149 P HA 0.191 nan 4.420 nan 0.000 0.272 149 P C -0.093 177.098 177.300 -0.181 0.000 1.223 149 P CA -0.223 62.770 63.100 -0.178 0.000 0.784 149 P CB 0.784 32.377 31.700 -0.178 0.000 0.923 150 N N 0.908 119.519 118.700 -0.149 0.000 2.327 150 N HA -0.005 4.735 4.740 -0.001 0.000 0.257 150 N C 1.289 176.745 175.510 -0.090 0.000 1.281 150 N CA -0.310 52.668 53.050 -0.121 0.000 0.942 150 N CB -0.272 38.166 38.487 -0.082 0.000 1.199 150 N HN 0.492 nan 8.380 nan 0.000 0.532 151 Q N -0.988 118.778 119.800 -0.056 0.000 2.045 151 Q HA -0.238 4.102 4.340 -0.001 0.000 0.206 151 Q C 1.604 177.587 176.000 -0.027 0.000 0.991 151 Q CA 1.729 57.506 55.803 -0.043 0.000 0.851 151 Q CB -0.345 28.383 28.738 -0.017 0.000 0.911 151 Q HN 0.652 nan 8.270 nan 0.000 0.418 152 F N 1.290 121.156 119.950 -0.139 0.000 2.126 152 F HA -0.189 4.338 4.527 -0.001 0.000 0.299 152 F C 1.821 177.529 175.800 -0.153 0.000 1.096 152 F CA 2.106 60.018 58.000 -0.147 0.000 1.255 152 F CB -0.089 38.809 39.000 -0.170 0.000 0.997 152 F HN 0.208 nan 8.300 nan 0.000 0.479 153 E N -0.004 120.085 120.200 -0.184 0.000 2.047 153 E HA -0.154 4.196 4.350 -0.001 0.000 0.191 153 E C 2.419 178.852 176.600 -0.277 0.000 0.987 153 E CA 1.080 57.314 56.400 -0.277 0.000 0.799 153 E CB -0.487 29.096 29.700 -0.195 0.000 0.752 153 E HN 0.454 nan 8.360 nan 0.000 0.449 154 A N 1.457 124.151 122.820 -0.209 0.000 1.892 154 A HA -0.320 3.999 4.320 -0.001 0.000 0.218 154 A C 1.962 179.422 177.584 -0.206 0.000 1.188 154 A CA 1.982 53.907 52.037 -0.186 0.000 0.631 154 A CB -0.627 18.285 19.000 -0.147 0.000 0.822 154 A HN 0.212 nan 8.150 nan 0.000 0.447 155 E N -0.304 119.752 120.200 -0.240 0.000 2.058 155 E HA -0.176 4.173 4.350 -0.001 0.000 0.194 155 E C 2.016 178.434 176.600 -0.303 0.000 0.997 155 E CA 1.310 57.557 56.400 -0.255 0.000 0.801 155 E CB -0.313 29.231 29.700 -0.259 0.000 0.746 155 E HN 0.633 nan 8.360 nan 0.000 0.450 156 L N 0.490 121.444 121.223 -0.448 0.000 2.056 156 L HA -0.184 4.156 4.340 -0.001 0.000 0.207 156 L C 2.469 179.200 176.870 -0.231 0.000 1.078 156 L CA 0.887 55.491 54.840 -0.393 0.000 0.749 156 L CB -0.330 41.418 42.059 -0.519 0.000 0.901 156 L HN 0.188 nan 8.230 nan 0.000 0.433 157 L N -1.337 119.759 121.223 -0.211 0.000 2.093 157 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 157 L C 2.774 179.579 176.870 -0.108 0.000 1.085 157 L CA 0.954 55.713 54.840 -0.135 0.000 0.755 157 L CB -0.443 41.535 42.059 -0.135 0.000 0.904 157 L HN 0.182 nan 8.230 nan 0.000 0.435 158 S N -0.566 115.058 115.700 -0.126 0.000 2.371 158 S HA -0.055 4.415 4.470 -0.001 0.000 0.224 158 S C 1.593 176.143 174.600 -0.084 0.000 1.029 158 S CA 1.135 59.275 58.200 -0.100 0.000 0.978 158 S CB -0.257 62.877 63.200 -0.111 0.000 0.833 158 S HN 0.651 nan 8.310 nan 0.000 0.466 159 G N 0.932 109.672 108.800 -0.101 0.000 2.148 159 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.254 159 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.254 159 G C 0.068 174.926 174.900 -0.071 0.000 0.981 159 G CA 0.245 45.297 45.100 -0.079 0.000 0.670 159 G HN 0.532 nan 8.290 nan 0.000 0.528 160 R N -0.675 119.773 120.500 -0.088 0.000 2.750 160 R HA 0.571 4.910 4.340 -0.001 0.000 0.281 160 R C -0.470 175.763 176.300 -0.112 0.000 0.972 160 R CA -1.038 55.015 56.100 -0.077 0.000 0.912 160 R CB 1.543 31.806 30.300 -0.063 0.000 1.187 160 R HN 0.064 nan 8.270 nan 0.000 0.464 161 K N 1.467 121.799 120.400 -0.113 0.000 2.144 161 K HA 0.409 4.728 4.320 -0.001 0.000 0.270 161 K C -0.496 175.933 176.600 -0.284 0.000 1.005 161 K CA -0.104 56.056 56.287 -0.213 0.000 0.932 161 K CB 0.814 33.197 32.500 -0.194 0.000 1.021 161 K HN 0.403 nan 8.250 nan 0.000 0.462 162 I N 4.193 124.537 120.570 -0.377 0.000 2.382 162 I HA 0.208 4.377 4.170 -0.001 0.000 0.285 162 I C 0.190 176.095 176.117 -0.354 0.000 1.007 162 I CA -0.425 60.715 61.300 -0.268 0.000 1.142 162 I CB 1.089 39.000 38.000 -0.147 0.000 1.289 162 I HN 0.706 nan 8.210 nan 0.000 0.453 163 H N 3.326 122.395 119.070 -0.001 0.000 3.058 163 H HA 0.281 4.837 4.556 -0.001 0.000 0.266 163 H C 0.098 175.426 175.328 0.000 0.000 1.135 163 H CA 0.025 56.074 56.048 0.002 0.000 1.174 163 H CB 0.944 30.707 29.762 0.002 0.000 1.581 163 H HN 0.602 nan 8.280 nan 0.000 0.553 164 S N -1.023 114.726 115.700 0.081 0.000 2.596 164 S HA 0.148 4.618 4.470 -0.001 0.000 0.270 164 S C 0.835 175.447 174.600 0.020 0.000 1.155 164 S CA -0.820 57.409 58.200 0.048 0.000 0.827 164 S CB 3.105 66.333 63.200 0.046 0.000 1.130 164 S HN 0.131 nan 8.310 nan 0.000 0.467 165 Q N 0.765 120.573 119.800 0.015 0.000 2.077 165 Q HA -0.258 4.081 4.340 -0.001 0.000 0.206 165 Q C 1.812 177.815 176.000 0.005 0.000 0.989 165 Q CA 2.305 58.112 55.803 0.007 0.000 0.853 165 Q CB -0.366 28.377 28.738 0.007 0.000 0.907 165 Q HN 0.884 nan 8.270 nan 0.000 0.418 166 E N 0.096 120.301 120.200 0.008 0.000 2.065 166 E HA -0.282 4.068 4.350 -0.001 0.000 0.201 166 E C 1.733 178.335 176.600 0.003 0.000 1.016 166 E CA 1.888 58.293 56.400 0.007 0.000 0.818 166 E CB -0.081 29.625 29.700 0.010 0.000 0.749 166 E HN 0.507 nan 8.360 nan 0.000 0.453 167 E N 0.107 120.309 120.200 0.003 0.000 2.110 167 E HA -0.174 4.175 4.350 -0.001 0.000 0.193 167 E C 2.055 178.639 176.600 -0.026 0.000 0.988 167 E CA 0.824 57.218 56.400 -0.011 0.000 0.804 167 E CB -0.180 29.513 29.700 -0.013 0.000 0.745 167 E HN 0.417 nan 8.360 nan 0.000 0.458 168 A N 1.395 124.199 122.820 -0.027 0.000 1.892 168 A HA -0.216 4.103 4.320 -0.001 0.000 0.218 168 A C 2.211 179.780 177.584 -0.025 0.000 1.188 168 A CA 1.347 53.363 52.037 -0.035 0.000 0.631 168 A CB -0.783 18.200 19.000 -0.027 0.000 0.822 168 A HN 0.153 nan 8.150 nan 0.000 0.447 169 L N -1.156 120.062 121.223 -0.008 0.000 2.046 169 L HA -0.226 4.113 4.340 -0.001 0.000 0.208 169 L C 3.343 180.219 176.870 0.010 0.000 1.077 169 L CA 1.537 56.381 54.840 0.007 0.000 0.747 169 L CB -0.938 41.130 42.059 0.015 0.000 0.896 169 L HN 0.561 nan 8.230 nan 0.000 0.432 170 R N 0.196 120.697 120.500 0.002 0.000 2.083 170 R HA -0.138 4.201 4.340 -0.001 0.000 0.237 170 R C 2.144 178.437 176.300 -0.011 0.000 1.137 170 R CA 2.086 58.186 56.100 0.000 0.000 0.951 170 R CB -1.884 28.413 30.300 -0.004 0.000 0.851 170 R HN 0.225 nan 8.270 nan 0.000 0.434 171 V N 1.110 121.005 119.914 -0.030 0.000 2.287 171 V HA -0.335 3.784 4.120 -0.001 0.000 0.248 171 V C 2.718 178.775 176.094 -0.061 0.000 1.053 171 V CA 2.477 64.746 62.300 -0.053 0.000 1.027 171 V CB -0.540 31.238 31.823 -0.076 0.000 0.646 171 V HN 0.598 nan 8.190 nan 0.000 0.447 172 M N -0.407 119.159 119.600 -0.056 0.000 2.080 172 M HA -0.226 4.254 4.480 -0.001 0.000 0.260 172 M C 2.033 178.314 176.300 -0.032 0.000 1.068 172 M CA 2.079 57.325 55.300 -0.089 0.000 1.109 172 M CB -0.740 31.827 32.600 -0.054 0.000 1.342 172 M HN 0.311 nan 8.290 nan 0.000 0.405 173 D N 0.245 120.697 120.400 0.087 0.000 2.133 173 D HA -0.180 4.459 4.640 -0.001 0.000 0.195 173 D C 1.944 178.295 176.300 0.085 0.000 0.997 173 D CA 1.534 55.622 54.000 0.146 0.000 0.840 173 D CB -0.257 40.594 40.800 0.085 0.000 0.947 173 D HN 0.442 nan 8.370 nan 0.000 0.452 174 M N -0.045 119.567 119.600 0.020 0.000 2.117 174 M HA -0.113 4.367 4.480 -0.001 0.000 0.262 174 M C 2.397 178.688 176.300 -0.014 0.000 1.065 174 M CA 0.990 56.290 55.300 0.000 0.000 1.114 174 M CB -0.191 32.396 32.600 -0.022 0.000 1.361 174 M HN -0.014 nan 8.290 nan 0.000 0.408 175 L N -1.044 120.139 121.223 -0.065 0.000 2.046 175 L HA -0.249 4.090 4.340 -0.001 0.000 0.208 175 L C 2.690 179.506 176.870 -0.091 0.000 1.077 175 L CA 1.067 55.840 54.840 -0.110 0.000 0.747 175 L CB -1.110 40.839 42.059 -0.184 0.000 0.896 175 L HN 0.368 nan 8.230 nan 0.000 0.432 176 H N -0.140 118.921 119.070 -0.014 0.000 2.289 176 H HA -0.154 4.402 4.556 -0.001 0.000 0.296 176 H C 2.541 177.868 175.328 -0.003 0.000 1.091 176 H CA 1.852 57.897 56.048 -0.006 0.000 1.274 176 H CB -0.375 29.385 29.762 -0.002 0.000 1.364 176 H HN 0.293 nan 8.280 nan 0.000 0.490 177 S N 0.484 116.259 115.700 0.125 0.000 2.440 177 S HA -0.142 4.328 4.470 -0.001 0.000 0.238 177 S C 2.252 176.877 174.600 0.042 0.000 1.010 177 S CA 1.088 59.327 58.200 0.065 0.000 0.972 177 S CB -0.192 63.034 63.200 0.043 0.000 0.774 177 S HN 0.345 nan 8.310 nan 0.000 0.501 178 M N -0.015 119.603 119.600 0.030 0.000 2.334 178 M HA 0.131 4.611 4.480 -0.001 0.000 0.266 178 M C 1.872 178.189 176.300 0.028 0.000 1.082 178 M CA 1.211 56.522 55.300 0.019 0.000 1.141 178 M CB 0.093 32.694 32.600 0.002 0.000 1.380 178 M HN 0.527 nan 8.290 nan 0.000 0.440 179 G N -0.862 107.961 108.800 0.038 0.000 4.099 179 G HA2 0.054 4.013 3.960 -0.001 0.000 0.114 179 G HA3 0.054 4.013 3.960 -0.001 0.000 0.114 179 G C -2.519 172.419 174.900 0.063 0.000 1.603 179 G CA -0.545 44.582 45.100 0.045 0.000 1.010 179 G HN 0.131 nan 8.290 nan 0.000 0.324 180 P HA 0.267 nan 4.420 nan 0.000 0.268 180 P C -0.544 176.860 177.300 0.174 0.000 1.204 180 P CA 0.260 63.393 63.100 0.055 0.000 0.768 180 P CB 1.173 32.861 31.700 -0.020 0.000 0.842 181 D N 0.659 121.160 120.400 0.168 0.000 2.347 181 D HA -0.003 4.637 4.640 -0.001 0.000 0.215 181 D C 0.175 176.640 176.300 0.276 0.000 0.976 181 D CA 1.228 55.353 54.000 0.209 0.000 0.884 181 D CB 0.200 41.060 40.800 0.100 0.000 0.915 181 D HN 0.335 nan 8.370 nan 0.000 0.526 182 T N 0.537 115.207 114.554 0.193 0.000 2.841 182 T HA 0.448 4.797 4.350 -0.001 0.000 0.285 182 T C -0.383 174.336 174.700 0.031 0.000 0.991 182 T CA -0.511 61.686 62.100 0.163 0.000 0.966 182 T CB 2.764 71.709 68.868 0.129 0.000 0.962 182 T HN -0.344 nan 8.240 nan 0.000 0.438 183 V N 4.155 124.053 119.914 -0.027 0.000 2.443 183 V HA 0.512 4.631 4.120 -0.001 0.000 0.293 183 V C -0.545 175.515 176.094 -0.057 0.000 1.021 183 V CA -0.702 61.512 62.300 -0.144 0.000 0.848 183 V CB 1.797 33.384 31.823 -0.393 0.000 0.998 183 V HN 0.711 nan 8.190 nan 0.000 0.424 184 V N 6.383 126.268 119.914 -0.049 0.000 2.487 184 V HA 0.500 4.620 4.120 -0.001 0.000 0.298 184 V C -0.120 175.889 176.094 -0.141 0.000 1.028 184 V CA -0.486 61.789 62.300 -0.041 0.000 0.860 184 V CB 2.084 33.945 31.823 0.063 0.000 0.991 184 V HN 0.698 nan 8.190 nan 0.000 0.427 185 I N 4.597 125.088 120.570 -0.133 0.000 2.301 185 I HA 0.154 4.324 4.170 -0.001 0.000 0.292 185 I C 1.627 177.603 176.117 -0.235 0.000 1.046 185 I CA -0.036 61.165 61.300 -0.166 0.000 1.282 185 I CB 1.706 39.639 38.000 -0.110 0.000 1.409 185 I HN 0.834 nan 8.210 nan 0.000 0.484 186 T N 0.729 115.064 114.554 -0.364 0.000 3.118 186 T HA 0.061 4.411 4.350 -0.001 0.000 0.260 186 T C 0.490 175.025 174.700 -0.276 0.000 1.139 186 T CA 0.222 61.980 62.100 -0.570 0.000 1.085 186 T CB -0.190 68.174 68.868 -0.841 0.000 0.934 186 T HN 0.643 nan 8.240 nan 0.000 0.518 187 S N -0.057 115.551 115.700 -0.153 0.000 2.580 187 S HA 0.582 5.052 4.470 -0.001 0.000 0.281 187 S C -1.016 173.558 174.600 -0.043 0.000 1.129 187 S CA -0.614 57.546 58.200 -0.066 0.000 0.862 187 S CB 1.473 64.646 63.200 -0.045 0.000 1.090 187 S HN 0.952 nan 8.310 nan 0.000 0.451 188 S N 0.076 115.769 115.700 -0.012 0.000 2.570 188 S HA 0.573 5.043 4.470 -0.001 0.000 0.270 188 S C -0.327 174.284 174.600 0.018 0.000 1.149 188 S CA -0.751 57.448 58.200 -0.003 0.000 0.837 188 S CB 1.358 64.552 63.200 -0.009 0.000 1.124 188 S HN 0.533 nan 8.310 nan 0.000 0.465 189 D N 0.913 121.326 120.400 0.023 0.000 2.123 189 D HA -0.011 4.629 4.640 -0.001 0.000 0.196 189 D C 0.758 177.084 176.300 0.044 0.000 0.992 189 D CA 0.837 54.859 54.000 0.038 0.000 0.833 189 D CB -0.481 40.349 40.800 0.049 0.000 0.954 189 D HN 0.556 nan 8.370 nan 0.000 0.455 190 L N 2.800 124.045 121.223 0.037 0.000 2.931 190 L HA -0.121 4.219 4.340 -0.001 0.000 0.321 190 L C -1.871 175.021 176.870 0.036 0.000 1.210 190 L CA -0.482 54.380 54.840 0.036 0.000 0.856 190 L CB -0.719 41.354 42.059 0.024 0.000 1.164 190 L HN -0.014 nan 8.230 nan 0.000 0.527 191 P HA 0.031 nan 4.420 nan 0.000 0.268 191 P C -0.567 176.733 177.300 -0.000 0.000 1.205 191 P CA -0.232 62.877 63.100 0.016 0.000 0.771 191 P CB 1.286 32.990 31.700 0.006 0.000 0.858 192 S N 2.606 118.294 115.700 -0.021 0.000 2.454 192 S HA 0.442 4.912 4.470 -0.001 0.000 0.306 192 S C -1.818 172.694 174.600 -0.147 0.000 1.100 192 S CA -1.847 56.301 58.200 -0.087 0.000 1.087 192 S CB 0.714 63.840 63.200 -0.125 0.000 1.019 192 S HN 0.261 nan 8.310 nan 0.000 0.480 193 P HA 0.067 nan 4.420 nan 0.000 0.269 193 P C 0.035 177.206 177.300 -0.215 0.000 1.376 193 P CA 0.482 63.499 63.100 -0.138 0.000 0.775 193 P CB -0.056 31.586 31.700 -0.097 0.000 1.345 194 Q N -1.485 118.084 119.800 -0.384 0.000 2.210 194 Q HA 0.370 4.709 4.340 -0.001 0.000 0.252 194 Q C 0.896 176.583 176.000 -0.522 0.000 0.811 194 Q CA 0.352 55.822 55.803 -0.555 0.000 0.953 194 Q CB 1.825 29.979 28.738 -0.974 0.000 1.136 194 Q HN 0.283 nan 8.270 nan 0.000 0.491 195 G N -0.029 108.543 108.800 -0.380 0.000 2.356 195 G HA2 0.248 4.207 3.960 -0.001 0.000 0.300 195 G HA3 0.248 4.207 3.960 -0.001 0.000 0.300 195 G C 0.132 175.075 174.900 0.072 0.000 1.331 195 G CA -0.126 44.937 45.100 -0.061 0.000 0.905 195 G HN 0.019 nan 8.290 nan 0.000 0.587 196 S N -1.256 114.517 115.700 0.122 0.000 2.357 196 S HA 0.266 4.736 4.470 -0.001 0.000 0.221 196 S C 1.819 176.522 174.600 0.171 0.000 1.031 196 S CA 2.186 60.454 58.200 0.113 0.000 0.982 196 S CB -0.656 62.586 63.200 0.069 0.000 0.853 196 S HN 2.186 nan 8.310 nan 0.000 0.458 197 N N 0.432 119.251 118.700 0.198 0.000 3.210 197 N HA 0.477 5.216 4.740 -0.001 0.000 0.314 197 N C -0.721 174.806 175.510 0.029 0.000 1.291 197 N CA -0.097 53.011 53.050 0.098 0.000 1.202 197 N CB -0.712 37.790 38.487 0.025 0.000 1.475 197 N HN 0.518 nan 8.380 nan 0.000 0.554 198 Y N -1.175 119.134 120.300 0.015 0.000 2.524 198 Y HA 0.657 5.206 4.550 -0.001 0.000 0.347 198 Y C -0.251 175.659 175.900 0.017 0.000 1.005 198 Y CA -1.159 56.951 58.100 0.016 0.000 1.025 198 Y CB 2.340 40.806 38.460 0.011 0.000 1.275 198 Y HN 0.367 nan 8.280 nan 0.000 0.460 199 L N 4.046 125.354 121.223 0.142 0.000 2.354 199 L HA 0.766 5.105 4.340 -0.001 0.000 0.269 199 L C -1.791 175.141 176.870 0.102 0.000 1.005 199 L CA -0.560 54.333 54.840 0.088 0.000 0.819 199 L CB 1.325 43.411 42.059 0.045 0.000 1.311 199 L HN 0.422 nan 8.230 nan 0.000 0.423 200 I N 5.099 125.711 120.570 0.069 0.000 2.436 200 I HA 0.426 4.595 4.170 -0.001 0.000 0.289 200 I C -0.528 175.610 176.117 0.035 0.000 1.010 200 I CA -0.666 60.671 61.300 0.061 0.000 1.098 200 I CB 1.644 39.672 38.000 0.048 0.000 1.266 200 I HN 0.290 nan 8.210 nan 0.000 0.434 201 V N 7.152 127.095 119.914 0.049 0.000 2.483 201 V HA 0.534 4.654 4.120 -0.001 0.000 0.295 201 V C 0.057 176.174 176.094 0.039 0.000 1.035 201 V CA -0.537 61.789 62.300 0.042 0.000 0.896 201 V CB 2.338 34.229 31.823 0.115 0.000 0.986 201 V HN 0.466 nan 8.190 nan 0.000 0.447 202 L N 3.834 125.066 121.223 0.015 0.000 2.386 202 L HA 0.906 5.245 4.340 -0.001 0.000 0.271 202 L C 0.247 177.133 176.870 0.026 0.000 0.993 202 L CA -0.390 54.462 54.840 0.019 0.000 0.819 202 L CB 2.312 44.372 42.059 0.000 0.000 1.294 202 L HN 0.769 nan 8.230 nan 0.000 0.414 203 G N 0.503 109.332 108.800 0.049 0.000 2.638 203 G HA2 0.640 4.600 3.960 -0.001 0.000 0.302 203 G HA3 0.640 4.600 3.960 -0.001 0.000 0.302 203 G C -1.353 173.594 174.900 0.079 0.000 1.365 203 G CA -0.408 44.731 45.100 0.066 0.000 0.987 203 G HN 0.535 nan 8.290 nan 0.000 0.495 204 S N 0.357 116.123 115.700 0.111 0.000 2.548 204 S HA 0.707 5.177 4.470 -0.001 0.000 0.276 204 S C -1.023 173.721 174.600 0.240 0.000 1.129 204 S CA -0.721 57.585 58.200 0.177 0.000 0.931 204 S CB 2.263 65.615 63.200 0.253 0.000 1.068 204 S HN 0.802 nan 8.310 nan 0.000 0.480 205 Q N 1.809 121.700 119.800 0.152 0.000 2.337 205 Q HA 0.528 4.868 4.340 -0.001 0.000 0.270 205 Q C -1.280 174.723 176.000 0.004 0.000 1.043 205 Q CA -0.676 55.203 55.803 0.127 0.000 0.794 205 Q CB 1.530 30.331 28.738 0.105 0.000 1.281 205 Q HN 0.799 nan 8.270 nan 0.000 0.446 206 R N 2.976 123.439 120.500 -0.063 0.000 2.393 206 R HA 0.582 4.921 4.340 -0.001 0.000 0.310 206 R C -0.714 175.565 176.300 -0.035 0.000 0.968 206 R CA -0.576 55.449 56.100 -0.126 0.000 0.867 206 R CB 1.517 31.652 30.300 -0.275 0.000 1.124 206 R HN 0.643 nan 8.270 nan 0.000 0.450 207 R N 1.529 122.015 120.500 -0.024 0.000 2.643 207 R HA 0.401 4.741 4.340 -0.001 0.000 0.269 207 R C -1.075 175.223 176.300 -0.004 0.000 1.037 207 R CA -1.116 54.984 56.100 0.000 0.000 0.894 207 R CB 1.581 31.893 30.300 0.020 0.000 1.238 207 R HN 0.444 nan 8.270 nan 0.000 0.459 208 R N 2.105 122.606 120.500 0.002 0.000 2.316 208 R HA 0.066 4.406 4.340 -0.001 0.000 0.314 208 R C 0.012 176.315 176.300 0.005 0.000 1.069 208 R CA -0.409 55.692 56.100 0.001 0.000 0.959 208 R CB 0.379 30.681 30.300 0.003 0.000 0.987 208 R HN 0.676 nan 8.270 nan 0.000 0.446 209 N N 4.198 122.900 118.700 0.003 0.000 2.424 209 N HA 0.091 4.830 4.740 -0.001 0.000 0.257 209 N C -1.864 173.650 175.510 0.005 0.000 1.250 209 N CA -1.644 51.410 53.050 0.006 0.000 0.946 209 N CB 0.114 38.603 38.487 0.004 0.000 1.175 209 N HN 0.117 nan 8.380 nan 0.000 0.477 210 P HA -0.313 nan 4.420 nan 0.000 0.224 210 P C 1.186 178.489 177.300 0.004 0.000 1.153 210 P CA 3.195 66.299 63.100 0.005 0.000 0.947 210 P CB -0.356 31.347 31.700 0.006 0.000 0.790 211 A N -1.665 121.156 122.820 0.003 0.000 1.917 211 A HA 0.035 4.354 4.320 -0.001 0.000 0.219 211 A C 1.950 179.535 177.584 0.001 0.000 1.182 211 A CA 2.638 54.677 52.037 0.002 0.000 0.633 211 A CB -1.329 17.672 19.000 0.001 0.000 0.819 211 A HN 0.405 nan 8.150 nan 0.000 0.448 212 G N -2.136 106.664 108.800 0.001 0.000 2.198 212 G HA2 -0.034 3.926 3.960 -0.001 0.000 0.156 212 G HA3 -0.034 3.926 3.960 -0.001 0.000 0.156 212 G C 0.257 175.156 174.900 -0.001 0.000 1.012 212 G CA 0.432 45.532 45.100 0.000 0.000 0.692 212 G HN 1.430 nan 8.290 nan 0.000 0.492 213 S N -0.237 115.462 115.700 -0.002 0.000 2.586 213 S HA 0.694 5.163 4.470 -0.001 0.000 0.274 213 S C 0.174 174.769 174.600 -0.008 0.000 1.281 213 S CA -0.654 57.542 58.200 -0.005 0.000 1.035 213 S CB 2.604 65.801 63.200 -0.005 0.000 0.962 213 S HN 0.814 nan 8.310 nan 0.000 0.512 214 V N 3.412 123.319 119.914 -0.013 0.000 2.372 214 V HA 0.358 4.478 4.120 -0.001 0.000 0.261 214 V C 0.453 176.531 176.094 -0.027 0.000 1.055 214 V CA -0.431 61.856 62.300 -0.021 0.000 0.930 214 V CB 0.091 31.898 31.823 -0.026 0.000 1.031 214 V HN 0.845 nan 8.190 nan 0.000 0.479 215 V N 3.137 123.035 119.914 -0.025 0.000 3.093 215 V HA 0.745 4.865 4.120 -0.001 0.000 0.320 215 V C -0.358 175.711 176.094 -0.041 0.000 1.093 215 V CA -0.970 61.315 62.300 -0.027 0.000 1.016 215 V CB 2.159 33.974 31.823 -0.013 0.000 1.096 215 V HN 0.764 nan 8.190 nan 0.000 0.452 216 M N 1.875 121.452 119.600 -0.037 0.000 2.267 216 M HA 0.520 5.000 4.480 -0.001 0.000 0.289 216 M C -1.067 175.226 176.300 -0.012 0.000 1.043 216 M CA -0.313 54.960 55.300 -0.045 0.000 0.928 216 M CB 1.845 34.399 32.600 -0.077 0.000 1.613 216 M HN 1.062 nan 8.290 nan 0.000 0.450 217 E N 4.719 124.923 120.200 0.006 0.000 2.175 217 E HA 0.475 4.825 4.350 -0.001 0.000 0.278 217 E C -1.278 175.345 176.600 0.038 0.000 0.969 217 E CA -0.480 55.933 56.400 0.022 0.000 0.796 217 E CB 1.310 31.027 29.700 0.029 0.000 1.104 217 E HN 0.670 nan 8.360 nan 0.000 0.395 218 R N 3.948 124.468 120.500 0.033 0.000 2.621 218 R HA 0.468 4.807 4.340 -0.001 0.000 0.292 218 R C -0.659 175.660 176.300 0.033 0.000 0.969 218 R CA -0.813 55.312 56.100 0.042 0.000 0.887 218 R CB 1.188 31.511 30.300 0.040 0.000 1.180 218 R HN 0.518 nan 8.270 nan 0.000 0.450 219 I N -1.965 118.628 120.570 0.038 0.000 3.042 219 I HA 0.645 4.815 4.170 -0.001 0.000 0.310 219 I C -0.696 175.441 176.117 0.032 0.000 1.117 219 I CA -1.009 60.309 61.300 0.030 0.000 1.003 219 I CB 2.088 40.106 38.000 0.030 0.000 1.228 219 I HN 0.451 nan 8.210 nan 0.000 0.443 220 R N 3.620 124.135 120.500 0.026 0.000 2.673 220 R HA 0.788 5.127 4.340 -0.001 0.000 0.281 220 R C -1.911 174.407 176.300 0.031 0.000 0.991 220 R CA -0.830 55.286 56.100 0.028 0.000 0.896 220 R CB 1.940 32.251 30.300 0.019 0.000 1.201 220 R HN 0.899 nan 8.270 nan 0.000 0.457 221 M N 2.470 122.096 119.600 0.044 0.000 2.393 221 M HA 0.285 4.765 4.480 -0.001 0.000 0.299 221 M C -1.624 174.719 176.300 0.070 0.000 1.103 221 M CA -0.766 54.563 55.300 0.049 0.000 0.910 221 M CB 2.560 35.192 32.600 0.054 0.000 1.659 221 M HN 0.469 nan 8.290 nan 0.000 0.445 222 D N 3.640 124.092 120.400 0.086 0.000 2.392 222 D HA 0.530 5.169 4.640 -0.001 0.000 0.228 222 D C -0.964 175.478 176.300 0.236 0.000 1.074 222 D CA 0.057 54.156 54.000 0.165 0.000 0.838 222 D CB 1.052 41.922 40.800 0.117 0.000 1.067 222 D HN 0.348 nan 8.370 nan 0.000 0.511 223 I N 1.810 122.501 120.570 0.201 0.000 2.389 223 I HA 0.299 4.469 4.170 -0.001 0.000 0.288 223 I C 0.419 176.413 176.117 -0.204 0.000 0.999 223 I CA -0.990 60.333 61.300 0.037 0.000 1.129 223 I CB 1.577 39.595 38.000 0.031 0.000 1.288 223 I HN 0.070 nan 8.210 nan 0.000 0.444 224 R N 6.308 126.508 120.500 -0.500 0.000 2.446 224 R HA 0.104 4.444 4.340 -0.001 0.000 0.314 224 R C -0.080 176.013 176.300 -0.345 0.000 1.003 224 R CA 0.007 55.606 56.100 -0.834 0.000 1.018 224 R CB 0.425 30.358 30.300 -0.611 0.000 0.945 224 R HN 0.522 nan 8.270 nan 0.000 0.419 225 K N 2.163 122.400 120.400 -0.272 0.000 2.276 225 K HA 0.140 4.460 4.320 -0.001 0.000 0.259 225 K C -0.506 176.060 176.600 -0.057 0.000 1.001 225 K CA -0.201 56.031 56.287 -0.091 0.000 0.927 225 K CB 1.346 33.820 32.500 -0.044 0.000 0.969 225 K HN 0.282 nan 8.250 nan 0.000 0.490 226 V N 1.077 121.004 119.914 0.022 0.000 2.960 226 V HA 0.061 4.180 4.120 -0.001 0.000 0.315 226 V C -0.530 175.574 176.094 0.017 0.000 1.087 226 V CA -0.540 61.782 62.300 0.038 0.000 0.982 226 V CB 1.983 33.868 31.823 0.104 0.000 1.039 226 V HN 0.723 nan 8.190 nan 0.000 0.437 227 D N 3.041 123.434 120.400 -0.012 0.000 2.982 227 D HA 0.500 5.139 4.640 -0.001 0.000 0.238 227 D C -0.126 176.108 176.300 -0.110 0.000 1.168 227 D CA 0.724 54.696 54.000 -0.047 0.000 0.947 227 D CB -0.243 40.535 40.800 -0.036 0.000 1.147 227 D HN 0.774 nan 8.370 nan 0.000 0.450 228 A N -0.419 122.295 122.820 -0.177 0.000 2.612 228 A HA 0.536 4.855 4.320 -0.001 0.000 0.293 228 A C -1.260 176.041 177.584 -0.472 0.000 1.075 228 A CA -0.661 51.151 52.037 -0.375 0.000 0.680 228 A CB 1.451 20.101 19.000 -0.583 0.000 1.279 228 A HN -0.031 nan 8.150 nan 0.000 0.411 229 V N 1.873 121.503 119.914 -0.474 0.000 2.370 229 V HA 0.489 4.608 4.120 -0.001 0.000 0.279 229 V C -0.753 175.035 176.094 -0.510 0.000 1.029 229 V CA 0.016 62.093 62.300 -0.371 0.000 0.870 229 V CB 0.329 32.029 31.823 -0.204 0.000 0.984 229 V HN 0.653 nan 8.190 nan 0.000 0.451 230 F N 3.611 123.518 119.950 -0.071 0.000 2.408 230 F HA 0.728 5.254 4.527 -0.001 0.000 0.325 230 F C 0.242 175.963 175.800 -0.131 0.000 1.082 230 F CA -0.751 57.203 58.000 -0.076 0.000 1.032 230 F CB 1.701 40.677 39.000 -0.040 0.000 1.259 230 F HN 0.162 nan 8.300 nan 0.000 0.503 231 V N 0.187 120.131 119.914 0.050 0.000 2.823 231 V HA 0.672 4.792 4.120 -0.001 0.000 0.312 231 V C 0.436 176.519 176.094 -0.018 0.000 1.072 231 V CA -0.367 61.847 62.300 -0.144 0.000 0.937 231 V CB 1.096 32.552 31.823 -0.613 0.000 1.013 231 V HN 0.999 nan 8.190 nan 0.000 0.430 232 G N 2.754 111.539 108.800 -0.025 0.000 2.199 232 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.254 232 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.254 232 G C 0.938 175.876 174.900 0.063 0.000 0.982 232 G CA 1.174 46.300 45.100 0.043 0.000 0.632 232 G HN 1.134 nan 8.290 nan 0.000 0.529 233 T N -1.445 113.143 114.554 0.058 0.000 2.962 233 T HA 0.241 4.591 4.350 -0.001 0.000 0.270 233 T C 2.345 177.112 174.700 0.111 0.000 1.088 233 T CA 1.687 63.823 62.100 0.060 0.000 1.127 233 T CB -0.241 68.643 68.868 0.026 0.000 0.883 233 T HN 1.148 nan 8.240 nan 0.000 0.493 234 G N 1.510 110.359 108.800 0.083 0.000 2.408 234 G HA2 -0.081 3.879 3.960 -0.001 0.000 0.215 234 G HA3 -0.081 3.879 3.960 -0.001 0.000 0.215 234 G C 1.307 176.271 174.900 0.107 0.000 1.156 234 G CA 0.527 45.675 45.100 0.080 0.000 0.793 234 G HN 0.429 nan 8.290 nan 0.000 0.535 235 D N 0.486 120.938 120.400 0.086 0.000 2.123 235 D HA -0.113 4.527 4.640 -0.001 0.000 0.196 235 D C 2.345 178.709 176.300 0.107 0.000 0.992 235 D CA 0.705 54.762 54.000 0.095 0.000 0.833 235 D CB -0.152 40.701 40.800 0.088 0.000 0.954 235 D HN 0.269 nan 8.370 nan 0.000 0.455 236 L N -0.114 121.175 121.223 0.111 0.000 2.109 236 L HA 0.006 4.346 4.340 -0.001 0.000 0.207 236 L C 2.062 178.996 176.870 0.107 0.000 1.086 236 L CA 1.053 55.947 54.840 0.090 0.000 0.760 236 L CB -0.681 41.418 42.059 0.067 0.000 0.910 236 L HN -0.093 nan 8.230 nan 0.000 0.437 237 F N 0.235 120.197 119.950 0.019 0.000 2.046 237 F HA -0.286 4.240 4.527 -0.001 0.000 0.297 237 F C 2.389 178.203 175.800 0.024 0.000 1.123 237 F CA 2.042 60.057 58.000 0.026 0.000 1.199 237 F CB -0.352 38.657 39.000 0.016 0.000 0.972 237 F HN 0.167 nan 8.300 nan 0.000 0.474 238 A N 0.236 123.272 122.820 0.359 0.000 1.883 238 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 238 A C 2.328 179.962 177.584 0.083 0.000 1.186 238 A CA 1.993 54.162 52.037 0.219 0.000 0.624 238 A CB -1.605 17.472 19.000 0.129 0.000 0.822 238 A HN 0.534 nan 8.150 nan 0.000 0.444 239 A N -0.986 121.852 122.820 0.031 0.000 1.902 239 A HA -0.136 4.184 4.320 -0.001 0.000 0.217 239 A C 2.154 179.647 177.584 -0.152 0.000 1.181 239 A CA 2.061 54.050 52.037 -0.080 0.000 0.623 239 A CB -0.467 18.498 19.000 -0.059 0.000 0.818 239 A HN 0.438 nan 8.150 nan 0.000 0.443 240 M N -1.202 118.351 119.600 -0.078 0.000 2.319 240 M HA -0.012 4.468 4.480 -0.001 0.000 0.265 240 M C 2.052 178.362 176.300 0.017 0.000 1.068 240 M CA 0.884 56.150 55.300 -0.055 0.000 1.118 240 M CB -1.269 31.360 32.600 0.049 0.000 1.395 240 M HN 0.426 nan 8.290 nan 0.000 0.435 241 L N 0.645 121.878 121.223 0.015 0.000 2.027 241 L HA -0.112 4.227 4.340 -0.001 0.000 0.206 241 L C 2.298 179.206 176.870 0.063 0.000 1.074 241 L CA 1.462 56.358 54.840 0.093 0.000 0.745 241 L CB -1.081 41.094 42.059 0.192 0.000 0.898 241 L HN 0.225 nan 8.230 nan 0.000 0.433 242 L N -0.694 120.502 121.223 -0.046 0.000 1.978 242 L HA -0.304 4.036 4.340 -0.001 0.000 0.218 242 L C 2.466 179.159 176.870 -0.295 0.000 1.075 242 L CA 2.086 56.809 54.840 -0.194 0.000 0.767 242 L CB -0.535 41.295 42.059 -0.382 0.000 0.890 242 L HN 0.356 nan 8.230 nan 0.000 0.434 243 A N -0.970 121.588 122.820 -0.437 0.000 1.877 243 A HA -0.257 4.063 4.320 -0.001 0.000 0.216 243 A C 1.842 179.301 177.584 -0.207 0.000 1.186 243 A CA 1.865 53.596 52.037 -0.509 0.000 0.620 243 A CB -1.258 17.307 19.000 -0.725 0.000 0.822 243 A HN 0.722 nan 8.150 nan 0.000 0.443 244 W N 0.219 121.567 121.300 0.080 0.000 2.658 244 W HA -0.011 4.648 4.660 -0.000 0.000 0.263 244 W C 2.617 179.257 176.519 0.202 0.000 1.274 244 W CA 1.067 58.509 57.345 0.162 0.000 1.343 244 W CB -0.093 29.437 29.460 0.116 0.000 1.106 244 W HN 0.500 nan 8.180 nan 0.000 0.615 245 T N -3.566 111.192 114.554 0.340 0.000 2.942 245 T HA -0.219 4.130 4.350 -0.001 0.000 0.265 245 T C 1.473 176.337 174.700 0.272 0.000 1.062 245 T CA 1.507 63.778 62.100 0.285 0.000 1.139 245 T CB -0.666 68.339 68.868 0.229 0.000 0.883 245 T HN 0.245 nan 8.240 nan 0.000 0.468 246 H N 1.428 120.613 119.070 0.191 0.000 2.387 246 H HA 0.075 4.630 4.556 -0.001 0.000 0.299 246 H C 2.143 177.556 175.328 0.142 0.000 1.099 246 H CA 1.665 57.853 56.048 0.233 0.000 1.315 246 H CB -0.048 29.894 29.762 0.299 0.000 1.380 246 H HN 0.360 nan 8.280 nan 0.000 0.513 247 K N -0.953 119.514 120.400 0.110 0.000 2.211 247 K HA 0.032 4.351 4.320 -0.001 0.000 0.201 247 K C 0.038 176.453 176.600 -0.309 0.000 1.052 247 K CA 0.599 56.815 56.287 -0.119 0.000 0.973 247 K CB 0.485 32.949 32.500 -0.061 0.000 0.766 247 K HN 0.436 nan 8.250 nan 0.000 0.466 248 H N 0.389 119.568 119.070 0.181 0.000 2.317 248 H HA 0.160 4.716 4.556 -0.001 0.000 0.231 248 H C -2.139 173.251 175.328 0.104 0.000 1.442 248 H CA -1.767 54.357 56.048 0.126 0.000 1.336 248 H CB 0.794 30.635 29.762 0.132 0.000 1.533 248 H HN 0.110 nan 8.280 nan 0.000 0.522 249 P HA -0.070 nan 4.420 nan 0.000 0.226 249 P C 0.556 177.918 177.300 0.104 0.000 1.153 249 P CA 0.766 63.934 63.100 0.113 0.000 0.777 249 P CB 0.585 32.320 31.700 0.057 0.000 0.794 250 N N -0.117 118.643 118.700 0.100 0.000 2.338 250 N HA 0.063 4.802 4.740 -0.001 0.000 0.251 250 N C -0.101 175.458 175.510 0.081 0.000 1.199 250 N CA 0.082 53.178 53.050 0.077 0.000 0.879 250 N CB -0.050 38.470 38.487 0.056 0.000 1.159 250 N HN 0.053 nan 8.380 nan 0.000 0.514 251 N N 1.269 120.033 118.700 0.107 0.000 2.732 251 N HA 0.079 4.819 4.740 -0.001 0.000 0.235 251 N C 0.604 176.157 175.510 0.071 0.000 1.466 251 N CA -0.257 52.840 53.050 0.077 0.000 0.751 251 N CB 0.379 38.908 38.487 0.069 0.000 1.317 251 N HN -0.027 nan 8.380 nan 0.000 0.525 252 L N 2.163 123.428 121.223 0.071 0.000 2.081 252 L HA -0.099 4.240 4.340 -0.001 0.000 0.212 252 L C 2.264 179.156 176.870 0.036 0.000 1.080 252 L CA 1.980 56.864 54.840 0.074 0.000 0.754 252 L CB -0.173 41.933 42.059 0.078 0.000 0.893 252 L HN 0.452 nan 8.230 nan 0.000 0.433 253 K N -1.196 119.208 120.400 0.007 0.000 2.009 253 K HA -0.173 4.147 4.320 -0.001 0.000 0.210 253 K C 1.893 178.448 176.600 -0.075 0.000 1.049 253 K CA 2.175 58.448 56.287 -0.024 0.000 0.929 253 K CB -0.265 32.218 32.500 -0.029 0.000 0.714 253 K HN 0.248 nan 8.250 nan 0.000 0.440 254 V N 1.314 121.152 119.914 -0.127 0.000 2.343 254 V HA -0.238 3.881 4.120 -0.001 0.000 0.247 254 V C 2.465 178.402 176.094 -0.262 0.000 1.051 254 V CA 1.921 64.063 62.300 -0.264 0.000 1.036 254 V CB -0.755 30.803 31.823 -0.442 0.000 0.654 254 V HN 0.556 nan 8.190 nan 0.000 0.451 255 A N -0.951 121.810 122.820 -0.098 0.000 1.892 255 A HA -0.306 4.014 4.320 -0.001 0.000 0.218 255 A C 2.328 179.905 177.584 -0.012 0.000 1.188 255 A CA 2.527 54.603 52.037 0.065 0.000 0.631 255 A CB -1.183 17.930 19.000 0.188 0.000 0.822 255 A HN 0.603 nan 8.150 nan 0.000 0.447 256 C N -0.921 118.364 119.300 -0.024 0.000 2.450 256 C HA 0.002 4.462 4.460 -0.001 0.000 0.279 256 C C 2.578 177.499 174.990 -0.115 0.000 1.335 256 C CA 0.869 59.864 59.018 -0.038 0.000 1.749 256 C CB -1.216 26.550 27.740 0.043 0.000 1.963 256 C HN 0.672 nan 8.230 nan 0.000 0.501 257 E N 0.762 120.876 120.200 -0.142 0.000 2.150 257 E HA -0.172 4.177 4.350 -0.001 0.000 0.193 257 E C 2.112 178.563 176.600 -0.248 0.000 0.985 257 E CA 0.956 57.254 56.400 -0.171 0.000 0.814 257 E CB -0.048 29.552 29.700 -0.168 0.000 0.752 257 E HN 0.619 nan 8.360 nan 0.000 0.466 258 K N 0.027 120.200 120.400 -0.379 0.000 2.076 258 K HA -0.014 4.306 4.320 -0.001 0.000 0.204 258 K C 2.294 178.639 176.600 -0.426 0.000 1.051 258 K CA 1.167 57.097 56.287 -0.595 0.000 0.949 258 K CB -0.004 31.740 32.500 -1.260 0.000 0.726 258 K HN -0.012 nan 8.250 nan 0.000 0.443 259 T N 1.198 115.574 114.554 -0.297 0.000 2.665 259 T HA -0.137 4.213 4.350 -0.001 0.000 0.268 259 T C 1.938 176.466 174.700 -0.287 0.000 1.035 259 T CA 1.360 63.341 62.100 -0.199 0.000 1.151 259 T CB -0.149 68.504 68.868 -0.358 0.000 0.862 259 T HN -0.053 nan 8.240 nan 0.000 0.438 260 V N 0.893 120.642 119.914 -0.274 0.000 2.591 260 V HA -0.065 4.054 4.120 -0.001 0.000 0.249 260 V C 2.624 178.652 176.094 -0.111 0.000 1.053 260 V CA 1.349 63.544 62.300 -0.175 0.000 1.068 260 V CB -0.417 31.357 31.823 -0.081 0.000 0.689 260 V HN 0.410 nan 8.190 nan 0.000 0.462 261 S N -0.327 115.297 115.700 -0.128 0.000 2.402 261 S HA -0.186 4.283 4.470 -0.001 0.000 0.229 261 S C 2.097 176.701 174.600 0.006 0.000 1.021 261 S CA 1.860 59.998 58.200 -0.103 0.000 0.974 261 S CB -0.286 62.857 63.200 -0.094 0.000 0.800 261 S HN 0.659 nan 8.310 nan 0.000 0.484 262 T N 3.083 117.657 114.554 0.033 0.000 2.708 262 T HA -0.014 4.336 4.350 -0.001 0.000 0.266 262 T C 1.741 176.470 174.700 0.048 0.000 1.037 262 T CA 0.848 63.015 62.100 0.112 0.000 1.146 262 T CB -0.336 68.606 68.868 0.125 0.000 0.865 262 T HN 0.170 nan 8.240 nan 0.000 0.435 263 L N 0.917 122.127 121.223 -0.023 0.000 2.043 263 L HA -0.183 4.156 4.340 -0.001 0.000 0.212 263 L C 2.447 179.263 176.870 -0.090 0.000 1.075 263 L CA 1.947 56.751 54.840 -0.059 0.000 0.752 263 L CB -1.360 40.671 42.059 -0.047 0.000 0.891 263 L HN 0.537 nan 8.230 nan 0.000 0.432 264 H N -0.508 118.453 119.070 -0.182 0.000 2.289 264 H HA -0.214 4.341 4.556 -0.001 0.000 0.296 264 H C 2.244 177.436 175.328 -0.227 0.000 1.091 264 H CA 2.074 57.974 56.048 -0.247 0.000 1.274 264 H CB 0.087 29.635 29.762 -0.356 0.000 1.364 264 H HN 0.409 nan 8.280 nan 0.000 0.490 265 H N -0.267 118.758 119.070 -0.075 0.000 2.357 265 H HA -0.076 4.480 4.556 -0.001 0.000 0.301 265 H C 2.748 177.987 175.328 -0.149 0.000 1.082 265 H CA 1.243 57.224 56.048 -0.112 0.000 1.342 265 H CB -0.167 29.595 29.762 -0.001 0.000 1.389 265 H HN 0.217 nan 8.280 nan 0.000 0.511 266 V N 1.252 121.155 119.914 -0.018 0.000 2.343 266 V HA -0.211 3.908 4.120 -0.001 0.000 0.247 266 V C 2.799 178.788 176.094 -0.175 0.000 1.051 266 V CA 1.280 63.534 62.300 -0.078 0.000 1.036 266 V CB -0.565 31.212 31.823 -0.076 0.000 0.654 266 V HN 0.235 nan 8.190 nan 0.000 0.451 267 L N -0.334 120.722 121.223 -0.279 0.000 2.072 267 L HA -0.179 4.161 4.340 -0.001 0.000 0.205 267 L C 2.860 179.575 176.870 -0.260 0.000 1.079 267 L CA 1.643 56.243 54.840 -0.399 0.000 0.752 267 L CB -0.785 40.956 42.059 -0.530 0.000 0.906 267 L HN 0.420 nan 8.230 nan 0.000 0.436 268 Q N 0.622 120.226 119.800 -0.327 0.000 2.045 268 Q HA -0.307 4.033 4.340 -0.001 0.000 0.206 268 Q C 2.367 178.298 176.000 -0.116 0.000 0.991 268 Q CA 2.353 57.995 55.803 -0.268 0.000 0.851 268 Q CB -0.456 28.029 28.738 -0.421 0.000 0.911 268 Q HN 0.531 nan 8.270 nan 0.000 0.418 269 R N -1.081 119.363 120.500 -0.093 0.000 2.096 269 R HA -0.104 4.236 4.340 -0.001 0.000 0.235 269 R C 2.413 178.705 176.300 -0.014 0.000 1.127 269 R CA 1.992 58.070 56.100 -0.036 0.000 0.968 269 R CB -0.536 29.750 30.300 -0.023 0.000 0.861 269 R HN 0.560 nan 8.270 nan 0.000 0.440 270 T N 0.728 115.270 114.554 -0.021 0.000 2.812 270 T HA -0.075 4.275 4.350 -0.001 0.000 0.264 270 T C 2.191 176.956 174.700 0.108 0.000 1.042 270 T CA 1.574 63.702 62.100 0.046 0.000 1.140 270 T CB -0.442 68.453 68.868 0.046 0.000 0.870 270 T HN 0.376 nan 8.240 nan 0.000 0.445 271 I N 1.450 122.083 120.570 0.105 0.000 2.179 271 I HA -0.153 4.016 4.170 -0.001 0.000 0.242 271 I C 2.460 178.614 176.117 0.061 0.000 1.088 271 I CA 1.992 63.364 61.300 0.121 0.000 1.357 271 I CB -1.532 36.534 38.000 0.111 0.000 1.051 271 I HN 0.348 nan 8.210 nan 0.000 0.409 272 Q N -0.533 119.287 119.800 0.032 0.000 2.096 272 Q HA -0.223 4.117 4.340 -0.001 0.000 0.204 272 Q C 2.503 178.521 176.000 0.029 0.000 0.982 272 Q CA 2.015 57.832 55.803 0.023 0.000 0.850 272 Q CB -0.512 28.233 28.738 0.012 0.000 0.901 272 Q HN 0.913 nan 8.270 nan 0.000 0.422 273 C N -0.037 119.284 119.300 0.034 0.000 2.446 273 C HA 0.122 4.582 4.460 -0.001 0.000 0.279 273 C C 2.666 177.683 174.990 0.044 0.000 1.366 273 C CA 0.655 59.696 59.018 0.037 0.000 1.763 273 C CB -0.901 26.863 27.740 0.039 0.000 1.929 273 C HN 0.546 nan 8.230 nan 0.000 0.509 274 A N 0.763 123.616 122.820 0.054 0.000 1.929 274 A HA -0.060 4.260 4.320 -0.001 0.000 0.216 274 A C 2.364 179.966 177.584 0.030 0.000 1.176 274 A CA 1.848 53.913 52.037 0.048 0.000 0.628 274 A CB -0.598 18.435 19.000 0.054 0.000 0.816 274 A HN 0.563 nan 8.150 nan 0.000 0.444 275 K N -0.425 119.992 120.400 0.028 0.000 2.026 275 K HA -0.013 4.306 4.320 -0.001 0.000 0.208 275 K C 2.509 179.119 176.600 0.018 0.000 1.048 275 K CA 1.254 57.552 56.287 0.019 0.000 0.929 275 K CB -1.243 31.268 32.500 0.019 0.000 0.713 275 K HN 0.723 nan 8.250 nan 0.000 0.439 276 A N 0.957 123.789 122.820 0.021 0.000 1.865 276 A HA -0.114 4.206 4.320 -0.001 0.000 0.217 276 A C 2.001 179.597 177.584 0.020 0.000 1.191 276 A CA 2.155 54.204 52.037 0.019 0.000 0.623 276 A CB -1.127 17.886 19.000 0.020 0.000 0.826 276 A HN 0.611 nan 8.150 nan 0.000 0.444 286 P HA -0.061 nan 4.420 nan 0.000 0.224 286 P C 1.663 178.892 177.300 -0.118 0.000 1.142 286 P CA 1.014 63.938 63.100 -0.293 0.000 0.778 286 P CB 0.022 31.333 31.700 -0.648 0.000 0.764 287 M N -0.959 118.672 119.600 0.051 0.000 2.159 287 M HA -0.174 4.305 4.480 -0.001 0.000 0.263 287 M C 2.647 179.035 176.300 0.146 0.000 1.063 287 M CA 2.501 57.936 55.300 0.226 0.000 1.110 287 M CB -1.990 30.764 32.600 0.257 0.000 1.374 287 M HN 0.245 nan 8.290 nan 0.000 0.411 288 Q N -0.555 119.298 119.800 0.088 0.000 2.291 288 Q HA -0.039 4.300 4.340 -0.001 0.000 0.206 288 Q C 1.720 177.778 176.000 0.097 0.000 0.976 288 Q CA 2.101 57.950 55.803 0.076 0.000 0.875 288 Q CB -0.995 27.768 28.738 0.041 0.000 0.927 288 Q HN 0.848 nan 8.270 nan 0.000 0.450 289 L N 0.541 121.819 121.223 0.093 0.000 2.667 289 L HA 0.176 4.515 4.340 -0.001 0.000 0.232 289 L C 0.000 177.024 176.870 0.256 0.000 1.138 289 L CA -0.479 54.449 54.840 0.146 0.000 0.921 289 L CB 0.481 42.515 42.059 -0.042 0.000 1.180 289 L HN 0.274 nan 8.230 nan 0.000 0.487 290 E N 1.890 122.236 120.200 0.244 0.000 2.465 290 E HA 0.065 4.415 4.350 -0.001 0.000 0.260 290 E C -0.002 176.749 176.600 0.252 0.000 0.980 290 E CA 0.159 56.744 56.400 0.307 0.000 0.927 290 E CB 0.911 30.819 29.700 0.346 0.000 0.934 290 E HN 0.231 nan 8.360 nan 0.000 0.459 291 L N 3.995 125.354 121.223 0.226 0.000 2.584 291 L HA -0.049 4.291 4.340 -0.001 0.000 0.272 291 L C 1.264 178.084 176.870 -0.084 0.000 1.195 291 L CA 0.195 55.064 54.840 0.050 0.000 0.920 291 L CB 0.069 42.134 42.059 0.010 0.000 1.173 291 L HN 0.099 nan 8.230 nan 0.000 0.489 292 R N 3.718 124.171 120.500 -0.077 0.000 3.641 292 R HA -0.003 4.337 4.340 -0.001 0.000 0.189 292 R C 0.738 176.920 176.300 -0.196 0.000 1.706 292 R CA -0.157 55.871 56.100 -0.120 0.000 1.311 292 R CB -0.019 30.256 30.300 -0.042 0.000 1.330 292 R HN 0.659 nan 8.270 nan 0.000 0.727 293 M N 1.062 120.404 119.600 -0.430 0.000 2.064 293 M HA -0.130 4.350 4.480 -0.001 0.000 0.260 293 M C 1.912 178.145 176.300 -0.111 0.000 1.073 293 M CA 1.653 56.756 55.300 -0.329 0.000 1.124 293 M CB -0.364 31.840 32.600 -0.661 0.000 1.326 293 M HN 0.185 nan 8.290 nan 0.000 0.410 294 V N 0.041 119.764 119.914 -0.318 0.000 2.380 294 V HA -0.308 3.812 4.120 -0.001 0.000 0.251 294 V C 2.084 178.173 176.094 -0.008 0.000 1.063 294 V CA 1.921 64.063 62.300 -0.265 0.000 1.055 294 V CB -0.878 30.767 31.823 -0.297 0.000 0.657 294 V HN 0.539 nan 8.190 nan 0.000 0.455 295 Q N -0.687 119.095 119.800 -0.029 0.000 2.432 295 Q HA 0.040 4.379 4.340 -0.001 0.000 0.205 295 Q C 1.949 177.968 176.000 0.031 0.000 0.945 295 Q CA 0.733 56.539 55.803 0.006 0.000 0.924 295 Q CB 0.072 28.803 28.738 -0.012 0.000 1.016 295 Q HN 0.523 nan 8.270 nan 0.000 0.503 296 S N -0.129 115.602 115.700 0.052 0.000 2.572 296 S HA 0.085 4.554 4.470 -0.001 0.000 0.228 296 S C 1.261 175.905 174.600 0.075 0.000 0.963 296 S CA -0.301 57.929 58.200 0.050 0.000 0.939 296 S CB 0.174 63.395 63.200 0.036 0.000 0.804 296 S HN 0.286 nan 8.310 nan 0.000 0.480 297 K N 2.254 122.732 120.400 0.130 0.000 2.077 297 K HA -0.185 4.135 4.320 -0.001 0.000 0.213 297 K C 2.035 178.652 176.600 0.029 0.000 1.051 297 K CA 1.282 57.631 56.287 0.104 0.000 0.929 297 K CB -0.053 32.555 32.500 0.180 0.000 0.715 297 K HN 0.165 nan 8.250 nan 0.000 0.451 298 R N 0.617 121.131 120.500 0.024 0.000 2.081 298 R HA -0.110 4.230 4.340 -0.001 0.000 0.235 298 R C 1.860 178.149 176.300 -0.019 0.000 1.131 298 R CA 1.510 57.610 56.100 -0.000 0.000 0.960 298 R CB -0.522 29.772 30.300 -0.010 0.000 0.856 298 R HN 0.432 nan 8.270 nan 0.000 0.436 299 D N 0.579 120.955 120.400 -0.040 0.000 2.178 299 D HA -0.095 4.544 4.640 -0.001 0.000 0.201 299 D C 1.993 178.312 176.300 0.031 0.000 0.980 299 D CA 0.900 54.852 54.000 -0.080 0.000 0.842 299 D CB -0.092 40.656 40.800 -0.087 0.000 0.948 299 D HN 0.249 nan 8.370 nan 0.000 0.472 300 I N 0.999 121.603 120.570 0.056 0.000 2.286 300 I HA -0.183 3.986 4.170 -0.001 0.000 0.245 300 I C 2.298 178.512 176.117 0.162 0.000 1.104 300 I CA 0.877 62.238 61.300 0.101 0.000 1.397 300 I CB -0.128 37.876 38.000 0.006 0.000 1.072 300 I HN -0.101 nan 8.210 nan 0.000 0.417 301 E N 0.127 120.376 120.200 0.083 0.000 2.058 301 E HA -0.240 4.109 4.350 -0.001 0.000 0.194 301 E C 0.295 177.020 176.600 0.208 0.000 0.997 301 E CA 1.264 57.724 56.400 0.100 0.000 0.801 301 E CB 0.086 29.808 29.700 0.037 0.000 0.746 301 E HN 0.253 nan 8.360 nan 0.000 0.450 302 D N -0.394 120.091 120.400 0.142 0.000 2.381 302 D HA 0.136 4.775 4.640 -0.001 0.000 0.245 302 D C -2.783 173.527 176.300 0.018 0.000 1.297 302 D CA -1.850 52.214 54.000 0.107 0.000 0.931 302 D CB 0.928 41.765 40.800 0.061 0.000 1.334 302 D HN -0.174 nan 8.370 nan 0.000 0.535 303 P HA 0.193 nan 4.420 nan 0.000 0.287 303 P C -0.165 177.114 177.300 -0.035 0.000 1.281 303 P CA -0.371 62.715 63.100 -0.023 0.000 0.781 303 P CB 1.002 32.718 31.700 0.028 0.000 0.903 304 E N 4.002 124.197 120.200 -0.008 0.000 2.417 304 E HA 0.054 4.403 4.350 -0.001 0.000 0.261 304 E C -0.169 176.506 176.600 0.126 0.000 1.000 304 E CA -0.489 55.946 56.400 0.058 0.000 0.919 304 E CB 0.341 30.078 29.700 0.061 0.000 0.955 304 E HN 0.265 nan 8.360 nan 0.000 0.455 305 I N 6.239 126.806 120.570 -0.005 0.000 2.452 305 I HA -0.059 4.111 4.170 -0.001 0.000 0.287 305 I C 1.060 177.139 176.117 -0.064 0.000 1.079 305 I CA 0.122 61.385 61.300 -0.062 0.000 1.387 305 I CB 0.658 38.596 38.000 -0.104 0.000 1.404 305 I HN 0.491 nan 8.210 nan 0.000 0.522 306 V N 4.401 124.239 119.914 -0.126 0.000 3.398 306 V HA 0.378 4.497 4.120 -0.001 0.000 0.298 306 V C 0.117 176.085 176.094 -0.209 0.000 1.496 306 V CA -0.147 62.035 62.300 -0.198 0.000 1.044 306 V CB 0.449 32.038 31.823 -0.389 0.000 0.880 306 V HN 0.380 nan 8.190 nan 0.000 0.443 307 V N 0.665 120.485 119.914 -0.156 0.000 2.777 307 V HA 0.786 4.905 4.120 -0.001 0.000 0.306 307 V C -0.108 175.936 176.094 -0.084 0.000 1.112 307 V CA 0.161 62.394 62.300 -0.112 0.000 0.917 307 V CB 1.448 33.208 31.823 -0.105 0.000 1.018 307 V HN 0.570 nan 8.190 nan 0.000 0.426 308 Q N 2.027 121.791 119.800 -0.060 0.000 2.230 308 Q HA 0.875 5.215 4.340 -0.001 0.000 0.253 308 Q C 0.074 176.054 176.000 -0.034 0.000 0.919 308 Q CA -0.209 55.563 55.803 -0.052 0.000 0.908 308 Q CB 1.803 30.514 28.738 -0.045 0.000 1.245 308 Q HN 1.689 nan 8.270 nan 0.000 0.437 309 A N 1.582 124.383 122.820 -0.033 0.000 2.340 309 A HA 0.635 4.955 4.320 -0.001 0.000 0.268 309 A C 0.360 177.937 177.584 -0.011 0.000 1.100 309 A CA -0.096 51.932 52.037 -0.014 0.000 0.803 309 A CB 0.350 19.343 19.000 -0.011 0.000 1.043 309 A HN 0.775 nan 8.150 nan 0.000 0.488 310 T N 1.724 116.276 114.554 -0.003 0.000 2.832 310 T HA 0.376 4.726 4.350 -0.001 0.000 0.296 310 T C 0.203 174.903 174.700 0.000 0.000 0.968 310 T CA -0.237 61.861 62.100 -0.003 0.000 1.107 310 T CB 0.795 69.661 68.868 -0.002 0.000 0.916 310 T HN 0.399 nan 8.240 nan 0.000 0.517 311 V N 5.185 125.098 119.914 -0.002 0.000 2.583 311 V HA 0.333 4.453 4.120 -0.001 0.000 0.287 311 V C 0.343 176.439 176.094 0.003 0.000 1.051 311 V CA -0.218 62.082 62.300 0.001 0.000 1.010 311 V CB 0.589 32.411 31.823 -0.002 0.000 0.988 311 V HN 0.672 nan 8.190 nan 0.000 0.478 312 L N 0.000 121.228 121.223 0.008 0.000 2.949 312 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 312 L CA 0.000 54.845 54.840 0.009 0.000 0.813 312 L CB 0.000 42.067 42.059 0.014 0.000 0.961 312 L HN 0.000 nan 8.230 nan 0.000 0.502