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 1sg3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKFFSLADEA EFKSIIISKN KAVDVIGSKL GGQVVSFSDE WFASAENLIQ DATA SEQUENCE PTAPIRDXXX XXXXXXWYDG WETRRHNEME YDWVIIKMGV AAAHIIGGEI DATA SEQUENCE DTAFFNGNHA PFVSIEALYD EGEEGNIVED DSRWVEIVEK FECGPSQRHL DATA SEQUENCE FVRGNGLTKE RFTHIKLKMY PDGGIARFRL YGRVVPPXXX XXXXIIDLAY DATA SEQUENCE VCNGAVALKY SDQHFGSVDN LLLPGRGHDM SDGWETKRSR QPGHTDWAVI DATA SEQUENCE QLGRESSFIE KIIVDTAHFR GNFPQFITVE GCLKXXXXXX XXXXGTWVEL DATA SEQUENCE VGKSKTGPDK EHVYEIRKSI RVSHVKLTII PDGGVKRIRV WGY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.333 176.300 0.056 0.000 1.140 1 M CA 0.000 55.324 55.300 0.039 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 2 K N 3.273 123.703 120.400 0.049 0.000 2.143 2 K HA 0.638 4.954 4.320 -0.007 0.000 0.272 2 K C -1.535 175.039 176.600 -0.043 0.000 1.001 2 K CA -0.202 56.109 56.287 0.039 0.000 0.915 2 K CB 1.002 33.479 32.500 -0.038 0.000 1.047 2 K HN 0.427 nan 8.250 nan 0.000 0.458 3 F N 2.741 122.599 119.950 -0.153 0.000 2.450 3 F HA 0.507 5.030 4.527 -0.006 0.000 0.328 3 F C -0.294 175.330 175.800 -0.293 0.000 1.068 3 F CA -0.487 57.472 58.000 -0.070 0.000 1.007 3 F CB 0.927 39.886 39.000 -0.069 0.000 1.251 3 F HN 0.362 nan 8.300 nan 0.000 0.492 4 F N -0.384 119.647 119.950 0.134 0.000 2.576 4 F HA 0.536 5.059 4.527 -0.007 0.000 0.313 4 F C -0.195 175.627 175.800 0.037 0.000 1.078 4 F CA -0.949 57.086 58.000 0.057 0.000 0.921 4 F CB 2.066 41.055 39.000 -0.018 0.000 1.232 4 F HN 0.372 nan 8.300 nan 0.000 0.459 5 S N 1.641 117.472 115.700 0.219 0.000 2.651 5 S HA 0.518 4.984 4.470 -0.007 0.000 0.291 5 S C 0.858 175.524 174.600 0.110 0.000 1.141 5 S CA -0.889 57.391 58.200 0.133 0.000 1.027 5 S CB 1.281 64.536 63.200 0.092 0.000 1.043 5 S HN 0.693 nan 8.310 nan 0.000 0.530 6 L N 0.745 122.008 121.223 0.066 0.000 2.197 6 L HA -0.216 4.120 4.340 -0.007 0.000 0.215 6 L C 2.902 179.810 176.870 0.062 0.000 1.095 6 L CA 1.698 56.567 54.840 0.048 0.000 0.764 6 L CB -1.161 40.914 42.059 0.026 0.000 0.897 6 L HN 0.956 nan 8.230 nan 0.000 0.436 7 A N -0.538 122.323 122.820 0.069 0.000 1.933 7 A HA -0.188 4.128 4.320 -0.007 0.000 0.218 7 A C 1.476 179.115 177.584 0.092 0.000 1.175 7 A CA 1.760 53.838 52.037 0.069 0.000 0.628 7 A CB -0.228 18.808 19.000 0.061 0.000 0.814 7 A HN 0.412 nan 8.150 nan 0.000 0.444 8 D N -1.388 119.096 120.400 0.139 0.000 2.559 8 D HA 0.100 4.736 4.640 -0.007 0.000 0.234 8 D C 1.080 177.496 176.300 0.194 0.000 1.226 8 D CA -0.023 54.092 54.000 0.191 0.000 0.830 8 D CB 0.259 41.238 40.800 0.298 0.000 1.028 8 D HN 0.686 nan 8.370 nan 0.000 0.492 9 E N 1.357 121.633 120.200 0.126 0.000 2.160 9 E HA -0.211 4.135 4.350 -0.007 0.000 0.195 9 E C 1.948 178.599 176.600 0.085 0.000 0.991 9 E CA 1.030 57.493 56.400 0.105 0.000 0.810 9 E CB 0.232 29.977 29.700 0.075 0.000 0.742 9 E HN 0.216 nan 8.360 nan 0.000 0.466 10 A N 1.184 124.040 122.820 0.061 0.000 1.883 10 A HA -0.291 4.025 4.320 -0.007 0.000 0.217 10 A C 2.100 179.679 177.584 -0.007 0.000 1.186 10 A CA 1.893 53.942 52.037 0.020 0.000 0.624 10 A CB -0.659 18.356 19.000 0.025 0.000 0.822 10 A HN 0.471 nan 8.150 nan 0.000 0.444 11 E N -1.533 118.692 120.200 0.041 0.000 2.072 11 E HA -0.182 4.164 4.350 -0.007 0.000 0.191 11 E C 1.792 178.294 176.600 -0.163 0.000 0.985 11 E CA 1.173 57.590 56.400 0.030 0.000 0.801 11 E CB -0.256 29.570 29.700 0.209 0.000 0.750 11 E HN 0.587 nan 8.360 nan 0.000 0.452 12 F N 1.866 121.499 119.950 -0.527 0.000 2.095 12 F HA -0.157 4.367 4.527 -0.005 0.000 0.298 12 F C 1.992 177.469 175.800 -0.538 0.000 1.104 12 F CA 1.651 59.065 58.000 -0.976 0.000 1.232 12 F CB -0.070 38.372 39.000 -0.931 0.000 0.987 12 F HN -0.140 nan 8.300 nan 0.000 0.475 13 K N -0.149 119.998 120.400 -0.421 0.000 2.209 13 K HA -0.117 4.199 4.320 -0.007 0.000 0.204 13 K C 2.168 178.532 176.600 -0.393 0.000 1.048 13 K CA 1.385 57.396 56.287 -0.459 0.000 0.940 13 K CB -0.208 32.170 32.500 -0.203 0.000 0.729 13 K HN 0.258 nan 8.250 nan 0.000 0.451 14 S N 1.005 116.533 115.700 -0.286 0.000 2.371 14 S HA -0.053 4.412 4.470 -0.007 0.000 0.224 14 S C 1.827 176.295 174.600 -0.220 0.000 1.029 14 S CA 0.746 58.828 58.200 -0.195 0.000 0.978 14 S CB -0.061 63.072 63.200 -0.111 0.000 0.833 14 S HN 0.157 nan 8.310 nan 0.000 0.466 15 I N 1.620 122.017 120.570 -0.289 0.000 2.315 15 I HA -0.083 4.082 4.170 -0.007 0.000 0.248 15 I C 2.022 177.956 176.117 -0.305 0.000 1.117 15 I CA 1.052 62.208 61.300 -0.240 0.000 1.404 15 I CB -1.066 36.805 38.000 -0.216 0.000 1.071 15 I HN 0.247 nan 8.210 nan 0.000 0.419 16 I N 0.427 120.681 120.570 -0.527 0.000 2.206 16 I HA -0.163 4.003 4.170 -0.007 0.000 0.239 16 I C 2.594 178.505 176.117 -0.342 0.000 1.078 16 I CA 1.437 62.422 61.300 -0.525 0.000 1.367 16 I CB -0.673 36.738 38.000 -0.982 0.000 1.078 16 I HN 0.065 nan 8.210 nan 0.000 0.413 17 I N 0.634 120.997 120.570 -0.345 0.000 2.185 17 I HA -0.228 3.937 4.170 -0.007 0.000 0.235 17 I C 2.780 178.824 176.117 -0.123 0.000 1.069 17 I CA 1.474 62.650 61.300 -0.206 0.000 1.354 17 I CB -0.462 37.426 38.000 -0.187 0.000 1.093 17 I HN 0.201 nan 8.210 nan 0.000 0.411 18 S N 0.861 116.493 115.700 -0.113 0.000 2.356 18 S HA -0.158 4.308 4.470 -0.007 0.000 0.223 18 S C 2.030 176.599 174.600 -0.051 0.000 1.032 18 S CA 0.911 59.075 58.200 -0.061 0.000 1.005 18 S CB -0.327 62.839 63.200 -0.056 0.000 0.867 18 S HN 0.230 nan 8.310 nan 0.000 0.449 19 K N 1.495 121.851 120.400 -0.074 0.000 2.167 19 K HA 0.207 4.523 4.320 -0.007 0.000 0.203 19 K C 1.004 177.575 176.600 -0.049 0.000 1.052 19 K CA 0.664 56.919 56.287 -0.053 0.000 0.956 19 K CB -0.351 32.117 32.500 -0.053 0.000 0.735 19 K HN 0.451 nan 8.250 nan 0.000 0.451 20 N N 0.761 119.420 118.700 -0.069 0.000 2.177 20 N HA -0.005 4.731 4.740 -0.007 0.000 0.218 20 N C -0.747 174.740 175.510 -0.037 0.000 1.182 20 N CA -0.008 53.013 53.050 -0.049 0.000 0.882 20 N CB 0.726 39.183 38.487 -0.049 0.000 1.052 20 N HN -0.090 nan 8.380 nan 0.000 0.519 21 K N 0.532 120.906 120.400 -0.044 0.000 3.540 21 K HA -0.197 4.119 4.320 -0.007 0.000 0.274 21 K C -0.178 176.409 176.600 -0.021 0.000 0.890 21 K CA 0.298 56.566 56.287 -0.031 0.000 0.701 21 K CB -2.067 30.421 32.500 -0.020 0.000 1.523 21 K HN 0.326 nan 8.250 nan 0.000 0.450 22 A N -0.455 122.345 122.820 -0.033 0.000 2.313 22 A HA 0.852 5.167 4.320 -0.007 0.000 0.323 22 A C -0.203 177.400 177.584 0.032 0.000 1.133 22 A CA -0.591 51.453 52.037 0.011 0.000 0.847 22 A CB 1.844 20.865 19.000 0.035 0.000 1.308 22 A HN 0.095 nan 8.150 nan 0.000 0.475 23 V N -0.059 119.911 119.914 0.093 0.000 3.159 23 V HA 0.300 4.415 4.120 -0.007 0.000 0.308 23 V C -1.038 175.148 176.094 0.153 0.000 1.190 23 V CA -0.526 61.853 62.300 0.131 0.000 1.037 23 V CB 2.230 34.073 31.823 0.034 0.000 1.060 23 V HN 0.992 nan 8.190 nan 0.000 0.437 24 D N 1.704 122.174 120.400 0.118 0.000 2.498 24 D HA 0.051 4.686 4.640 -0.007 0.000 0.229 24 D C 1.119 177.343 176.300 -0.125 0.000 1.188 24 D CA 0.151 54.064 54.000 -0.145 0.000 1.028 24 D CB 0.692 41.382 40.800 -0.183 0.000 1.087 24 D HN 0.446 nan 8.370 nan 0.000 0.510 25 V N 2.362 122.210 119.914 -0.110 0.000 3.383 25 V HA -0.094 4.022 4.120 -0.007 0.000 0.272 25 V C 1.506 177.530 176.094 -0.116 0.000 1.181 25 V CA 1.243 63.490 62.300 -0.088 0.000 1.171 25 V CB -1.265 30.532 31.823 -0.044 0.000 0.800 25 V HN 0.617 nan 8.190 nan 0.000 0.515 26 I N -1.808 118.656 120.570 -0.178 0.000 4.082 26 I HA 0.587 4.753 4.170 -0.007 0.000 0.337 26 I C 1.209 177.235 176.117 -0.150 0.000 1.352 26 I CA -0.038 61.156 61.300 -0.176 0.000 1.097 26 I CB -0.404 37.438 38.000 -0.264 0.000 1.048 26 I HN 0.133 nan 8.210 nan 0.000 0.393 27 G N 1.781 110.498 108.800 -0.137 0.000 2.432 27 G HA2 0.146 4.102 3.960 -0.007 0.000 0.239 27 G HA3 0.146 4.102 3.960 -0.007 0.000 0.239 27 G C 1.073 175.942 174.900 -0.053 0.000 1.291 27 G CA 0.374 45.421 45.100 -0.090 0.000 0.863 27 G HN 0.462 nan 8.290 nan 0.000 0.560 28 S N 1.761 117.443 115.700 -0.029 0.000 2.382 28 S HA -0.195 4.271 4.470 -0.007 0.000 0.228 28 S C 2.043 176.642 174.600 -0.000 0.000 1.027 28 S CA 1.389 59.583 58.200 -0.011 0.000 0.991 28 S CB -0.232 62.971 63.200 0.005 0.000 0.823 28 S HN 0.849 nan 8.310 nan 0.000 0.469 29 K N 1.560 121.964 120.400 0.006 0.000 2.218 29 K HA -0.062 4.254 4.320 -0.007 0.000 0.205 29 K C 2.000 178.607 176.600 0.011 0.000 1.046 29 K CA 1.652 57.951 56.287 0.020 0.000 0.933 29 K CB -0.463 32.054 32.500 0.028 0.000 0.728 29 K HN 0.594 nan 8.250 nan 0.000 0.454 30 L N -1.736 119.479 121.223 -0.014 0.000 2.664 30 L HA 0.314 4.650 4.340 -0.007 0.000 0.233 30 L C 0.807 177.657 176.870 -0.034 0.000 1.113 30 L CA 0.619 55.439 54.840 -0.035 0.000 0.896 30 L CB 0.667 42.689 42.059 -0.060 0.000 1.163 30 L HN 0.479 nan 8.230 nan 0.000 0.497 31 G N -0.547 108.240 108.800 -0.023 0.000 2.318 31 G HA2 -0.181 3.775 3.960 -0.007 0.000 0.172 31 G HA3 -0.181 3.775 3.960 -0.007 0.000 0.172 31 G C 0.657 175.537 174.900 -0.035 0.000 1.002 31 G CA -0.332 44.756 45.100 -0.021 0.000 0.697 31 G HN 0.639 nan 8.290 nan 0.000 0.483 32 G N 0.062 108.834 108.800 -0.047 0.000 2.353 32 G HA2 0.448 4.404 3.960 -0.007 0.000 0.239 32 G HA3 0.448 4.404 3.960 -0.007 0.000 0.239 32 G C -0.080 174.797 174.900 -0.038 0.000 1.295 32 G CA 0.569 45.633 45.100 -0.059 0.000 0.884 32 G HN 0.519 nan 8.290 nan 0.000 0.537 33 Q N -0.087 119.689 119.800 -0.041 0.000 2.423 33 Q HA 0.449 4.784 4.340 -0.007 0.000 0.278 33 Q C -0.917 175.088 176.000 0.007 0.000 1.097 33 Q CA -0.910 54.886 55.803 -0.012 0.000 0.809 33 Q CB 3.095 31.826 28.738 -0.011 0.000 1.391 33 Q HN 0.381 nan 8.270 nan 0.000 0.428 34 V N 2.599 122.538 119.914 0.042 0.000 2.385 34 V HA 0.068 4.184 4.120 -0.007 0.000 0.269 34 V C 0.693 176.850 176.094 0.104 0.000 1.043 34 V CA 0.062 62.413 62.300 0.085 0.000 0.906 34 V CB 1.097 32.990 31.823 0.116 0.000 0.995 34 V HN 0.755 nan 8.190 nan 0.000 0.467 35 V N 3.660 123.645 119.914 0.120 0.000 2.446 35 V HA 0.066 4.182 4.120 -0.007 0.000 0.244 35 V C 0.981 177.119 176.094 0.073 0.000 1.039 35 V CA 1.611 63.981 62.300 0.115 0.000 1.045 35 V CB 0.587 32.521 31.823 0.185 0.000 0.681 35 V HN 0.851 nan 8.190 nan 0.000 0.459 36 S N -1.486 114.278 115.700 0.107 0.000 2.703 36 S HA 0.718 5.184 4.470 -0.007 0.000 0.273 36 S C -2.015 172.557 174.600 -0.046 0.000 1.178 36 S CA -0.431 57.706 58.200 -0.105 0.000 0.838 36 S CB 1.669 64.951 63.200 0.138 0.000 1.178 36 S HN 0.412 nan 8.310 nan 0.000 0.494 37 F N -0.917 118.912 119.950 -0.201 0.000 2.829 37 F HA 0.499 5.021 4.527 -0.007 0.000 0.319 37 F C 0.670 175.782 175.800 -1.146 0.000 1.153 37 F CA -0.278 57.248 58.000 -0.790 0.000 0.912 37 F CB 0.285 39.053 39.000 -0.388 0.000 1.292 37 F HN 0.435 nan 8.300 nan 0.000 0.447 38 S N -1.101 113.905 115.700 -1.157 0.000 2.388 38 S HA 0.245 4.711 4.470 -0.007 0.000 0.223 38 S C -0.120 174.428 174.600 -0.087 0.000 1.034 38 S CA 1.385 59.151 58.200 -0.724 0.000 0.963 38 S CB -0.017 62.661 63.200 -0.870 0.000 0.827 38 S HN 0.836 nan 8.310 nan 0.000 0.481 39 D N -0.904 119.558 120.400 0.104 0.000 2.599 39 D HA 0.447 5.082 4.640 -0.007 0.000 0.252 39 D C -1.057 175.339 176.300 0.160 0.000 1.232 39 D CA -0.529 53.561 54.000 0.150 0.000 0.819 39 D CB 1.661 42.475 40.800 0.023 0.000 1.401 39 D HN 0.049 nan 8.370 nan 0.000 0.429 40 E N 1.564 121.810 120.200 0.076 0.000 2.933 40 E HA 0.042 4.388 4.350 -0.007 0.000 0.175 40 E C 0.354 176.931 176.600 -0.038 0.000 0.932 40 E CA -0.472 55.906 56.400 -0.037 0.000 1.340 40 E CB 0.138 29.615 29.700 -0.373 0.000 1.025 40 E HN 0.582 nan 8.360 nan 0.000 0.461 41 W N 0.261 121.445 121.300 -0.193 0.000 2.289 41 W HA -0.303 4.352 4.660 -0.007 0.000 0.331 41 W C 0.660 176.913 176.519 -0.443 0.000 1.283 41 W CA 1.797 58.922 57.345 -0.367 0.000 1.252 41 W CB -0.297 28.815 29.460 -0.580 0.000 1.153 41 W HN 0.225 nan 8.180 nan 0.000 0.467 42 F N -0.190 119.720 119.950 -0.067 0.000 2.473 42 F HA 0.290 4.812 4.527 -0.007 0.000 0.294 42 F C 0.986 176.727 175.800 -0.097 0.000 1.103 42 F CA 0.993 58.916 58.000 -0.129 0.000 1.442 42 F CB -0.519 38.451 39.000 -0.050 0.000 1.097 42 F HN -0.146 nan 8.300 nan 0.000 0.547 43 A N -0.697 122.178 122.820 0.093 0.000 2.513 43 A HA 0.548 4.864 4.320 -0.007 0.000 0.296 43 A C -0.307 177.342 177.584 0.109 0.000 1.052 43 A CA -0.711 51.379 52.037 0.089 0.000 0.714 43 A CB 0.495 19.577 19.000 0.136 0.000 1.279 43 A HN -0.098 nan 8.150 nan 0.000 0.397 44 S N 1.003 116.739 115.700 0.060 0.000 2.558 44 S HA 0.317 4.783 4.470 -0.007 0.000 0.288 44 S C 1.671 176.276 174.600 0.008 0.000 1.318 44 S CA 0.245 58.442 58.200 -0.005 0.000 1.056 44 S CB 1.191 64.391 63.200 -0.000 0.000 0.853 44 S HN 1.548 nan 8.310 nan 0.000 0.505 45 A N 2.837 125.507 122.820 -0.250 0.000 2.070 45 A HA -0.108 4.208 4.320 -0.007 0.000 0.220 45 A C 1.869 179.321 177.584 -0.220 0.000 1.159 45 A CA 1.163 52.892 52.037 -0.512 0.000 0.656 45 A CB -0.426 18.029 19.000 -0.908 0.000 0.800 45 A HN 0.897 nan 8.150 nan 0.000 0.453 46 E N 0.148 120.290 120.200 -0.097 0.000 2.204 46 E HA -0.170 4.176 4.350 -0.007 0.000 0.195 46 E C 1.357 177.971 176.600 0.023 0.000 0.990 46 E CA 0.834 57.227 56.400 -0.013 0.000 0.821 46 E CB -0.184 29.531 29.700 0.025 0.000 0.750 46 E HN 0.553 nan 8.360 nan 0.000 0.477 47 N N 0.914 119.641 118.700 0.045 0.000 2.205 47 N HA -0.148 4.587 4.740 -0.007 0.000 0.186 47 N C 1.858 177.424 175.510 0.093 0.000 1.015 47 N CA 0.727 53.824 53.050 0.078 0.000 0.862 47 N CB -0.200 38.333 38.487 0.076 0.000 0.986 47 N HN 0.218 nan 8.380 nan 0.000 0.429 48 L N 0.936 122.212 121.223 0.089 0.000 2.081 48 L HA -0.141 4.195 4.340 -0.007 0.000 0.212 48 L C 1.786 178.722 176.870 0.110 0.000 1.080 48 L CA 1.118 56.036 54.840 0.130 0.000 0.754 48 L CB -0.397 41.731 42.059 0.116 0.000 0.893 48 L HN 0.241 nan 8.230 nan 0.000 0.433 49 I N -3.917 116.684 120.570 0.052 0.000 3.914 49 I HA 0.155 4.321 4.170 -0.007 0.000 0.333 49 I C 0.213 176.341 176.117 0.018 0.000 1.449 49 I CA -0.425 60.881 61.300 0.010 0.000 1.135 49 I CB 0.029 38.010 38.000 -0.032 0.000 1.073 49 I HN 0.033 nan 8.210 nan 0.000 0.401 50 Q N 2.914 122.743 119.800 0.048 0.000 2.340 50 Q HA 0.253 4.589 4.340 -0.007 0.000 0.249 50 Q C -1.437 174.596 176.000 0.055 0.000 0.957 50 Q CA -1.899 53.936 55.803 0.053 0.000 0.882 50 Q CB 1.028 29.811 28.738 0.074 0.000 1.235 50 Q HN 0.145 nan 8.270 nan 0.000 0.439 51 P HA -0.122 nan 4.420 nan 0.000 0.218 51 P C 0.381 177.725 177.300 0.074 0.000 1.149 51 P CA 1.059 64.194 63.100 0.059 0.000 0.817 51 P CB 0.060 31.795 31.700 0.058 0.000 0.785 52 T N -1.707 112.895 114.554 0.080 0.000 2.860 52 T HA 0.498 4.844 4.350 -0.007 0.000 0.299 52 T C 0.483 175.242 174.700 0.099 0.000 1.045 52 T CA -0.678 61.476 62.100 0.090 0.000 1.071 52 T CB 0.735 69.656 68.868 0.089 0.000 0.985 52 T HN 0.189 nan 8.240 nan 0.000 0.537 53 A N 2.482 125.365 122.820 0.105 0.000 2.304 53 A HA 0.601 4.917 4.320 -0.007 0.000 0.271 53 A C -2.330 175.342 177.584 0.146 0.000 1.091 53 A CA -1.846 50.261 52.037 0.116 0.000 0.812 53 A CB -0.709 18.357 19.000 0.109 0.000 1.056 53 A HN 0.727 nan 8.150 nan 0.000 0.489 54 P HA 0.249 nan 4.420 nan 0.000 0.267 54 P C -0.831 176.675 177.300 0.345 0.000 1.209 54 P CA 0.398 63.657 63.100 0.265 0.000 0.763 54 P CB 0.248 32.134 31.700 0.310 0.000 0.816 55 I N 2.572 123.203 120.570 0.101 0.000 2.793 55 I HA 0.508 4.674 4.170 -0.007 0.000 0.313 55 I C 0.891 176.685 176.117 -0.538 0.000 0.998 55 I CA -0.613 60.617 61.300 -0.117 0.000 1.140 55 I CB 1.185 39.186 38.000 0.002 0.000 1.327 55 I HN 0.228 nan 8.210 nan 0.000 0.491 56 R N 1.325 121.383 120.500 -0.737 0.000 2.923 56 R HA 0.415 4.751 4.340 -0.007 0.000 0.252 56 R C -0.961 175.110 176.300 -0.381 0.000 1.130 56 R CA -0.389 55.176 56.100 -0.891 0.000 1.043 56 R CB 1.072 30.625 30.300 -1.246 0.000 1.205 56 R HN 0.753 nan 8.270 nan 0.000 0.495 68 Y N 3.230 123.087 120.300 -0.738 0.000 2.499 68 Y HA 0.265 4.811 4.550 -0.007 0.000 0.347 68 Y C 0.189 175.415 175.900 -1.122 0.000 0.987 68 Y CA -0.798 56.796 58.100 -0.844 0.000 1.044 68 Y CB 1.614 39.799 38.460 -0.459 0.000 1.245 68 Y HN 0.330 nan 8.280 nan 0.000 0.461 69 D N 1.720 121.662 120.400 -0.764 0.000 2.517 69 D HA 0.483 5.119 4.640 -0.007 0.000 0.220 69 D C 0.121 176.403 176.300 -0.030 0.000 1.158 69 D CA 0.652 54.365 54.000 -0.477 0.000 0.992 69 D CB -0.332 40.339 40.800 -0.216 0.000 1.058 69 D HN 0.794 nan 8.370 nan 0.000 0.516 70 G N 1.684 110.521 108.800 0.061 0.000 2.336 70 G HA2 0.179 4.135 3.960 -0.007 0.000 0.286 70 G HA3 0.179 4.135 3.960 -0.007 0.000 0.286 70 G C -2.088 172.995 174.900 0.306 0.000 1.269 70 G CA -0.998 44.282 45.100 0.300 0.000 0.873 70 G HN 0.135 nan 8.290 nan 0.000 0.494 71 W N 1.943 123.265 121.300 0.038 0.000 2.318 71 W HA 0.769 5.425 4.660 -0.007 0.000 0.315 71 W C -0.445 175.996 176.519 -0.131 0.000 1.033 71 W CA -1.104 56.202 57.345 -0.065 0.000 1.275 71 W CB 1.118 30.516 29.460 -0.103 0.000 1.250 71 W HN 0.624 nan 8.180 nan 0.000 0.421 72 E N 4.614 124.670 120.200 -0.240 0.000 2.224 72 E HA 0.460 4.806 4.350 -0.007 0.000 0.265 72 E C -0.470 175.977 176.600 -0.254 0.000 0.878 72 E CA -0.478 55.731 56.400 -0.318 0.000 0.759 72 E CB 1.535 31.260 29.700 0.042 0.000 1.164 72 E HN 0.346 nan 8.360 nan 0.000 0.414 73 T N 1.003 115.325 114.554 -0.385 0.000 2.936 73 T HA 0.558 4.904 4.350 -0.007 0.000 0.282 73 T C 0.356 175.125 174.700 0.115 0.000 1.003 73 T CA -1.031 60.953 62.100 -0.193 0.000 1.005 73 T CB 0.966 69.594 68.868 -0.402 0.000 1.097 73 T HN 0.561 nan 8.240 nan 0.000 0.532 74 R N 0.441 121.000 120.500 0.097 0.000 2.893 74 R HA 0.427 4.763 4.340 -0.007 0.000 0.279 74 R C 0.042 176.324 176.300 -0.029 0.000 1.076 74 R CA -0.552 55.611 56.100 0.106 0.000 1.203 74 R CB -0.025 30.161 30.300 -0.189 0.000 1.137 74 R HN 0.616 nan 8.270 nan 0.000 0.541 75 R N 0.146 120.559 120.500 -0.145 0.000 2.532 75 R HA 0.206 4.541 4.340 -0.007 0.000 0.272 75 R C -0.561 175.462 176.300 -0.462 0.000 1.032 75 R CA -0.576 55.247 56.100 -0.461 0.000 1.089 75 R CB 0.658 30.472 30.300 -0.809 0.000 1.098 75 R HN 0.809 nan 8.270 nan 0.000 0.526 76 H N -0.741 118.299 119.070 -0.050 0.000 2.750 76 H HA -0.246 4.305 4.556 -0.007 0.000 0.327 76 H C -0.580 174.718 175.328 -0.049 0.000 1.199 76 H CA 0.393 56.413 56.048 -0.047 0.000 1.149 76 H CB -1.852 27.882 29.762 -0.046 0.000 1.543 76 H HN 0.717 nan 8.280 nan 0.000 0.427 77 N N 0.873 119.578 118.700 0.009 0.000 2.454 77 N HA -0.007 4.729 4.740 -0.007 0.000 0.260 77 N C 1.012 176.528 175.510 0.009 0.000 1.218 77 N CA 0.116 53.159 53.050 -0.012 0.000 0.904 77 N CB 0.656 39.120 38.487 -0.039 0.000 1.065 77 N HN 0.513 nan 8.380 nan 0.000 0.462 78 E N 1.916 122.115 120.200 -0.002 0.000 2.385 78 E HA 0.042 4.388 4.350 -0.007 0.000 0.194 78 E C 0.163 176.757 176.600 -0.011 0.000 1.013 78 E CA 0.402 56.802 56.400 -0.001 0.000 0.866 78 E CB 0.307 30.003 29.700 -0.005 0.000 0.832 78 E HN 0.620 nan 8.360 nan 0.000 0.500 79 M N 0.765 120.347 119.600 -0.031 0.000 2.247 79 M HA 0.021 4.496 4.480 -0.007 0.000 0.326 79 M C 1.259 177.526 176.300 -0.055 0.000 1.134 79 M CA 0.377 55.635 55.300 -0.069 0.000 1.136 79 M CB 0.515 33.045 32.600 -0.117 0.000 1.454 79 M HN 0.047 nan 8.290 nan 0.000 0.467 80 E N 1.190 121.355 120.200 -0.059 0.000 2.267 80 E HA -0.156 4.190 4.350 -0.007 0.000 0.197 80 E C -0.680 176.060 176.600 0.233 0.000 0.998 80 E CA 1.278 57.740 56.400 0.104 0.000 0.830 80 E CB -0.434 29.394 29.700 0.212 0.000 0.751 80 E HN 0.658 nan 8.360 nan 0.000 0.491 81 Y N -2.191 118.153 120.300 0.074 0.000 2.702 81 Y HA 0.508 5.054 4.550 -0.007 0.000 0.336 81 Y C -1.342 174.575 175.900 0.030 0.000 1.203 81 Y CA -1.686 56.391 58.100 -0.039 0.000 1.072 81 Y CB 0.805 39.050 38.460 -0.359 0.000 1.327 81 Y HN -0.319 nan 8.280 nan 0.000 0.456 82 D N 1.337 121.841 120.400 0.174 0.000 2.387 82 D HA 0.460 5.096 4.640 -0.007 0.000 0.255 82 D C -0.801 175.780 176.300 0.469 0.000 1.081 82 D CA 0.190 54.275 54.000 0.142 0.000 0.994 82 D CB 1.498 42.264 40.800 -0.057 0.000 1.127 82 D HN 0.741 nan 8.370 nan 0.000 0.513 83 W N -0.489 121.058 121.300 0.412 0.000 2.989 83 W HA 0.567 5.222 4.660 -0.007 0.000 0.344 83 W C -2.022 174.599 176.519 0.170 0.000 1.233 83 W CA -0.922 56.596 57.345 0.288 0.000 1.187 83 W CB 0.663 30.247 29.460 0.207 0.000 1.443 83 W HN 0.232 nan 8.180 nan 0.000 0.573 84 V N 1.869 121.996 119.914 0.354 0.000 2.969 84 V HA 0.625 4.740 4.120 -0.007 0.000 0.304 84 V C -1.551 174.726 176.094 0.305 0.000 1.192 84 V CA -0.974 61.420 62.300 0.157 0.000 0.962 84 V CB 2.242 33.782 31.823 -0.472 0.000 1.045 84 V HN 0.550 nan 8.190 nan 0.000 0.428 85 I N 6.723 127.517 120.570 0.373 0.000 2.362 85 I HA 0.532 4.698 4.170 -0.007 0.000 0.289 85 I C -0.599 175.665 176.117 0.244 0.000 0.994 85 I CA -0.411 61.085 61.300 0.327 0.000 1.158 85 I CB 1.634 39.896 38.000 0.436 0.000 1.315 85 I HN 0.464 nan 8.210 nan 0.000 0.451 86 I N 6.318 127.014 120.570 0.209 0.000 2.509 86 I HA 0.363 4.529 4.170 -0.007 0.000 0.293 86 I C -0.257 175.873 176.117 0.021 0.000 1.020 86 I CA -0.793 60.566 61.300 0.099 0.000 1.088 86 I CB 2.083 40.117 38.000 0.058 0.000 1.267 86 I HN 0.458 nan 8.210 nan 0.000 0.430 87 K N 6.744 127.075 120.400 -0.115 0.000 2.213 87 K HA 0.545 4.861 4.320 -0.007 0.000 0.270 87 K C -0.498 175.980 176.600 -0.203 0.000 1.002 87 K CA -0.599 55.476 56.287 -0.355 0.000 0.868 87 K CB 1.048 33.272 32.500 -0.460 0.000 1.093 87 K HN 0.537 nan 8.250 nan 0.000 0.454 88 M N 2.301 121.793 119.600 -0.180 0.000 2.250 88 M HA 0.010 4.486 4.480 -0.007 0.000 0.325 88 M C 1.541 177.780 176.300 -0.101 0.000 1.084 88 M CA 0.479 55.714 55.300 -0.108 0.000 1.161 88 M CB 0.705 33.267 32.600 -0.062 0.000 1.481 88 M HN 0.938 nan 8.290 nan 0.000 0.449 89 G N 1.761 110.513 108.800 -0.079 0.000 2.430 89 G HA2 0.071 4.027 3.960 -0.007 0.000 0.216 89 G HA3 0.071 4.027 3.960 -0.007 0.000 0.216 89 G C 0.551 175.417 174.900 -0.056 0.000 1.146 89 G CA 0.012 45.075 45.100 -0.063 0.000 0.793 89 G HN 0.485 nan 8.290 nan 0.000 0.537 90 V N 0.326 120.204 119.914 -0.060 0.000 3.264 90 V HA 0.437 4.553 4.120 -0.007 0.000 0.304 90 V C 1.914 177.989 176.094 -0.033 0.000 1.086 90 V CA 0.200 62.471 62.300 -0.049 0.000 1.090 90 V CB 1.337 33.130 31.823 -0.050 0.000 1.112 90 V HN 0.313 nan 8.190 nan 0.000 0.472 91 A N 1.427 124.239 122.820 -0.014 0.000 1.902 91 A HA 0.426 4.742 4.320 -0.007 0.000 0.217 91 A C 0.950 178.533 177.584 -0.001 0.000 1.181 91 A CA 1.731 53.765 52.037 -0.005 0.000 0.623 91 A CB -0.259 18.753 19.000 0.021 0.000 0.818 91 A HN 1.632 nan 8.150 nan 0.000 0.443 92 A N -3.630 119.205 122.820 0.024 0.000 2.549 92 A HA 0.722 5.038 4.320 -0.007 0.000 0.291 92 A C -0.701 176.896 177.584 0.022 0.000 1.034 92 A CA 0.081 52.152 52.037 0.057 0.000 0.655 92 A CB -0.222 18.879 19.000 0.169 0.000 1.299 92 A HN 1.999 nan 8.150 nan 0.000 0.427 93 A N 0.379 123.199 122.820 -0.000 0.000 2.566 93 A HA 0.755 5.070 4.320 -0.007 0.000 0.290 93 A C -1.540 175.983 177.584 -0.101 0.000 1.071 93 A CA -0.651 51.367 52.037 -0.031 0.000 0.658 93 A CB 0.747 19.777 19.000 0.050 0.000 1.285 93 A HN 1.047 nan 8.150 nan 0.000 0.427 94 H N 0.777 119.916 119.070 0.114 0.000 2.463 94 H HA 0.490 5.043 4.556 -0.006 0.000 0.332 94 H C -0.520 174.913 175.328 0.174 0.000 1.127 94 H CA -0.211 55.921 56.048 0.140 0.000 1.238 94 H CB 1.315 31.119 29.762 0.070 0.000 1.478 94 H HN 0.420 nan 8.280 nan 0.000 0.499 95 I N 4.510 125.282 120.570 0.337 0.000 2.437 95 I HA 0.000 4.166 4.170 -0.007 0.000 0.298 95 I C 1.431 177.682 176.117 0.223 0.000 0.984 95 I CA -0.382 61.072 61.300 0.258 0.000 1.214 95 I CB 1.604 39.759 38.000 0.257 0.000 1.365 95 I HN 0.552 nan 8.210 nan 0.000 0.469 96 I N 1.017 121.697 120.570 0.184 0.000 3.971 96 I HA 0.492 4.658 4.170 -0.007 0.000 0.303 96 I C 0.801 177.030 176.117 0.186 0.000 1.233 96 I CA 0.214 61.603 61.300 0.149 0.000 1.346 96 I CB -0.250 37.790 38.000 0.067 0.000 1.273 96 I HN 0.603 nan 8.210 nan 0.000 0.448 97 G N -0.234 108.695 108.800 0.216 0.000 2.435 97 G HA2 0.596 4.552 3.960 -0.007 0.000 0.296 97 G HA3 0.596 4.552 3.960 -0.007 0.000 0.296 97 G C -1.036 173.971 174.900 0.178 0.000 1.240 97 G CA 0.073 45.328 45.100 0.258 0.000 0.872 97 G HN 0.687 nan 8.290 nan 0.000 0.480 98 G N -1.348 107.351 108.800 -0.169 0.000 2.321 98 G HA2 0.552 4.508 3.960 -0.007 0.000 0.296 98 G HA3 0.552 4.508 3.960 -0.007 0.000 0.296 98 G C -1.896 172.511 174.900 -0.822 0.000 1.287 98 G CA 0.258 45.154 45.100 -0.339 0.000 0.846 98 G HN 0.769 nan 8.290 nan 0.000 0.508 99 E N -0.843 119.180 120.200 -0.295 0.000 2.317 99 E HA 0.658 5.004 4.350 -0.007 0.000 0.270 99 E C -1.361 175.463 176.600 0.372 0.000 0.885 99 E CA -0.899 55.475 56.400 -0.044 0.000 0.760 99 E CB 1.965 31.714 29.700 0.081 0.000 1.227 99 E HN 0.274 nan 8.360 nan 0.000 0.434 100 I N 3.496 124.365 120.570 0.499 0.000 2.468 100 I HA 0.236 4.402 4.170 -0.007 0.000 0.284 100 I C -1.125 175.162 176.117 0.283 0.000 1.038 100 I CA -0.592 61.004 61.300 0.493 0.000 1.083 100 I CB 1.524 39.919 38.000 0.659 0.000 1.223 100 I HN 0.580 nan 8.210 nan 0.000 0.443 101 D N 4.143 124.652 120.400 0.181 0.000 2.256 101 D HA 0.364 5.000 4.640 -0.007 0.000 0.240 101 D C 0.709 177.059 176.300 0.084 0.000 1.062 101 D CA -0.066 53.966 54.000 0.054 0.000 0.832 101 D CB 1.686 42.519 40.800 0.055 0.000 1.135 101 D HN 0.565 nan 8.370 nan 0.000 0.484 102 T N 0.553 115.117 114.554 0.017 0.000 3.215 102 T HA 0.515 4.861 4.350 -0.007 0.000 0.271 102 T C 0.773 175.571 174.700 0.163 0.000 1.012 102 T CA -0.368 61.810 62.100 0.132 0.000 0.899 102 T CB -0.039 68.885 68.868 0.093 0.000 1.089 102 T HN 0.440 nan 8.240 nan 0.000 0.552 103 A N 1.118 123.924 122.820 -0.025 0.000 2.616 103 A HA 0.316 4.632 4.320 -0.007 0.000 0.234 103 A C 0.807 178.201 177.584 -0.317 0.000 1.024 103 A CA 0.295 52.104 52.037 -0.380 0.000 0.758 103 A CB -1.178 17.501 19.000 -0.534 0.000 0.939 103 A HN 0.819 nan 8.150 nan 0.000 0.510 104 F N -1.259 118.642 119.950 -0.082 0.000 3.059 104 F HA -0.261 4.262 4.527 -0.007 0.000 0.290 104 F C 0.191 175.864 175.800 -0.213 0.000 0.786 104 F CA 1.207 59.074 58.000 -0.222 0.000 1.060 104 F CB -2.267 36.464 39.000 -0.448 0.000 1.327 104 F HN 0.487 nan 8.300 nan 0.000 0.409 105 F N 1.523 121.558 119.950 0.141 0.000 2.319 105 F HA 0.282 4.804 4.527 -0.007 0.000 0.356 105 F C 0.676 176.537 175.800 0.101 0.000 1.100 105 F CA -0.698 57.414 58.000 0.186 0.000 1.220 105 F CB 0.350 39.443 39.000 0.155 0.000 1.506 105 F HN -0.071 nan 8.300 nan 0.000 0.512 106 N N 2.186 121.015 118.700 0.214 0.000 2.767 106 N HA 0.343 5.079 4.740 -0.007 0.000 0.238 106 N C 0.742 176.362 175.510 0.183 0.000 1.083 106 N CA 0.853 53.980 53.050 0.129 0.000 0.964 106 N CB 0.817 39.344 38.487 0.066 0.000 1.252 106 N HN 0.814 nan 8.380 nan 0.000 0.512 107 G N 3.389 112.400 108.800 0.351 0.000 2.697 107 G HA2 -0.254 3.701 3.960 -0.007 0.000 0.200 107 G HA3 -0.254 3.701 3.960 -0.007 0.000 0.200 107 G C 0.511 175.491 174.900 0.133 0.000 1.106 107 G CA -0.065 45.189 45.100 0.256 0.000 0.748 107 G HN 0.614 nan 8.290 nan 0.000 0.503 108 N N 2.173 120.952 118.700 0.133 0.000 2.322 108 N HA 0.068 4.804 4.740 -0.007 0.000 0.216 108 N C 0.598 176.082 175.510 -0.043 0.000 1.144 108 N CA 0.451 53.490 53.050 -0.017 0.000 0.830 108 N CB -0.650 37.813 38.487 -0.041 0.000 1.034 108 N HN 0.811 nan 8.380 nan 0.000 0.484 109 H N -0.712 118.341 119.070 -0.029 0.000 2.603 109 H HA 0.463 5.014 4.556 -0.007 0.000 0.370 109 H C -0.221 175.004 175.328 -0.171 0.000 1.225 109 H CA -0.724 55.255 56.048 -0.114 0.000 1.410 109 H CB 0.512 30.273 29.762 -0.002 0.000 1.495 109 H HN 0.068 nan 8.280 nan 0.000 0.602 110 A N 3.123 125.831 122.820 -0.187 0.000 2.515 110 A HA 0.125 4.441 4.320 -0.007 0.000 0.263 110 A C -1.232 176.205 177.584 -0.245 0.000 1.096 110 A CA -1.039 50.865 52.037 -0.223 0.000 0.769 110 A CB -0.117 18.783 19.000 -0.165 0.000 1.040 110 A HN 0.710 nan 8.150 nan 0.000 0.505 111 P HA -0.065 nan 4.420 nan 0.000 0.215 111 P C 0.026 176.917 177.300 -0.681 0.000 1.157 111 P CA 1.293 64.113 63.100 -0.467 0.000 0.863 111 P CB 0.090 31.601 31.700 -0.314 0.000 0.787 112 F N -1.887 118.009 119.950 -0.090 0.000 2.603 112 F HA 0.505 5.028 4.527 -0.007 0.000 0.317 112 F C -0.246 175.485 175.800 -0.116 0.000 1.066 112 F CA -1.113 56.806 58.000 -0.134 0.000 0.941 112 F CB 2.326 41.266 39.000 -0.099 0.000 1.291 112 F HN -0.430 nan 8.300 nan 0.000 0.472 113 V N 1.034 120.848 119.914 -0.166 0.000 2.932 113 V HA 0.695 4.810 4.120 -0.007 0.000 0.307 113 V C -1.125 174.826 176.094 -0.238 0.000 1.147 113 V CA -0.815 61.324 62.300 -0.269 0.000 0.951 113 V CB 2.311 33.816 31.823 -0.529 0.000 1.031 113 V HN 0.847 nan 8.190 nan 0.000 0.426 114 S N 3.983 119.647 115.700 -0.061 0.000 2.595 114 S HA 0.880 5.346 4.470 -0.007 0.000 0.281 114 S C -1.245 173.309 174.600 -0.076 0.000 1.117 114 S CA -0.744 57.452 58.200 -0.006 0.000 0.873 114 S CB 2.109 65.371 63.200 0.103 0.000 1.108 114 S HN 0.548 nan 8.310 nan 0.000 0.477 115 I N 1.130 121.690 120.570 -0.016 0.000 2.608 115 I HA 0.560 4.726 4.170 -0.007 0.000 0.295 115 I C -0.340 175.761 176.117 -0.027 0.000 1.049 115 I CA -0.625 60.673 61.300 -0.004 0.000 1.063 115 I CB 2.286 40.377 38.000 0.151 0.000 1.248 115 I HN 0.730 nan 8.210 nan 0.000 0.424 116 E N 3.170 123.318 120.200 -0.087 0.000 2.359 116 E HA 0.861 5.207 4.350 -0.007 0.000 0.266 116 E C -1.142 175.507 176.600 0.081 0.000 0.920 116 E CA -1.003 55.363 56.400 -0.056 0.000 0.788 116 E CB 2.855 32.449 29.700 -0.176 0.000 1.279 116 E HN 0.671 nan 8.360 nan 0.000 0.438 117 A N 1.388 124.294 122.820 0.144 0.000 2.569 117 A HA 0.920 5.236 4.320 -0.007 0.000 0.290 117 A C -1.567 176.043 177.584 0.043 0.000 1.136 117 A CA -0.730 51.319 52.037 0.021 0.000 0.710 117 A CB 1.511 19.907 19.000 -1.005 0.000 1.303 117 A HN 0.561 nan 8.150 nan 0.000 0.413 118 L N -1.018 120.202 121.223 -0.004 0.000 2.724 118 L HA 0.679 5.015 4.340 -0.007 0.000 0.258 118 L C -2.278 174.708 176.870 0.194 0.000 0.967 118 L CA -0.705 54.123 54.840 -0.021 0.000 0.891 118 L CB 1.757 43.348 42.059 -0.781 0.000 1.456 118 L HN 0.922 nan 8.230 nan 0.000 0.416 119 Y N 2.045 122.380 120.300 0.058 0.000 2.328 119 Y HA 0.548 5.094 4.550 -0.007 0.000 0.337 119 Y C -1.114 174.723 175.900 -0.105 0.000 0.966 119 Y CA -0.049 58.057 58.100 0.011 0.000 1.136 119 Y CB 1.521 39.966 38.460 -0.025 0.000 1.170 119 Y HN 0.740 nan 8.280 nan 0.000 0.470 120 D N 5.338 125.475 120.400 -0.439 0.000 2.453 120 D HA 0.146 4.782 4.640 -0.007 0.000 0.238 120 D C 0.817 176.911 176.300 -0.342 0.000 1.088 120 D CA -0.187 53.622 54.000 -0.319 0.000 0.854 120 D CB 1.001 41.570 40.800 -0.386 0.000 1.076 120 D HN 0.679 nan 8.370 nan 0.000 0.533 121 E N 2.570 122.719 120.200 -0.085 0.000 2.119 121 E HA -0.158 4.188 4.350 -0.007 0.000 0.221 121 E C 0.561 177.128 176.600 -0.054 0.000 1.062 121 E CA 1.451 57.869 56.400 0.031 0.000 0.894 121 E CB -0.194 29.558 29.700 0.086 0.000 0.785 121 E HN 0.595 nan 8.360 nan 0.000 0.472 122 G N -0.422 108.348 108.800 -0.049 0.000 2.569 122 G HA2 0.252 4.208 3.960 -0.007 0.000 0.300 122 G HA3 0.252 4.208 3.960 -0.007 0.000 0.300 122 G C -0.847 174.031 174.900 -0.036 0.000 1.269 122 G CA -0.505 44.574 45.100 -0.035 0.000 0.959 122 G HN -0.016 nan 8.290 nan 0.000 0.478 123 E N 0.691 120.883 120.200 -0.013 0.000 3.187 123 E HA -0.042 4.304 4.350 -0.007 0.000 0.297 123 E C 1.843 178.443 176.600 -0.000 0.000 1.515 123 E CA -0.005 56.398 56.400 0.005 0.000 1.641 123 E CB -0.268 29.441 29.700 0.014 0.000 1.314 123 E HN 0.638 nan 8.360 nan 0.000 0.462 124 E N -0.049 120.141 120.200 -0.016 0.000 2.267 124 E HA -0.085 4.261 4.350 -0.007 0.000 0.197 124 E C 0.749 177.343 176.600 -0.010 0.000 0.998 124 E CA 1.059 57.450 56.400 -0.016 0.000 0.830 124 E CB 0.146 29.828 29.700 -0.030 0.000 0.751 124 E HN 0.283 nan 8.360 nan 0.000 0.491 125 G N 0.035 108.832 108.800 -0.005 0.000 2.325 125 G HA2 0.070 4.026 3.960 -0.007 0.000 0.295 125 G HA3 0.070 4.026 3.960 -0.007 0.000 0.295 125 G C -1.597 173.317 174.900 0.024 0.000 1.274 125 G CA -0.789 44.315 45.100 0.006 0.000 0.857 125 G HN 0.071 nan 8.290 nan 0.000 0.499 126 N N 1.177 119.897 118.700 0.033 0.000 2.419 126 N HA 0.316 5.052 4.740 -0.007 0.000 0.264 126 N C 0.265 175.805 175.510 0.049 0.000 1.031 126 N CA -0.430 52.659 53.050 0.064 0.000 0.951 126 N CB 1.463 39.986 38.487 0.061 0.000 1.101 126 N HN 0.300 nan 8.380 nan 0.000 0.488 127 I N 2.193 122.797 120.570 0.058 0.000 2.752 127 I HA -0.005 4.160 4.170 -0.007 0.000 0.287 127 I C 0.731 176.906 176.117 0.097 0.000 1.188 127 I CA 0.084 61.384 61.300 0.000 0.000 1.427 127 I CB 0.171 38.110 38.000 -0.101 0.000 1.365 127 I HN 0.081 nan 8.210 nan 0.000 0.585 128 V N 6.008 125.961 119.914 0.064 0.000 2.532 128 V HA 0.111 4.226 4.120 -0.007 0.000 0.295 128 V C 1.149 177.307 176.094 0.106 0.000 1.041 128 V CA -0.569 61.774 62.300 0.072 0.000 0.926 128 V CB 1.620 33.463 31.823 0.033 0.000 0.992 128 V HN 0.888 nan 8.190 nan 0.000 0.457 129 E N 2.055 122.154 120.200 -0.168 0.000 2.333 129 E HA -0.247 4.098 4.350 -0.007 0.000 0.198 129 E C 1.276 177.796 176.600 -0.134 0.000 1.007 129 E CA 1.977 58.110 56.400 -0.446 0.000 0.845 129 E CB -0.107 28.590 29.700 -1.672 0.000 0.766 129 E HN 0.791 nan 8.360 nan 0.000 0.507 130 D N 0.351 120.727 120.400 -0.040 0.000 2.347 130 D HA -0.091 4.545 4.640 -0.007 0.000 0.213 130 D C 0.069 176.422 176.300 0.089 0.000 0.985 130 D CA 0.142 54.154 54.000 0.019 0.000 0.879 130 D CB -0.211 40.588 40.800 -0.001 0.000 0.919 130 D HN 0.175 nan 8.370 nan 0.000 0.526 131 D N -0.234 120.231 120.400 0.109 0.000 2.548 131 D HA -0.123 4.513 4.640 -0.007 0.000 0.231 131 D C 1.173 177.488 176.300 0.025 0.000 1.142 131 D CA 0.534 54.528 54.000 -0.012 0.000 0.866 131 D CB 1.029 41.692 40.800 -0.229 0.000 1.190 131 D HN 0.218 nan 8.370 nan 0.000 0.469 132 S N 3.697 119.384 115.700 -0.022 0.000 2.527 132 S HA -0.025 4.441 4.470 -0.007 0.000 0.222 132 S C 1.450 176.046 174.600 -0.006 0.000 0.985 132 S CA 0.123 58.330 58.200 0.011 0.000 0.921 132 S CB 0.111 63.313 63.200 0.004 0.000 0.772 132 S HN 0.512 nan 8.310 nan 0.000 0.529 133 R N -0.455 119.980 120.500 -0.107 0.000 2.275 133 R HA 0.125 4.461 4.340 -0.007 0.000 0.199 133 R C -0.180 176.071 176.300 -0.083 0.000 0.989 133 R CA -0.082 55.951 56.100 -0.113 0.000 1.016 133 R CB -0.177 30.012 30.300 -0.186 0.000 0.918 133 R HN 0.472 nan 8.270 nan 0.000 0.473 134 W N 1.471 122.770 121.300 -0.002 0.000 2.293 134 W HA 0.005 4.661 4.660 -0.007 0.000 0.342 134 W C 0.053 176.569 176.519 -0.005 0.000 1.274 134 W CA -0.101 57.232 57.345 -0.020 0.000 1.290 134 W CB 0.539 29.966 29.460 -0.055 0.000 1.176 134 W HN -0.243 nan 8.180 nan 0.000 0.570 135 V N 2.900 123.000 119.914 0.310 0.000 2.686 135 V HA 0.095 4.211 4.120 -0.007 0.000 0.306 135 V C -0.345 175.804 176.094 0.091 0.000 1.065 135 V CA -1.433 60.969 62.300 0.169 0.000 0.894 135 V CB 1.630 33.561 31.823 0.181 0.000 1.004 135 V HN 0.458 nan 8.190 nan 0.000 0.424 136 E N 3.290 123.533 120.200 0.073 0.000 2.328 136 E HA 0.125 4.471 4.350 -0.007 0.000 0.265 136 E C 0.284 176.911 176.600 0.046 0.000 1.057 136 E CA -0.014 56.410 56.400 0.040 0.000 0.916 136 E CB 0.589 30.312 29.700 0.039 0.000 0.993 136 E HN 0.522 nan 8.360 nan 0.000 0.446 137 I N 4.550 125.136 120.570 0.027 0.000 3.339 137 I HA 0.051 4.217 4.170 -0.007 0.000 0.285 137 I C 0.026 176.205 176.117 0.103 0.000 1.201 137 I CA 0.491 61.824 61.300 0.055 0.000 1.434 137 I CB 0.560 38.563 38.000 0.005 0.000 1.152 137 I HN 0.299 nan 8.210 nan 0.000 0.443 138 V N 4.035 124.004 119.914 0.092 0.000 2.488 138 V HA 0.196 4.312 4.120 -0.007 0.000 0.293 138 V C -0.049 176.098 176.094 0.089 0.000 1.027 138 V CA -1.076 61.284 62.300 0.100 0.000 0.862 138 V CB 1.718 33.605 31.823 0.108 0.000 1.008 138 V HN 0.250 nan 8.190 nan 0.000 0.428 139 E N 3.757 124.011 120.200 0.090 0.000 2.418 139 E HA -0.008 4.338 4.350 -0.007 0.000 0.261 139 E C 0.059 176.735 176.600 0.127 0.000 1.070 139 E CA -0.573 55.874 56.400 0.079 0.000 0.931 139 E CB 1.010 30.750 29.700 0.067 0.000 0.954 139 E HN 0.653 nan 8.360 nan 0.000 0.439 140 K N 1.748 122.177 120.400 0.049 0.000 2.530 140 K HA 0.008 4.324 4.320 -0.007 0.000 0.280 140 K C -0.721 175.967 176.600 0.147 0.000 1.004 140 K CA 0.204 56.497 56.287 0.010 0.000 1.071 140 K CB -0.099 32.265 32.500 -0.226 0.000 0.876 140 K HN 0.483 nan 8.250 nan 0.000 0.487 141 F N 0.393 120.417 119.950 0.122 0.000 2.643 141 F HA 0.413 4.936 4.527 -0.007 0.000 0.314 141 F C -0.979 174.996 175.800 0.293 0.000 1.096 141 F CA -1.309 56.807 58.000 0.194 0.000 0.953 141 F CB 1.098 40.240 39.000 0.237 0.000 1.345 141 F HN 0.512 nan 8.300 nan 0.000 0.468 142 E N 1.283 121.714 120.200 0.385 0.000 2.301 142 E HA 0.507 4.853 4.350 -0.007 0.000 0.275 142 E C -1.343 175.171 176.600 -0.143 0.000 1.030 142 E CA -0.558 55.773 56.400 -0.114 0.000 0.852 142 E CB 1.165 30.779 29.700 -0.143 0.000 1.060 142 E HN 0.797 nan 8.360 nan 0.000 0.401 143 C N 2.836 121.956 119.300 -0.301 0.000 2.470 143 C HA 0.781 5.237 4.460 -0.007 0.000 0.341 143 C C 0.590 175.628 174.990 0.081 0.000 1.190 143 C CA -0.513 58.403 59.018 -0.170 0.000 1.904 143 C CB 1.060 28.852 27.740 0.086 0.000 2.354 143 C HN 0.845 nan 8.230 nan 0.000 0.509 144 G N 1.458 110.432 108.800 0.290 0.000 2.537 144 G HA2 0.749 4.705 3.960 -0.007 0.000 0.323 144 G HA3 0.749 4.705 3.960 -0.007 0.000 0.323 144 G C -2.961 171.704 174.900 -0.391 0.000 1.207 144 G CA -0.996 44.138 45.100 0.058 0.000 0.976 144 G HN 0.561 nan 8.290 nan 0.000 0.487 145 P HA 0.141 nan 4.420 nan 0.000 0.277 145 P C 0.323 177.433 177.300 -0.318 0.000 1.240 145 P CA 0.148 62.762 63.100 -0.811 0.000 0.798 145 P CB 1.448 32.871 31.700 -0.461 0.000 0.979 146 S N 0.510 116.087 115.700 -0.205 0.000 3.317 146 S HA -0.199 4.267 4.470 -0.007 0.000 0.358 146 S C 0.098 174.567 174.600 -0.219 0.000 0.945 146 S CA 1.285 59.376 58.200 -0.181 0.000 1.279 146 S CB -1.576 61.525 63.200 -0.165 0.000 0.905 146 S HN 0.659 nan 8.310 nan 0.000 0.507 147 Q N -0.116 119.540 119.800 -0.240 0.000 2.648 147 Q HA 0.619 4.955 4.340 -0.007 0.000 0.300 147 Q C -0.995 174.781 176.000 -0.373 0.000 0.954 147 Q CA -1.442 54.202 55.803 -0.264 0.000 0.757 147 Q CB 1.001 29.614 28.738 -0.210 0.000 1.482 147 Q HN 0.364 nan 8.270 nan 0.000 0.437 148 R N 0.681 121.011 120.500 -0.283 0.000 2.346 148 R HA 0.446 4.782 4.340 -0.007 0.000 0.311 148 R C -0.965 175.224 176.300 -0.185 0.000 0.983 148 R CA -0.744 55.224 56.100 -0.219 0.000 0.880 148 R CB 0.954 31.204 30.300 -0.083 0.000 1.100 148 R HN 0.504 nan 8.270 nan 0.000 0.453 149 H N 4.328 123.506 119.070 0.179 0.000 2.673 149 H HA 0.220 4.772 4.556 -0.007 0.000 0.293 149 H C -0.373 175.048 175.328 0.155 0.000 1.065 149 H CA -0.521 55.694 56.048 0.278 0.000 1.236 149 H CB 0.729 30.799 29.762 0.514 0.000 1.389 149 H HN 0.283 nan 8.280 nan 0.000 0.481 150 L N 5.329 126.561 121.223 0.014 0.000 2.265 150 L HA 0.330 4.666 4.340 -0.007 0.000 0.288 150 L C -0.278 176.392 176.870 -0.333 0.000 1.058 150 L CA -0.662 53.830 54.840 -0.580 0.000 0.809 150 L CB -0.061 41.345 42.059 -1.089 0.000 1.179 150 L HN 0.354 nan 8.230 nan 0.000 0.429 151 F N 1.707 121.491 119.950 -0.275 0.000 2.588 151 F HA 0.866 5.389 4.527 -0.007 0.000 0.310 151 F C -0.949 174.949 175.800 0.163 0.000 1.082 151 F CA -1.193 56.656 58.000 -0.251 0.000 0.929 151 F CB 1.239 39.755 39.000 -0.807 0.000 1.254 151 F HN 0.000 nan 8.300 nan 0.000 0.455 152 V N 1.951 122.097 119.914 0.386 0.000 2.769 152 V HA 0.549 4.665 4.120 -0.007 0.000 0.312 152 V C -0.152 176.086 176.094 0.240 0.000 1.061 152 V CA -1.244 61.269 62.300 0.355 0.000 0.931 152 V CB 2.136 34.199 31.823 0.401 0.000 1.010 152 V HN 0.793 nan 8.190 nan 0.000 0.433 153 R N 1.923 122.553 120.500 0.217 0.000 2.491 153 R HA 0.243 4.578 4.340 -0.007 0.000 0.283 153 R C 1.523 177.904 176.300 0.134 0.000 1.072 153 R CA 0.419 56.618 56.100 0.165 0.000 1.048 153 R CB 0.482 30.883 30.300 0.168 0.000 0.983 153 R HN 1.003 nan 8.270 nan 0.000 0.450 154 G N 2.640 111.505 108.800 0.108 0.000 2.469 154 G HA2 -0.293 3.663 3.960 -0.007 0.000 0.219 154 G HA3 -0.293 3.663 3.960 -0.007 0.000 0.219 154 G C 0.917 175.870 174.900 0.088 0.000 1.150 154 G CA 0.668 45.825 45.100 0.094 0.000 0.763 154 G HN 0.539 nan 8.290 nan 0.000 0.561 155 N N 1.074 119.828 118.700 0.089 0.000 2.336 155 N HA 0.214 4.949 4.740 -0.007 0.000 0.189 155 N C 1.446 177.005 175.510 0.081 0.000 1.113 155 N CA 0.887 53.984 53.050 0.078 0.000 0.858 155 N CB 0.654 39.186 38.487 0.075 0.000 0.970 155 N HN 0.529 nan 8.380 nan 0.000 0.471 156 G N 1.139 109.998 108.800 0.098 0.000 2.512 156 G HA2 -0.294 3.662 3.960 -0.007 0.000 0.240 156 G HA3 -0.294 3.662 3.960 -0.007 0.000 0.240 156 G C -0.505 174.460 174.900 0.109 0.000 1.246 156 G CA -0.597 44.559 45.100 0.094 0.000 0.919 156 G HN 0.223 nan 8.290 nan 0.000 0.577 157 L N 2.117 123.392 121.223 0.087 0.000 2.628 157 L HA 0.389 4.724 4.340 -0.007 0.000 0.274 157 L C 1.948 178.899 176.870 0.135 0.000 1.209 157 L CA 1.175 56.078 54.840 0.105 0.000 0.930 157 L CB -0.316 41.763 42.059 0.033 0.000 1.183 157 L HN 1.204 nan 8.230 nan 0.000 0.492 158 T N 1.705 116.398 114.554 0.232 0.000 2.867 158 T HA 0.085 4.431 4.350 -0.007 0.000 0.297 158 T C 1.203 176.055 174.700 0.254 0.000 0.989 158 T CA -0.192 62.076 62.100 0.280 0.000 1.159 158 T CB 0.195 69.341 68.868 0.464 0.000 0.928 158 T HN 0.743 nan 8.240 nan 0.000 0.538 159 K N 1.412 121.902 120.400 0.150 0.000 2.442 159 K HA -0.019 4.296 4.320 -0.007 0.000 0.198 159 K C 0.000 176.666 176.600 0.110 0.000 1.042 159 K CA 0.690 57.024 56.287 0.079 0.000 0.958 159 K CB -0.036 32.484 32.500 0.034 0.000 0.766 159 K HN 0.655 nan 8.250 nan 0.000 0.474 160 E N 1.074 121.296 120.200 0.036 0.000 2.227 160 E HA 0.304 4.650 4.350 -0.007 0.000 0.268 160 E C -0.727 175.485 176.600 -0.647 0.000 0.990 160 E CA -0.853 55.373 56.400 -0.290 0.000 0.856 160 E CB 1.221 30.653 29.700 -0.447 0.000 1.159 160 E HN 0.066 nan 8.360 nan 0.000 0.401 161 R N 0.911 120.940 120.500 -0.785 0.000 2.500 161 R HA 0.557 4.893 4.340 -0.007 0.000 0.275 161 R C -0.627 175.232 176.300 -0.736 0.000 1.051 161 R CA -0.336 55.312 56.100 -0.753 0.000 1.088 161 R CB 0.681 30.691 30.300 -0.483 0.000 1.063 161 R HN 0.417 nan 8.270 nan 0.000 0.511 162 F N -1.136 118.882 119.950 0.113 0.000 2.601 162 F HA 0.216 4.740 4.527 -0.006 0.000 0.309 162 F C 1.020 176.897 175.800 0.128 0.000 1.089 162 F CA -0.656 57.458 58.000 0.191 0.000 0.940 162 F CB 2.543 41.622 39.000 0.133 0.000 1.273 162 F HN 0.601 nan 8.300 nan 0.000 0.450 163 T N -3.612 111.125 114.554 0.305 0.000 3.058 163 T HA 0.258 4.604 4.350 -0.007 0.000 0.247 163 T C 0.202 175.034 174.700 0.220 0.000 0.987 163 T CA 0.203 62.398 62.100 0.157 0.000 1.062 163 T CB -0.028 68.845 68.868 0.007 0.000 1.048 163 T HN 0.515 nan 8.240 nan 0.000 0.468 164 H N 0.859 119.965 119.070 0.060 0.000 2.569 164 H HA 0.687 5.239 4.556 -0.007 0.000 0.357 164 H C -1.071 174.446 175.328 0.314 0.000 1.153 164 H CA -1.166 54.968 56.048 0.143 0.000 1.193 164 H CB 2.568 32.391 29.762 0.102 0.000 1.602 164 H HN 0.327 nan 8.280 nan 0.000 0.523 165 I N -0.519 120.323 120.570 0.454 0.000 2.785 165 I HA 0.451 4.617 4.170 -0.007 0.000 0.302 165 I C -1.078 175.193 176.117 0.256 0.000 1.069 165 I CA -0.790 60.740 61.300 0.384 0.000 1.045 165 I CB 2.309 40.436 38.000 0.212 0.000 1.236 165 I HN 0.444 nan 8.210 nan 0.000 0.429 166 K N 5.226 125.581 120.400 -0.075 0.000 2.463 166 K HA 0.604 4.920 4.320 -0.007 0.000 0.255 166 K C -1.832 174.670 176.600 -0.164 0.000 0.942 166 K CA -0.746 55.351 56.287 -0.316 0.000 0.814 166 K CB 1.479 33.302 32.500 -1.128 0.000 1.122 166 K HN 0.800 nan 8.250 nan 0.000 0.425 167 L N 3.945 125.139 121.223 -0.048 0.000 2.312 167 L HA 0.441 4.777 4.340 -0.007 0.000 0.281 167 L C -1.177 175.635 176.870 -0.097 0.000 1.070 167 L CA 0.307 55.062 54.840 -0.141 0.000 0.805 167 L CB 0.863 42.761 42.059 -0.267 0.000 1.174 167 L HN 0.598 nan 8.230 nan 0.000 0.434 168 K N 6.009 126.292 120.400 -0.195 0.000 2.378 168 K HA 0.524 4.840 4.320 -0.007 0.000 0.252 168 K C -1.181 175.233 176.600 -0.311 0.000 0.931 168 K CA -0.612 55.509 56.287 -0.276 0.000 0.794 168 K CB 2.324 34.370 32.500 -0.756 0.000 1.181 168 K HN 0.679 nan 8.250 nan 0.000 0.425 169 M N 3.645 123.135 119.600 -0.182 0.000 2.085 169 M HA 0.341 4.817 4.480 -0.007 0.000 0.309 169 M C -1.801 174.402 176.300 -0.162 0.000 0.947 169 M CA -0.647 54.557 55.300 -0.159 0.000 0.918 169 M CB 0.709 33.242 32.600 -0.113 0.000 1.504 169 M HN 0.516 nan 8.290 nan 0.000 0.420 170 Y N 6.693 127.025 120.300 0.054 0.000 2.404 170 Y HA 0.421 4.966 4.550 -0.007 0.000 0.344 170 Y C -1.965 173.969 175.900 0.057 0.000 0.970 170 Y CA -1.545 56.615 58.100 0.100 0.000 1.180 170 Y CB 0.376 38.896 38.460 0.100 0.000 1.138 170 Y HN 0.541 nan 8.280 nan 0.000 0.510 171 P HA 0.132 nan 4.420 nan 0.000 0.268 171 P C -1.006 176.278 177.300 -0.028 0.000 1.248 171 P CA 0.512 63.667 63.100 0.092 0.000 0.851 171 P CB 1.211 32.958 31.700 0.078 0.000 1.238 172 D N -3.023 117.314 120.400 -0.104 0.000 2.972 172 D HA 0.479 5.115 4.640 -0.007 0.000 0.294 172 D C -0.151 175.983 176.300 -0.277 0.000 1.211 172 D CA -0.131 53.734 54.000 -0.224 0.000 0.732 172 D CB 0.067 40.751 40.800 -0.193 0.000 1.257 172 D HN 0.149 nan 8.370 nan 0.000 0.435 173 G N -1.569 107.002 108.800 -0.381 0.000 2.288 173 G HA2 0.583 4.539 3.960 -0.007 0.000 0.227 173 G HA3 0.583 4.539 3.960 -0.007 0.000 0.227 173 G C -0.871 173.695 174.900 -0.557 0.000 1.339 173 G CA 0.002 44.869 45.100 -0.387 0.000 1.057 173 G HN 1.384 nan 8.290 nan 0.000 0.470 174 G N -0.575 107.831 108.800 -0.657 0.000 2.591 174 G HA2 0.692 4.648 3.960 -0.007 0.000 0.306 174 G HA3 0.692 4.648 3.960 -0.007 0.000 0.306 174 G C -1.070 173.185 174.900 -1.074 0.000 1.334 174 G CA -0.526 43.846 45.100 -1.214 0.000 0.981 174 G HN 0.721 nan 8.290 nan 0.000 0.491 175 I N 1.481 121.614 120.570 -0.727 0.000 2.498 175 I HA 0.391 4.557 4.170 -0.007 0.000 0.290 175 I C 0.963 177.091 176.117 0.019 0.000 1.032 175 I CA -0.858 60.317 61.300 -0.208 0.000 1.073 175 I CB 1.687 39.724 38.000 0.060 0.000 1.251 175 I HN 0.600 nan 8.210 nan 0.000 0.426 176 A N 6.605 129.569 122.820 0.239 0.000 1.878 176 A HA 0.243 4.559 4.320 -0.007 0.000 0.213 176 A C 0.929 178.663 177.584 0.249 0.000 1.192 176 A CA 0.917 53.179 52.037 0.376 0.000 0.619 176 A CB 0.340 19.550 19.000 0.350 0.000 0.837 176 A HN 0.617 nan 8.150 nan 0.000 0.446 177 R N -2.296 118.334 120.500 0.216 0.000 2.740 177 R HA 0.531 4.866 4.340 -0.007 0.000 0.273 177 R C -2.064 174.416 176.300 0.300 0.000 0.998 177 R CA -0.533 55.695 56.100 0.215 0.000 0.900 177 R CB 1.396 31.793 30.300 0.161 0.000 1.223 177 R HN 0.384 nan 8.270 nan 0.000 0.466 178 F N 3.045 123.040 119.950 0.075 0.000 2.612 178 F HA 0.498 5.021 4.527 -0.007 0.000 0.332 178 F C -0.636 175.161 175.800 -0.005 0.000 1.167 178 F CA -0.980 57.064 58.000 0.073 0.000 0.970 178 F CB 1.072 40.114 39.000 0.070 0.000 1.234 178 F HN 0.111 nan 8.300 nan 0.000 0.453 179 R N 5.907 126.405 120.500 -0.004 0.000 2.445 179 R HA 0.538 4.873 4.340 -0.007 0.000 0.308 179 R C -1.713 174.199 176.300 -0.645 0.000 0.961 179 R CA -1.148 54.693 56.100 -0.431 0.000 0.862 179 R CB 2.162 32.230 30.300 -0.387 0.000 1.144 179 R HN 0.707 nan 8.270 nan 0.000 0.447 180 L N 3.893 124.658 121.223 -0.764 0.000 2.388 180 L HA 0.381 4.716 4.340 -0.007 0.000 0.267 180 L C -1.360 175.255 176.870 -0.425 0.000 0.995 180 L CA -0.659 53.874 54.840 -0.512 0.000 0.864 180 L CB 0.602 42.412 42.059 -0.415 0.000 1.216 180 L HN 0.402 nan 8.230 nan 0.000 0.430 181 Y N 2.894 123.166 120.300 -0.047 0.000 2.359 181 Y HA 0.650 5.196 4.550 -0.007 0.000 0.330 181 Y C 1.148 177.045 175.900 -0.005 0.000 1.143 181 Y CA 0.099 58.171 58.100 -0.046 0.000 1.318 181 Y CB 1.208 39.616 38.460 -0.087 0.000 1.234 181 Y HN 0.636 nan 8.280 nan 0.000 0.522 182 G N 2.029 110.914 108.800 0.141 0.000 2.720 182 G HA2 0.461 4.416 3.960 -0.007 0.000 0.295 182 G HA3 0.461 4.416 3.960 -0.007 0.000 0.295 182 G C -1.845 173.117 174.900 0.102 0.000 1.437 182 G CA -1.318 43.857 45.100 0.126 0.000 0.886 182 G HN 0.557 nan 8.290 nan 0.000 0.509 183 R N 1.308 121.884 120.500 0.127 0.000 2.248 183 R HA 0.437 4.773 4.340 -0.007 0.000 0.328 183 R C -0.041 176.327 176.300 0.113 0.000 1.067 183 R CA -0.382 55.784 56.100 0.109 0.000 0.924 183 R CB 0.646 31.022 30.300 0.127 0.000 1.013 183 R HN 0.261 nan 8.270 nan 0.000 0.454 184 V N 5.723 125.672 119.914 0.058 0.000 2.585 184 V HA -0.005 4.111 4.120 -0.007 0.000 0.296 184 V C 0.201 176.328 176.094 0.055 0.000 1.035 184 V CA -0.031 62.290 62.300 0.036 0.000 1.084 184 V CB 1.390 33.208 31.823 -0.008 0.000 0.953 184 V HN 0.500 nan 8.190 nan 0.000 0.483 185 V N 9.190 129.132 119.914 0.047 0.000 2.339 185 V HA 0.214 4.330 4.120 -0.007 0.000 0.261 185 V C -1.505 174.613 176.094 0.039 0.000 1.058 185 V CA -1.473 60.861 62.300 0.056 0.000 0.897 185 V CB 0.888 32.727 31.823 0.026 0.000 1.052 185 V HN 0.814 nan 8.190 nan 0.000 0.480 186 P HA 0.114 nan 4.420 nan 0.000 0.269 186 P C -2.137 175.187 177.300 0.040 0.000 1.211 186 P CA -0.628 62.489 63.100 0.029 0.000 0.781 186 P CB -0.151 31.564 31.700 0.025 0.000 0.877 196 I N 3.668 124.211 120.570 -0.044 0.000 3.102 196 I HA 0.524 4.690 4.170 -0.007 0.000 0.310 196 I C -1.235 174.532 176.117 -0.583 0.000 1.246 196 I CA -0.589 60.603 61.300 -0.180 0.000 0.979 196 I CB 1.639 39.574 38.000 -0.109 0.000 1.267 196 I HN 0.545 nan 8.210 nan 0.000 0.451 197 D N 3.090 122.843 120.400 -1.079 0.000 2.348 197 D HA 0.240 4.876 4.640 -0.007 0.000 0.259 197 D C 1.176 177.218 176.300 -0.429 0.000 1.296 197 D CA 0.060 53.407 54.000 -1.088 0.000 0.931 197 D CB 0.323 40.438 40.800 -1.141 0.000 1.067 197 D HN 0.578 nan 8.370 nan 0.000 0.503 198 L N 2.798 123.831 121.223 -0.316 0.000 2.362 198 L HA -0.079 4.257 4.340 -0.007 0.000 0.219 198 L C 1.919 178.725 176.870 -0.105 0.000 1.134 198 L CA 0.879 55.624 54.840 -0.158 0.000 0.807 198 L CB -0.127 41.860 42.059 -0.119 0.000 0.927 198 L HN 0.395 nan 8.230 nan 0.000 0.447 199 A N -2.033 120.721 122.820 -0.109 0.000 2.500 199 A HA 0.084 4.400 4.320 -0.007 0.000 0.267 199 A C 0.028 177.623 177.584 0.019 0.000 1.290 199 A CA -0.324 51.686 52.037 -0.045 0.000 0.928 199 A CB -0.182 18.798 19.000 -0.034 0.000 1.066 199 A HN 0.200 nan 8.150 nan 0.000 0.516 200 Y N -0.232 119.969 120.300 -0.166 0.000 2.359 200 Y HA 0.267 4.812 4.550 -0.009 0.000 0.334 200 Y C 1.372 177.219 175.900 -0.088 0.000 1.058 200 Y CA -0.319 57.699 58.100 -0.136 0.000 1.244 200 Y CB 1.397 39.742 38.460 -0.193 0.000 1.187 200 Y HN -0.023 nan 8.280 nan 0.000 0.510 201 V N 5.333 125.030 119.914 -0.363 0.000 2.392 201 V HA -0.305 3.810 4.120 -0.007 0.000 0.249 201 V C 1.728 177.612 176.094 -0.350 0.000 1.059 201 V CA 2.459 64.575 62.300 -0.306 0.000 1.051 201 V CB -0.532 31.133 31.823 -0.263 0.000 0.658 201 V HN 1.037 nan 8.190 nan 0.000 0.455 202 C N 1.081 119.991 119.300 -0.651 0.000 2.466 202 C HA 0.030 4.486 4.460 -0.007 0.000 0.283 202 C C 2.021 176.934 174.990 -0.128 0.000 1.472 202 C CA 0.752 59.546 59.018 -0.373 0.000 1.765 202 C CB -1.889 25.603 27.740 -0.413 0.000 1.724 202 C HN 0.680 nan 8.230 nan 0.000 0.560 203 N N -0.377 118.269 118.700 -0.090 0.000 2.205 203 N HA 0.156 4.892 4.740 -0.007 0.000 0.201 203 N C 1.385 176.878 175.510 -0.028 0.000 1.128 203 N CA 0.994 54.040 53.050 -0.007 0.000 0.867 203 N CB 0.783 39.290 38.487 0.034 0.000 0.996 203 N HN 0.557 nan 8.380 nan 0.000 0.503 204 G N -0.056 108.711 108.800 -0.055 0.000 2.184 204 G HA2 -0.177 3.779 3.960 -0.007 0.000 0.206 204 G HA3 -0.177 3.779 3.960 -0.007 0.000 0.206 204 G C 0.212 175.083 174.900 -0.049 0.000 0.995 204 G CA 0.021 45.097 45.100 -0.040 0.000 0.651 204 G HN 0.536 nan 8.290 nan 0.000 0.511 205 A N -0.629 122.155 122.820 -0.061 0.000 2.351 205 A HA 0.894 5.210 4.320 -0.007 0.000 0.257 205 A C 0.322 177.875 177.584 -0.052 0.000 1.087 205 A CA 0.327 52.330 52.037 -0.057 0.000 0.798 205 A CB 1.666 20.636 19.000 -0.051 0.000 1.033 205 A HN 1.806 nan 8.150 nan 0.000 0.488 206 V N 0.426 120.317 119.914 -0.038 0.000 3.087 206 V HA 0.718 4.834 4.120 -0.007 0.000 0.306 206 V C -0.070 176.017 176.094 -0.012 0.000 1.187 206 V CA -0.147 62.136 62.300 -0.028 0.000 0.999 206 V CB 1.927 33.735 31.823 -0.024 0.000 1.049 206 V HN 1.743 nan 8.190 nan 0.000 0.431 207 A N 5.183 127.993 122.820 -0.018 0.000 2.362 207 A HA 0.645 4.960 4.320 -0.007 0.000 0.276 207 A C 0.374 177.978 177.584 0.032 0.000 1.153 207 A CA -0.220 51.812 52.037 -0.009 0.000 0.813 207 A CB 0.524 19.490 19.000 -0.055 0.000 1.081 207 A HN 1.003 nan 8.150 nan 0.000 0.507 208 L N 1.287 122.553 121.223 0.072 0.000 2.276 208 L HA 0.233 4.569 4.340 -0.007 0.000 0.194 208 L C 0.979 177.892 176.870 0.072 0.000 1.099 208 L CA 0.872 55.758 54.840 0.078 0.000 0.800 208 L CB -0.131 42.001 42.059 0.121 0.000 0.994 208 L HN 0.660 nan 8.230 nan 0.000 0.475 209 K N -1.065 119.403 120.400 0.113 0.000 2.409 209 K HA 0.551 4.866 4.320 -0.007 0.000 0.252 209 K C -1.842 174.811 176.600 0.089 0.000 1.036 209 K CA -0.686 55.621 56.287 0.032 0.000 0.871 209 K CB 2.678 35.247 32.500 0.116 0.000 1.374 209 K HN -0.025 nan 8.250 nan 0.000 0.459 210 Y N -3.196 117.008 120.300 -0.160 0.000 2.573 210 Y HA 0.149 4.694 4.550 -0.008 0.000 0.328 210 Y C 0.570 175.922 175.900 -0.914 0.000 1.170 210 Y CA -0.995 56.758 58.100 -0.579 0.000 1.078 210 Y CB 0.451 38.678 38.460 -0.387 0.000 1.341 210 Y HN 0.579 nan 8.280 nan 0.000 0.459 211 S N 0.343 115.234 115.700 -1.348 0.000 2.348 211 S HA 0.038 4.504 4.470 -0.007 0.000 0.221 211 S C -0.036 174.458 174.600 -0.177 0.000 1.033 211 S CA 1.875 59.521 58.200 -0.924 0.000 1.010 211 S CB -0.154 62.456 63.200 -0.982 0.000 0.891 211 S HN 0.825 nan 8.310 nan 0.000 0.442 212 D N -1.568 118.921 120.400 0.148 0.000 2.742 212 D HA 0.399 5.035 4.640 -0.007 0.000 0.262 212 D C -2.129 174.337 176.300 0.277 0.000 1.240 212 D CA -0.513 53.654 54.000 0.277 0.000 0.752 212 D CB 1.293 42.146 40.800 0.089 0.000 1.290 212 D HN 0.231 nan 8.370 nan 0.000 0.420 213 Q N 0.733 120.623 119.800 0.150 0.000 2.292 213 Q HA 0.291 4.627 4.340 -0.007 0.000 0.270 213 Q C -0.247 175.774 176.000 0.036 0.000 1.024 213 Q CA -0.619 55.235 55.803 0.085 0.000 0.768 213 Q CB 2.463 31.152 28.738 -0.081 0.000 1.250 213 Q HN 0.580 nan 8.270 nan 0.000 0.447 214 H N 2.155 121.123 119.070 -0.169 0.000 2.355 214 H HA 0.239 4.791 4.556 -0.007 0.000 0.312 214 H C -0.438 174.530 175.328 -0.599 0.000 1.051 214 H CA 0.381 56.197 56.048 -0.388 0.000 1.389 214 H CB 0.654 30.184 29.762 -0.387 0.000 1.455 214 H HN 0.426 nan 8.280 nan 0.000 0.575 215 F N -0.038 119.920 119.950 0.013 0.000 2.563 215 F HA 0.457 4.979 4.527 -0.007 0.000 0.316 215 F C 0.790 176.633 175.800 0.072 0.000 1.076 215 F CA 0.251 58.236 58.000 -0.026 0.000 0.921 215 F CB 1.940 40.910 39.000 -0.050 0.000 1.209 215 F HN 0.513 nan 8.300 nan 0.000 0.462 216 G N 1.528 110.490 108.800 0.270 0.000 2.804 216 G HA2 0.168 4.124 3.960 -0.007 0.000 0.230 216 G HA3 0.168 4.124 3.960 -0.007 0.000 0.230 216 G C -0.809 174.198 174.900 0.179 0.000 1.386 216 G CA -0.451 44.783 45.100 0.223 0.000 0.875 216 G HN 1.353 nan 8.290 nan 0.000 0.557 217 S N -1.824 113.965 115.700 0.148 0.000 2.595 217 S HA 0.724 5.190 4.470 -0.007 0.000 0.281 217 S C 1.280 175.843 174.600 -0.061 0.000 1.117 217 S CA 0.342 58.554 58.200 0.021 0.000 0.873 217 S CB 1.659 64.837 63.200 -0.036 0.000 1.108 217 S HN 2.203 nan 8.310 nan 0.000 0.477 218 V N -1.063 118.611 119.914 -0.400 0.000 2.594 218 V HA -0.141 3.975 4.120 -0.007 0.000 0.253 218 V C 1.737 177.659 176.094 -0.286 0.000 1.069 218 V CA 1.925 63.839 62.300 -0.644 0.000 1.082 218 V CB -1.284 30.037 31.823 -0.835 0.000 0.680 218 V HN 0.992 nan 8.190 nan 0.000 0.469 219 D N 0.031 120.334 120.400 -0.160 0.000 2.378 219 D HA -0.155 4.481 4.640 -0.007 0.000 0.227 219 D C 1.471 177.757 176.300 -0.024 0.000 1.012 219 D CA 1.003 54.958 54.000 -0.075 0.000 0.905 219 D CB -0.689 40.088 40.800 -0.039 0.000 0.895 219 D HN 0.665 nan 8.370 nan 0.000 0.532 220 N N 0.217 118.921 118.700 0.007 0.000 2.416 220 N HA 0.049 4.785 4.740 -0.007 0.000 0.177 220 N C 1.894 177.456 175.510 0.086 0.000 1.036 220 N CA -0.014 53.079 53.050 0.072 0.000 0.901 220 N CB 0.154 38.722 38.487 0.136 0.000 0.976 220 N HN 0.132 nan 8.380 nan 0.000 0.444 221 L N 0.672 121.926 121.223 0.052 0.000 2.131 221 L HA -0.101 4.235 4.340 -0.007 0.000 0.210 221 L C 1.345 178.258 176.870 0.072 0.000 1.092 221 L CA 0.908 55.788 54.840 0.067 0.000 0.759 221 L CB -0.253 41.809 42.059 0.004 0.000 0.903 221 L HN 0.230 nan 8.230 nan 0.000 0.435 222 L N -0.018 121.228 121.223 0.039 0.000 2.653 222 L HA 0.200 4.535 4.340 -0.007 0.000 0.232 222 L C 0.364 177.263 176.870 0.049 0.000 1.169 222 L CA -0.231 54.638 54.840 0.049 0.000 0.951 222 L CB -0.430 41.620 42.059 -0.015 0.000 1.181 222 L HN 0.160 nan 8.230 nan 0.000 0.460 223 L N 0.794 122.070 121.223 0.088 0.000 2.431 223 L HA 0.453 4.789 4.340 -0.007 0.000 0.260 223 L C -1.965 175.054 176.870 0.248 0.000 1.098 223 L CA -1.909 52.983 54.840 0.086 0.000 0.800 223 L CB 0.653 42.758 42.059 0.077 0.000 1.210 223 L HN -0.131 nan 8.230 nan 0.000 0.465 224 P HA 0.231 nan 4.420 nan 0.000 0.277 224 P C -0.073 177.344 177.300 0.194 0.000 1.240 224 P CA 0.224 63.513 63.100 0.316 0.000 0.798 224 P CB 1.122 32.975 31.700 0.256 0.000 0.979 225 G N 2.215 111.113 108.800 0.164 0.000 2.855 225 G HA2 -0.258 3.698 3.960 -0.007 0.000 0.352 225 G HA3 -0.258 3.698 3.960 -0.007 0.000 0.352 225 G C 0.471 175.449 174.900 0.130 0.000 1.415 225 G CA -0.402 44.775 45.100 0.128 0.000 0.871 225 G HN 0.585 nan 8.290 nan 0.000 0.543 226 R N 0.724 121.293 120.500 0.114 0.000 2.334 226 R HA 0.425 4.761 4.340 -0.007 0.000 0.216 226 R C 1.439 177.834 176.300 0.158 0.000 0.905 226 R CA 0.884 57.047 56.100 0.106 0.000 1.064 226 R CB 0.157 30.481 30.300 0.039 0.000 1.046 226 R HN 2.236 nan 8.270 nan 0.000 0.508 227 G N 0.295 109.206 108.800 0.186 0.000 2.756 227 G HA2 -0.297 3.659 3.960 -0.007 0.000 0.678 227 G HA3 -0.297 3.659 3.960 -0.007 0.000 0.678 227 G C -0.174 174.909 174.900 0.305 0.000 1.349 227 G CA -0.109 45.132 45.100 0.235 0.000 0.847 227 G HN 0.402 nan 8.290 nan 0.000 0.548 228 H N 0.804 119.945 119.070 0.119 0.000 2.506 228 H HA 0.211 4.763 4.556 -0.007 0.000 0.289 228 H C 0.772 175.867 175.328 -0.388 0.000 1.009 228 H CA 1.995 58.039 56.048 -0.006 0.000 1.303 228 H CB 0.630 30.375 29.762 -0.028 0.000 1.453 228 H HN 0.829 nan 8.280 nan 0.000 0.526 229 D N -1.354 118.761 120.400 -0.475 0.000 2.838 229 D HA 0.056 4.692 4.640 -0.007 0.000 0.334 229 D C 0.781 176.887 176.300 -0.325 0.000 1.315 229 D CA -0.683 52.879 54.000 -0.730 0.000 0.917 229 D CB 0.089 40.602 40.800 -0.478 0.000 1.435 229 D HN -0.011 nan 8.370 nan 0.000 0.517 230 M N 0.216 119.590 119.600 -0.378 0.000 2.549 230 M HA -0.058 4.418 4.480 -0.007 0.000 0.260 230 M C 1.600 177.860 176.300 -0.067 0.000 1.076 230 M CA 1.297 56.350 55.300 -0.412 0.000 1.090 230 M CB -0.373 31.853 32.600 -0.624 0.000 1.418 230 M HN 0.528 nan 8.290 nan 0.000 0.486 231 S N 0.368 116.040 115.700 -0.048 0.000 2.453 231 S HA -0.112 4.354 4.470 -0.007 0.000 0.231 231 S C 1.058 175.733 174.600 0.125 0.000 1.005 231 S CA 1.006 59.231 58.200 0.040 0.000 0.949 231 S CB -0.434 62.770 63.200 0.007 0.000 0.774 231 S HN 0.591 nan 8.310 nan 0.000 0.510 232 D N 0.848 121.332 120.400 0.141 0.000 2.358 232 D HA 0.297 4.933 4.640 -0.007 0.000 0.224 232 D C 0.796 177.238 176.300 0.237 0.000 1.123 232 D CA 0.026 54.129 54.000 0.171 0.000 0.833 232 D CB 0.157 41.049 40.800 0.154 0.000 0.946 232 D HN 0.473 nan 8.370 nan 0.000 0.505 233 G N 0.124 109.120 108.800 0.327 0.000 3.075 233 G HA2 0.393 4.349 3.960 -0.007 0.000 0.253 233 G HA3 0.393 4.349 3.960 -0.007 0.000 0.253 233 G C -1.914 173.231 174.900 0.409 0.000 1.353 233 G CA -0.963 44.393 45.100 0.426 0.000 1.051 233 G HN 0.181 nan 8.290 nan 0.000 0.553 234 W N 0.838 122.201 121.300 0.105 0.000 2.471 234 W HA 0.698 5.355 4.660 -0.005 0.000 0.318 234 W C -0.482 176.011 176.519 -0.042 0.000 1.034 234 W CA -1.151 56.199 57.345 0.009 0.000 1.224 234 W CB 1.150 30.571 29.460 -0.065 0.000 1.335 234 W HN 0.573 nan 8.180 nan 0.000 0.452 235 E N 3.916 123.968 120.200 -0.246 0.000 2.317 235 E HA 0.633 4.979 4.350 -0.007 0.000 0.270 235 E C -1.057 175.335 176.600 -0.347 0.000 0.885 235 E CA -0.674 55.550 56.400 -0.294 0.000 0.760 235 E CB 1.957 31.796 29.700 0.232 0.000 1.227 235 E HN 0.345 nan 8.360 nan 0.000 0.434 236 T N 0.428 114.765 114.554 -0.362 0.000 2.893 236 T HA 0.454 4.800 4.350 -0.007 0.000 0.291 236 T C -0.027 174.580 174.700 -0.156 0.000 1.028 236 T CA -1.041 60.905 62.100 -0.256 0.000 0.995 236 T CB 1.512 70.170 68.868 -0.351 0.000 1.051 236 T HN 0.393 nan 8.240 nan 0.000 0.470 237 K N 0.856 121.092 120.400 -0.274 0.000 2.393 237 K HA 0.012 4.328 4.320 -0.007 0.000 0.264 237 K C 0.542 177.025 176.600 -0.196 0.000 0.979 237 K CA -0.129 55.936 56.287 -0.371 0.000 0.893 237 K CB 0.371 32.538 32.500 -0.554 0.000 0.967 237 K HN 0.530 nan 8.250 nan 0.000 0.521 238 R N 1.537 121.943 120.500 -0.156 0.000 2.242 238 R HA 0.020 4.356 4.340 -0.007 0.000 0.334 238 R C -0.187 176.014 176.300 -0.164 0.000 1.071 238 R CA -0.124 55.904 56.100 -0.121 0.000 0.922 238 R CB 0.402 30.655 30.300 -0.079 0.000 1.023 238 R HN 0.665 nan 8.270 nan 0.000 0.458 239 S N 3.455 119.040 115.700 -0.192 0.000 2.693 239 S HA 0.421 4.886 4.470 -0.007 0.000 0.276 239 S C 0.552 175.029 174.600 -0.205 0.000 1.192 239 S CA -0.855 57.158 58.200 -0.311 0.000 0.994 239 S CB 1.972 64.771 63.200 -0.668 0.000 1.012 239 S HN 0.663 nan 8.310 nan 0.000 0.550 240 R N -0.348 120.026 120.500 -0.209 0.000 2.492 240 R HA 0.199 4.535 4.340 -0.007 0.000 0.219 240 R C -0.374 175.882 176.300 -0.073 0.000 0.886 240 R CA 0.137 56.171 56.100 -0.111 0.000 1.003 240 R CB -0.812 29.435 30.300 -0.089 0.000 1.345 240 R HN 0.700 nan 8.270 nan 0.000 0.631 241 Q N 2.355 122.099 119.800 -0.094 0.000 2.315 241 Q HA 0.146 4.481 4.340 -0.007 0.000 0.289 241 Q C -2.330 173.699 176.000 0.048 0.000 1.044 241 Q CA -0.855 54.939 55.803 -0.014 0.000 0.920 241 Q CB -0.204 28.541 28.738 0.011 0.000 1.214 241 Q HN -0.060 nan 8.270 nan 0.000 0.392 242 P HA 0.099 nan 4.420 nan 0.000 0.271 242 P C 0.383 177.728 177.300 0.074 0.000 1.218 242 P CA 0.472 63.604 63.100 0.053 0.000 0.780 242 P CB 0.711 32.430 31.700 0.032 0.000 0.901 243 G N 0.360 109.204 108.800 0.072 0.000 2.187 243 G HA2 -0.288 3.668 3.960 -0.007 0.000 0.261 243 G HA3 -0.288 3.668 3.960 -0.007 0.000 0.261 243 G C 0.203 175.152 174.900 0.081 0.000 1.000 243 G CA 0.493 45.629 45.100 0.060 0.000 0.718 243 G HN 0.832 nan 8.290 nan 0.000 0.519 244 H N 0.854 119.939 119.070 0.025 0.000 2.629 244 H HA 0.630 5.182 4.556 -0.006 0.000 0.357 244 H C 0.775 176.131 175.328 0.045 0.000 1.121 244 H CA 1.074 57.141 56.048 0.030 0.000 1.406 244 H CB 0.998 30.766 29.762 0.010 0.000 1.456 244 H HN 0.562 nan 8.280 nan 0.000 0.579 245 T N 1.529 115.688 114.554 -0.658 0.000 2.792 245 T HA 0.365 4.711 4.350 -0.007 0.000 0.303 245 T C -1.287 173.196 174.700 -0.362 0.000 1.310 245 T CA -1.162 60.754 62.100 -0.308 0.000 1.007 245 T CB 1.965 70.803 68.868 -0.051 0.000 1.335 245 T HN 0.565 nan 8.240 nan 0.000 0.504 246 D N 0.434 120.794 120.400 -0.067 0.000 2.601 246 D HA 0.568 5.204 4.640 -0.007 0.000 0.230 246 D C -0.931 175.492 176.300 0.205 0.000 1.106 246 D CA -0.243 53.727 54.000 -0.049 0.000 0.873 246 D CB 2.171 42.920 40.800 -0.084 0.000 1.515 246 D HN 0.743 nan 8.370 nan 0.000 0.468 247 W N -0.276 121.180 121.300 0.261 0.000 3.074 247 W HA 0.744 5.400 4.660 -0.006 0.000 0.332 247 W C -1.911 174.653 176.519 0.075 0.000 1.253 247 W CA -1.233 56.215 57.345 0.171 0.000 1.180 247 W CB 1.050 30.488 29.460 -0.036 0.000 1.445 247 W HN 0.424 nan 8.180 nan 0.000 0.573 248 A N 1.587 124.506 122.820 0.165 0.000 2.381 248 A HA 0.653 4.969 4.320 -0.007 0.000 0.299 248 A C -1.659 175.992 177.584 0.113 0.000 1.049 248 A CA -0.689 51.296 52.037 -0.088 0.000 0.715 248 A CB 1.734 20.334 19.000 -0.667 0.000 1.222 248 A HN 0.470 nan 8.150 nan 0.000 0.428 249 V N 3.888 123.922 119.914 0.200 0.000 2.333 249 V HA 0.352 4.468 4.120 -0.007 0.000 0.274 249 V C -0.475 175.720 176.094 0.169 0.000 1.028 249 V CA -0.084 62.347 62.300 0.219 0.000 0.851 249 V CB 0.613 32.604 31.823 0.280 0.000 1.000 249 V HN 0.704 nan 8.190 nan 0.000 0.456 250 I N 4.033 124.694 120.570 0.151 0.000 2.498 250 I HA 0.405 4.570 4.170 -0.007 0.000 0.301 250 I C 0.167 176.357 176.117 0.121 0.000 0.984 250 I CA -0.066 61.289 61.300 0.092 0.000 1.204 250 I CB 1.593 39.612 38.000 0.033 0.000 1.362 250 I HN 0.598 nan 8.210 nan 0.000 0.471 251 Q N 5.755 125.582 119.800 0.045 0.000 2.394 251 Q HA 0.482 4.817 4.340 -0.007 0.000 0.259 251 Q C -1.154 174.760 176.000 -0.143 0.000 1.021 251 Q CA -0.676 55.051 55.803 -0.126 0.000 0.805 251 Q CB 0.843 29.515 28.738 -0.111 0.000 1.226 251 Q HN 0.571 nan 8.270 nan 0.000 0.476 252 L N 2.402 123.527 121.223 -0.162 0.000 2.529 252 L HA 0.012 4.347 4.340 -0.007 0.000 0.287 252 L C 1.570 178.372 176.870 -0.113 0.000 1.241 252 L CA 0.439 55.211 54.840 -0.113 0.000 0.857 252 L CB 0.268 42.264 42.059 -0.104 0.000 1.113 252 L HN 0.888 nan 8.230 nan 0.000 0.504 253 G N 2.065 110.819 108.800 -0.077 0.000 2.882 253 G HA2 -0.044 3.912 3.960 -0.007 0.000 0.206 253 G HA3 -0.044 3.912 3.960 -0.007 0.000 0.206 253 G C 0.588 175.457 174.900 -0.052 0.000 1.155 253 G CA 0.131 45.195 45.100 -0.060 0.000 0.800 253 G HN 0.492 nan 8.290 nan 0.000 0.524 254 R N 0.438 120.901 120.500 -0.062 0.000 2.868 254 R HA 0.062 4.398 4.340 -0.007 0.000 0.262 254 R C -1.132 175.140 176.300 -0.046 0.000 1.163 254 R CA -0.454 55.621 56.100 -0.042 0.000 1.105 254 R CB 0.550 30.840 30.300 -0.017 0.000 1.270 254 R HN 0.295 nan 8.270 nan 0.000 0.437 255 E N 1.581 121.754 120.200 -0.046 0.000 2.568 255 E HA -0.027 4.319 4.350 -0.007 0.000 0.262 255 E C 0.372 176.969 176.600 -0.004 0.000 0.961 255 E CA 0.803 57.180 56.400 -0.040 0.000 0.945 255 E CB 0.577 30.260 29.700 -0.029 0.000 0.924 255 E HN 0.592 nan 8.360 nan 0.000 0.467 256 S N 1.358 117.058 115.700 0.001 0.000 2.713 256 S HA 0.375 4.840 4.470 -0.007 0.000 0.277 256 S C 0.717 175.361 174.600 0.073 0.000 1.168 256 S CA 0.009 58.233 58.200 0.041 0.000 0.994 256 S CB 1.697 64.910 63.200 0.022 0.000 1.054 256 S HN 0.567 nan 8.310 nan 0.000 0.555 257 S N -0.610 115.171 115.700 0.136 0.000 3.113 257 S HA 0.319 4.785 4.470 -0.007 0.000 0.265 257 S C -0.451 174.307 174.600 0.264 0.000 1.079 257 S CA -0.368 57.928 58.200 0.159 0.000 0.892 257 S CB -0.145 63.146 63.200 0.152 0.000 0.880 257 S HN 0.805 nan 8.310 nan 0.000 0.444 258 F N 2.414 122.458 119.950 0.157 0.000 2.539 258 F HA 0.693 5.213 4.527 -0.011 0.000 0.328 258 F C -1.686 174.234 175.800 0.199 0.000 1.148 258 F CA -1.675 56.440 58.000 0.193 0.000 0.940 258 F CB 1.453 40.612 39.000 0.265 0.000 1.194 258 F HN 0.113 nan 8.300 nan 0.000 0.438 259 I N 6.817 127.081 120.570 -0.510 0.000 2.330 259 I HA 0.221 4.386 4.170 -0.007 0.000 0.286 259 I C 0.871 176.551 176.117 -0.728 0.000 1.025 259 I CA -0.150 60.883 61.300 -0.444 0.000 1.197 259 I CB 1.679 39.572 38.000 -0.178 0.000 1.358 259 I HN 0.773 nan 8.210 nan 0.000 0.467 260 E N 7.064 126.882 120.200 -0.637 0.000 2.008 260 E HA -0.075 4.271 4.350 -0.007 0.000 0.191 260 E C 0.226 176.757 176.600 -0.115 0.000 0.986 260 E CA 1.024 57.185 56.400 -0.399 0.000 0.807 260 E CB 0.459 30.095 29.700 -0.106 0.000 0.766 260 E HN 0.657 nan 8.360 nan 0.000 0.450 261 K N -0.273 120.127 120.400 0.001 0.000 2.469 261 K HA 0.503 4.819 4.320 -0.007 0.000 0.254 261 K C -1.155 175.541 176.600 0.161 0.000 0.939 261 K CA -0.679 55.657 56.287 0.083 0.000 0.812 261 K CB 1.811 34.351 32.500 0.066 0.000 1.301 261 K HN -0.017 nan 8.250 nan 0.000 0.433 262 I N 3.321 124.004 120.570 0.187 0.000 2.406 262 I HA 0.391 4.557 4.170 -0.007 0.000 0.290 262 I C -0.672 175.615 176.117 0.283 0.000 0.999 262 I CA -1.054 60.374 61.300 0.213 0.000 1.124 262 I CB 1.586 39.694 38.000 0.180 0.000 1.289 262 I HN 0.522 nan 8.210 nan 0.000 0.441 263 I N 6.632 127.349 120.570 0.246 0.000 2.404 263 I HA 0.383 4.549 4.170 -0.007 0.000 0.293 263 I C -0.715 175.536 176.117 0.224 0.000 0.992 263 I CA -0.849 60.583 61.300 0.220 0.000 1.149 263 I CB 2.096 40.212 38.000 0.192 0.000 1.315 263 I HN 0.155 nan 8.210 nan 0.000 0.446 264 V N 4.629 124.695 119.914 0.253 0.000 2.326 264 V HA 0.262 4.377 4.120 -0.007 0.000 0.281 264 V C -0.568 175.654 176.094 0.213 0.000 1.015 264 V CA -0.541 61.892 62.300 0.222 0.000 0.823 264 V CB 1.490 33.458 31.823 0.242 0.000 1.009 264 V HN 0.602 nan 8.190 nan 0.000 0.436 265 D N 3.449 123.954 120.400 0.176 0.000 2.274 265 D HA 0.317 4.952 4.640 -0.007 0.000 0.239 265 D C 0.948 177.349 176.300 0.169 0.000 1.104 265 D CA -0.168 53.935 54.000 0.172 0.000 0.840 265 D CB 2.014 42.893 40.800 0.131 0.000 1.100 265 D HN 0.639 nan 8.370 nan 0.000 0.477 266 T N 0.777 115.444 114.554 0.189 0.000 3.243 266 T HA 0.490 4.836 4.350 -0.007 0.000 0.264 266 T C 0.704 175.567 174.700 0.272 0.000 1.000 266 T CA -0.483 61.745 62.100 0.214 0.000 0.901 266 T CB -0.056 68.911 68.868 0.165 0.000 1.083 266 T HN 0.395 nan 8.240 nan 0.000 0.559 267 A N 1.931 124.839 122.820 0.148 0.000 2.584 267 A HA 0.261 4.577 4.320 -0.007 0.000 0.239 267 A C 1.058 178.636 177.584 -0.009 0.000 1.043 267 A CA 0.420 52.422 52.037 -0.058 0.000 0.756 267 A CB -0.595 18.288 19.000 -0.195 0.000 0.963 267 A HN 0.742 nan 8.150 nan 0.000 0.511 268 H N -0.546 118.530 119.070 0.010 0.000 3.882 268 H HA -0.175 4.376 4.556 -0.007 0.000 0.165 268 H C -0.642 174.503 175.328 -0.306 0.000 0.896 268 H CA 1.737 57.684 56.048 -0.169 0.000 1.243 268 H CB -1.930 27.670 29.762 -0.270 0.000 0.958 268 H HN 0.635 nan 8.280 nan 0.000 0.400 269 F N 1.592 121.625 119.950 0.137 0.000 2.303 269 F HA 0.337 4.860 4.527 -0.006 0.000 0.368 269 F C 1.636 177.570 175.800 0.222 0.000 1.105 269 F CA -0.229 57.878 58.000 0.178 0.000 1.153 269 F CB 0.696 39.815 39.000 0.199 0.000 1.362 269 F HN -0.083 nan 8.300 nan 0.000 0.511 270 R N 1.240 121.910 120.500 0.283 0.000 2.195 270 R HA 0.198 4.534 4.340 -0.007 0.000 0.197 270 R C 1.699 178.260 176.300 0.434 0.000 0.990 270 R CA 0.632 56.897 56.100 0.275 0.000 1.048 270 R CB 0.368 30.735 30.300 0.112 0.000 0.997 270 R HN 0.755 nan 8.270 nan 0.000 0.502 271 G N 1.026 110.002 108.800 0.294 0.000 3.274 271 G HA2 -0.062 3.894 3.960 -0.007 0.000 0.250 271 G HA3 -0.062 3.894 3.960 -0.007 0.000 0.250 271 G C 0.358 175.266 174.900 0.012 0.000 1.024 271 G CA -0.263 44.925 45.100 0.146 0.000 0.840 271 G HN 0.262 nan 8.290 nan 0.000 0.522 272 N N 0.365 119.130 118.700 0.109 0.000 2.305 272 N HA 0.117 4.853 4.740 -0.007 0.000 0.248 272 N C 0.111 175.642 175.510 0.035 0.000 1.290 272 N CA -0.697 52.366 53.050 0.022 0.000 0.873 272 N CB -0.450 38.112 38.487 0.124 0.000 1.261 272 N HN 0.241 nan 8.380 nan 0.000 0.504 273 F N 1.242 121.258 119.950 0.110 0.000 2.444 273 F HA 0.639 5.161 4.527 -0.007 0.000 0.331 273 F C -1.992 173.778 175.800 -0.051 0.000 1.167 273 F CA -2.306 55.716 58.000 0.036 0.000 1.262 273 F CB -0.442 38.612 39.000 0.090 0.000 1.196 273 F HN -0.190 nan 8.300 nan 0.000 0.583 274 P HA -0.043 nan 4.420 nan 0.000 0.270 274 P C -0.422 176.820 177.300 -0.097 0.000 1.223 274 P CA -0.057 62.996 63.100 -0.079 0.000 0.785 274 P CB 1.105 32.786 31.700 -0.032 0.000 0.923 275 Q N 0.580 120.256 119.800 -0.206 0.000 2.212 275 Q HA 0.065 4.401 4.340 -0.007 0.000 0.199 275 Q C -0.380 175.235 176.000 -0.640 0.000 0.950 275 Q CA 0.970 56.511 55.803 -0.436 0.000 0.863 275 Q CB 0.100 28.530 28.738 -0.514 0.000 0.944 275 Q HN 0.488 nan 8.270 nan 0.000 0.465 276 F N -0.310 119.663 119.950 0.038 0.000 2.662 276 F HA 0.450 4.973 4.527 -0.007 0.000 0.312 276 F C -0.764 175.047 175.800 0.017 0.000 1.113 276 F CA -1.503 56.520 58.000 0.039 0.000 0.951 276 F CB 1.568 40.584 39.000 0.026 0.000 1.344 276 F HN -0.009 nan 8.300 nan 0.000 0.462 277 I N -0.897 119.807 120.570 0.223 0.000 3.102 277 I HA 0.932 5.098 4.170 -0.007 0.000 0.310 277 I C -0.879 175.253 176.117 0.025 0.000 1.246 277 I CA -0.639 60.722 61.300 0.101 0.000 0.979 277 I CB 2.373 40.410 38.000 0.062 0.000 1.267 277 I HN 0.585 nan 8.210 nan 0.000 0.451 278 T N 1.133 115.680 114.554 -0.011 0.000 2.982 278 T HA 0.800 5.146 4.350 -0.007 0.000 0.321 278 T C -1.243 173.426 174.700 -0.052 0.000 1.229 278 T CA -0.665 61.395 62.100 -0.067 0.000 1.044 278 T CB 1.300 70.136 68.868 -0.053 0.000 1.184 278 T HN 0.704 nan 8.240 nan 0.000 0.477 279 V N 2.550 122.418 119.914 -0.076 0.000 2.581 279 V HA 0.673 4.788 4.120 -0.007 0.000 0.303 279 V C -0.085 176.020 176.094 0.018 0.000 1.041 279 V CA -0.704 61.585 62.300 -0.019 0.000 0.907 279 V CB 1.713 33.523 31.823 -0.020 0.000 0.994 279 V HN 1.024 nan 8.190 nan 0.000 0.442 280 E N 1.169 121.419 120.200 0.084 0.000 2.359 280 E HA 0.755 5.101 4.350 -0.007 0.000 0.266 280 E C -0.440 176.355 176.600 0.325 0.000 0.920 280 E CA -0.766 55.747 56.400 0.188 0.000 0.788 280 E CB 2.617 32.431 29.700 0.191 0.000 1.279 280 E HN 0.856 nan 8.360 nan 0.000 0.438 281 G N 0.000 108.986 108.800 0.309 0.000 2.591 281 G HA2 0.542 4.498 3.960 -0.007 0.000 0.306 281 G HA3 0.542 4.498 3.960 -0.007 0.000 0.306 281 G C -1.456 173.403 174.900 -0.069 0.000 1.334 281 G CA -0.348 44.851 45.100 0.164 0.000 0.981 281 G HN 0.531 nan 8.290 nan 0.000 0.491 282 C N 2.442 121.532 119.300 -0.350 0.000 2.898 282 C HA 0.854 5.310 4.460 -0.007 0.000 0.304 282 C C -1.329 173.471 174.990 -0.318 0.000 1.237 282 C CA -0.755 57.853 59.018 -0.683 0.000 1.529 282 C CB 1.134 27.813 27.740 -1.768 0.000 2.021 282 C HN 0.849 nan 8.230 nan 0.000 0.474 283 L N 3.971 125.034 121.223 -0.267 0.000 2.362 283 L HA 0.648 4.983 4.340 -0.007 0.000 0.275 283 L C 0.037 176.845 176.870 -0.104 0.000 0.998 283 L CA -0.030 54.738 54.840 -0.119 0.000 0.820 283 L CB 1.176 43.179 42.059 -0.094 0.000 1.270 283 L HN 0.859 nan 8.230 nan 0.000 0.415 296 T N -0.918 113.516 114.554 -0.200 0.000 2.909 296 T HA 0.534 4.880 4.350 -0.007 0.000 0.289 296 T C -0.591 173.976 174.700 -0.221 0.000 1.005 296 T CA -0.382 61.642 62.100 -0.126 0.000 1.084 296 T CB 1.555 70.394 68.868 -0.048 0.000 0.975 296 T HN 0.232 nan 8.240 nan 0.000 0.509 297 W N 1.692 122.958 121.300 -0.058 0.000 2.438 297 W HA 0.580 5.243 4.660 0.004 0.000 0.324 297 W C -0.743 175.751 176.519 -0.042 0.000 1.119 297 W CA -0.686 56.626 57.345 -0.055 0.000 1.221 297 W CB 1.371 30.783 29.460 -0.081 0.000 1.253 297 W HN 0.520 nan 8.180 nan 0.000 0.555 298 V N 2.351 122.375 119.914 0.184 0.000 2.604 298 V HA 0.220 4.336 4.120 -0.007 0.000 0.305 298 V C -0.303 175.857 176.094 0.109 0.000 1.043 298 V CA -1.304 61.058 62.300 0.103 0.000 0.888 298 V CB 1.601 33.452 31.823 0.048 0.000 0.995 298 V HN 0.389 nan 8.190 nan 0.000 0.429 299 E N 2.341 122.580 120.200 0.065 0.000 2.344 299 E HA 0.302 4.648 4.350 -0.007 0.000 0.270 299 E C 0.239 176.856 176.600 0.027 0.000 1.021 299 E CA 0.315 56.737 56.400 0.037 0.000 0.887 299 E CB 0.894 30.599 29.700 0.009 0.000 0.997 299 E HN 0.593 nan 8.360 nan 0.000 0.429 300 L N 2.727 123.959 121.223 0.015 0.000 2.653 300 L HA 0.268 4.604 4.340 -0.007 0.000 0.230 300 L C -0.471 176.379 176.870 -0.034 0.000 1.055 300 L CA -0.007 54.837 54.840 0.006 0.000 0.880 300 L CB 0.795 42.866 42.059 0.020 0.000 1.195 300 L HN 0.270 nan 8.230 nan 0.000 0.492 301 V N 0.359 120.220 119.914 -0.088 0.000 2.498 301 V HA 0.472 4.587 4.120 -0.007 0.000 0.283 301 V C 0.352 176.345 176.094 -0.167 0.000 1.015 301 V CA -0.754 61.425 62.300 -0.202 0.000 0.867 301 V CB 0.994 32.540 31.823 -0.462 0.000 1.025 301 V HN 0.175 nan 8.190 nan 0.000 0.441 302 G N 2.749 111.486 108.800 -0.105 0.000 2.651 302 G HA2 0.319 4.274 3.960 -0.007 0.000 0.260 302 G HA3 0.319 4.274 3.960 -0.007 0.000 0.260 302 G C -0.047 174.803 174.900 -0.082 0.000 1.216 302 G CA -0.651 44.403 45.100 -0.077 0.000 0.913 302 G HN 0.713 nan 8.290 nan 0.000 0.535 303 K N 0.060 120.413 120.400 -0.078 0.000 2.476 303 K HA 0.084 4.399 4.320 -0.007 0.000 0.273 303 K C -0.307 176.303 176.600 0.017 0.000 1.056 303 K CA 0.855 57.096 56.287 -0.077 0.000 1.150 303 K CB 0.039 32.402 32.500 -0.229 0.000 0.838 303 K HN 0.265 nan 8.250 nan 0.000 0.486 304 S N 2.877 118.665 115.700 0.147 0.000 2.677 304 S HA 0.158 4.624 4.470 -0.007 0.000 0.283 304 S C -0.776 174.076 174.600 0.419 0.000 1.159 304 S CA -0.961 57.397 58.200 0.264 0.000 1.001 304 S CB 1.515 64.868 63.200 0.254 0.000 1.032 304 S HN 0.481 nan 8.310 nan 0.000 0.487 305 K N 2.608 123.289 120.400 0.468 0.000 2.451 305 K HA 0.195 4.511 4.320 -0.007 0.000 0.280 305 K C 0.143 176.887 176.600 0.240 0.000 1.020 305 K CA 0.266 56.749 56.287 0.328 0.000 1.008 305 K CB 0.219 32.871 32.500 0.254 0.000 0.917 305 K HN 0.718 nan 8.250 nan 0.000 0.478 306 T N 0.741 115.384 114.554 0.149 0.000 2.945 306 T HA 0.655 5.001 4.350 -0.007 0.000 0.286 306 T C 0.336 175.214 174.700 0.296 0.000 1.025 306 T CA -0.987 61.202 62.100 0.147 0.000 1.039 306 T CB 1.891 70.692 68.868 -0.112 0.000 1.068 306 T HN 0.558 nan 8.240 nan 0.000 0.497 307 G N 0.691 109.758 108.800 0.445 0.000 2.735 307 G HA2 0.766 4.722 3.960 -0.007 0.000 0.301 307 G HA3 0.766 4.722 3.960 -0.007 0.000 0.301 307 G C -2.988 171.437 174.900 -0.793 0.000 1.279 307 G CA -2.073 42.951 45.100 -0.127 0.000 1.019 307 G HN 0.694 nan 8.290 nan 0.000 0.497 308 P HA 0.180 nan 4.420 nan 0.000 0.284 308 P C -0.255 176.837 177.300 -0.346 0.000 1.253 308 P CA -0.008 62.470 63.100 -1.036 0.000 0.800 308 P CB 1.548 32.778 31.700 -0.782 0.000 0.961 309 D N 0.232 120.540 120.400 -0.153 0.000 2.751 309 D HA -0.189 4.447 4.640 -0.007 0.000 0.233 309 D C -0.428 175.812 176.300 -0.100 0.000 1.149 309 D CA 1.355 55.304 54.000 -0.084 0.000 0.682 309 D CB -0.439 40.303 40.800 -0.096 0.000 1.068 309 D HN 0.332 nan 8.370 nan 0.000 0.429 310 K N 0.042 120.403 120.400 -0.065 0.000 2.395 310 K HA 0.418 4.734 4.320 -0.007 0.000 0.247 310 K C -0.494 176.083 176.600 -0.039 0.000 0.973 310 K CA -0.495 55.701 56.287 -0.151 0.000 0.828 310 K CB 1.242 33.496 32.500 -0.409 0.000 1.272 310 K HN -0.047 nan 8.250 nan 0.000 0.439 311 E N 2.045 122.183 120.200 -0.103 0.000 1.986 311 E HA 0.119 4.465 4.350 -0.007 0.000 0.264 311 E C -1.024 175.524 176.600 -0.087 0.000 1.023 311 E CA -0.489 55.907 56.400 -0.006 0.000 0.834 311 E CB 0.175 29.860 29.700 -0.025 0.000 1.111 311 E HN 0.422 nan 8.360 nan 0.000 0.417 312 H N 0.629 119.643 119.070 -0.093 0.000 3.017 312 H HA 0.093 4.645 4.556 -0.007 0.000 0.276 312 H C -0.219 174.878 175.328 -0.385 0.000 1.062 312 H CA -0.196 55.708 56.048 -0.240 0.000 1.486 312 H CB 0.194 29.862 29.762 -0.157 0.000 1.507 312 H HN 0.102 nan 8.280 nan 0.000 0.508 313 V N 5.360 125.064 119.914 -0.350 0.000 2.370 313 V HA 0.171 4.287 4.120 -0.007 0.000 0.279 313 V C -0.477 175.371 176.094 -0.409 0.000 1.029 313 V CA -0.757 61.378 62.300 -0.274 0.000 0.870 313 V CB -0.019 31.721 31.823 -0.139 0.000 0.984 313 V HN 0.660 nan 8.190 nan 0.000 0.451 314 Y N 2.676 123.019 120.300 0.073 0.000 2.356 314 Y HA 0.424 4.970 4.550 -0.007 0.000 0.334 314 Y C 0.665 176.590 175.900 0.043 0.000 0.958 314 Y CA -0.825 57.312 58.100 0.061 0.000 1.196 314 Y CB 1.161 39.662 38.460 0.069 0.000 1.137 314 Y HN 0.532 nan 8.280 nan 0.000 0.485 315 E N 4.385 124.673 120.200 0.147 0.000 2.217 315 E HA 0.097 4.443 4.350 -0.007 0.000 0.279 315 E C 0.384 177.045 176.600 0.103 0.000 1.068 315 E CA 0.142 56.599 56.400 0.096 0.000 0.882 315 E CB 1.319 31.061 29.700 0.070 0.000 1.039 315 E HN 0.664 nan 8.360 nan 0.000 0.418 316 I N 1.734 122.342 120.570 0.063 0.000 2.512 316 I HA -0.056 4.110 4.170 -0.007 0.000 0.247 316 I C 0.849 176.995 176.117 0.049 0.000 1.094 316 I CA 0.255 61.580 61.300 0.041 0.000 1.427 316 I CB -0.368 37.626 38.000 -0.011 0.000 1.149 316 I HN 0.435 nan 8.210 nan 0.000 0.438 317 R N 1.760 122.265 120.500 0.008 0.000 3.405 317 R HA -0.159 4.177 4.340 -0.007 0.000 0.258 317 R C -0.492 175.996 176.300 0.313 0.000 1.030 317 R CA 0.466 56.687 56.100 0.203 0.000 0.691 317 R CB -1.792 28.657 30.300 0.248 0.000 1.093 317 R HN 0.390 nan 8.270 nan 0.000 0.448 318 K N 0.002 120.484 120.400 0.138 0.000 2.328 318 K HA 0.421 4.737 4.320 -0.007 0.000 0.246 318 K C 0.249 177.008 176.600 0.266 0.000 0.955 318 K CA -0.674 55.732 56.287 0.198 0.000 0.817 318 K CB 2.076 34.632 32.500 0.093 0.000 1.208 318 K HN 0.156 nan 8.250 nan 0.000 0.432 319 S N 2.139 118.005 115.700 0.277 0.000 2.429 319 S HA 0.740 5.206 4.470 -0.007 0.000 0.302 319 S C 0.249 174.931 174.600 0.137 0.000 1.115 319 S CA -0.784 57.576 58.200 0.266 0.000 1.095 319 S CB 0.094 63.420 63.200 0.210 0.000 0.987 319 S HN 0.450 nan 8.310 nan 0.000 0.474 320 I N -0.372 120.265 120.570 0.111 0.000 2.841 320 I HA 0.459 4.625 4.170 -0.007 0.000 0.298 320 I C -0.871 175.274 176.117 0.047 0.000 1.304 320 I CA -1.077 60.258 61.300 0.059 0.000 1.019 320 I CB 1.895 39.917 38.000 0.037 0.000 1.282 320 I HN 0.656 nan 8.210 nan 0.000 0.432 321 R N 3.469 123.983 120.500 0.023 0.000 3.171 321 R HA 0.539 4.874 4.340 -0.007 0.000 0.241 321 R C -0.353 175.937 176.300 -0.016 0.000 1.421 321 R CA -0.439 55.667 56.100 0.010 0.000 1.444 321 R CB 0.665 30.967 30.300 0.003 0.000 1.247 321 R HN 0.571 nan 8.270 nan 0.000 0.636 322 V N -0.956 118.948 119.914 -0.017 0.000 2.612 322 V HA 0.381 4.497 4.120 -0.007 0.000 0.301 322 V C 1.012 177.071 176.094 -0.058 0.000 1.046 322 V CA -0.589 61.688 62.300 -0.039 0.000 0.946 322 V CB 1.885 33.695 31.823 -0.022 0.000 1.003 322 V HN 0.553 nan 8.190 nan 0.000 0.459 323 S N 0.852 116.502 115.700 -0.082 0.000 2.575 323 S HA 0.296 4.762 4.470 -0.007 0.000 0.230 323 S C 0.516 174.866 174.600 -0.417 0.000 1.062 323 S CA -0.170 57.904 58.200 -0.209 0.000 0.913 323 S CB -0.116 62.976 63.200 -0.179 0.000 0.837 323 S HN 0.864 nan 8.310 nan 0.000 0.487 324 H N 0.339 119.362 119.070 -0.078 0.000 2.690 324 H HA 0.729 5.279 4.556 -0.010 0.000 0.368 324 H C -1.348 174.023 175.328 0.072 0.000 1.150 324 H CA -0.620 55.422 56.048 -0.010 0.000 1.174 324 H CB 2.207 31.946 29.762 -0.039 0.000 1.684 324 H HN 0.030 nan 8.280 nan 0.000 0.538 325 V N 1.963 122.037 119.914 0.268 0.000 2.769 325 V HA 0.325 4.441 4.120 -0.007 0.000 0.312 325 V C -0.158 176.129 176.094 0.323 0.000 1.061 325 V CA -0.880 61.581 62.300 0.267 0.000 0.931 325 V CB 2.611 34.510 31.823 0.127 0.000 1.010 325 V HN 0.609 nan 8.190 nan 0.000 0.433 326 K N 3.299 123.862 120.400 0.271 0.000 2.507 326 K HA 0.593 4.909 4.320 -0.007 0.000 0.252 326 K C -1.862 174.769 176.600 0.051 0.000 0.943 326 K CA -0.671 55.666 56.287 0.083 0.000 0.808 326 K CB 1.942 34.265 32.500 -0.296 0.000 1.142 326 K HN 0.544 nan 8.250 nan 0.000 0.426 327 L N 3.198 124.468 121.223 0.078 0.000 2.289 327 L HA 0.481 4.817 4.340 -0.007 0.000 0.285 327 L C -1.005 175.968 176.870 0.173 0.000 1.049 327 L CA 0.457 55.359 54.840 0.103 0.000 0.804 327 L CB 1.813 43.941 42.059 0.113 0.000 1.195 327 L HN 0.596 nan 8.230 nan 0.000 0.428 328 T N 6.321 120.963 114.554 0.145 0.000 2.812 328 T HA 0.564 4.910 4.350 -0.007 0.000 0.282 328 T C -0.465 174.329 174.700 0.156 0.000 0.990 328 T CA -0.308 61.900 62.100 0.180 0.000 0.960 328 T CB 0.847 69.766 68.868 0.086 0.000 0.948 328 T HN 0.310 nan 8.240 nan 0.000 0.438 329 I N 4.572 125.243 120.570 0.168 0.000 2.359 329 I HA 0.502 4.668 4.170 -0.007 0.000 0.294 329 I C -0.065 176.086 176.117 0.055 0.000 0.987 329 I CA -0.967 60.377 61.300 0.074 0.000 1.225 329 I CB 0.986 38.955 38.000 -0.052 0.000 1.366 329 I HN 0.599 nan 8.210 nan 0.000 0.466 330 I N 7.937 128.554 120.570 0.079 0.000 2.499 330 I HA 0.312 4.477 4.170 -0.007 0.000 0.288 330 I C -1.778 174.396 176.117 0.095 0.000 1.048 330 I CA -1.352 60.016 61.300 0.113 0.000 1.062 330 I CB 3.100 41.217 38.000 0.195 0.000 1.238 330 I HN 0.335 nan 8.210 nan 0.000 0.426 331 P HA 0.071 nan 4.420 nan 0.000 0.245 331 P C -0.886 176.489 177.300 0.126 0.000 1.206 331 P CA 0.837 64.005 63.100 0.114 0.000 0.781 331 P CB 0.040 31.810 31.700 0.118 0.000 0.994 332 D N -3.626 116.783 120.400 0.016 0.000 2.940 332 D HA 0.495 5.131 4.640 -0.007 0.000 0.304 332 D C -0.284 175.929 176.300 -0.146 0.000 1.255 332 D CA -0.375 53.590 54.000 -0.059 0.000 0.734 332 D CB -0.022 40.768 40.800 -0.016 0.000 1.261 332 D HN 0.105 nan 8.370 nan 0.000 0.436 333 G N -1.815 106.845 108.800 -0.233 0.000 2.332 333 G HA2 0.587 4.543 3.960 -0.007 0.000 0.265 333 G HA3 0.587 4.543 3.960 -0.007 0.000 0.265 333 G C -1.124 173.546 174.900 -0.384 0.000 1.329 333 G CA -0.166 44.795 45.100 -0.232 0.000 0.949 333 G HN 1.314 nan 8.290 nan 0.000 0.476 334 G N -1.132 107.401 108.800 -0.445 0.000 2.643 334 G HA2 0.738 4.694 3.960 -0.007 0.000 0.305 334 G HA3 0.738 4.694 3.960 -0.007 0.000 0.305 334 G C -1.254 172.829 174.900 -1.363 0.000 1.387 334 G CA -0.236 44.177 45.100 -1.144 0.000 0.982 334 G HN 1.299 nan 8.290 nan 0.000 0.501 335 V N 2.008 121.337 119.914 -0.974 0.000 2.735 335 V HA 0.417 4.533 4.120 -0.007 0.000 0.310 335 V C 0.737 176.768 176.094 -0.106 0.000 1.061 335 V CA -0.763 61.317 62.300 -0.368 0.000 0.913 335 V CB 1.983 33.816 31.823 0.018 0.000 1.005 335 V HN 0.760 nan 8.190 nan 0.000 0.428 336 K N 2.177 122.663 120.400 0.144 0.000 2.099 336 K HA 0.304 4.620 4.320 -0.007 0.000 0.203 336 K C 0.559 177.290 176.600 0.217 0.000 1.047 336 K CA 1.192 57.660 56.287 0.300 0.000 0.963 336 K CB 0.341 33.037 32.500 0.327 0.000 0.759 336 K HN 0.581 nan 8.250 nan 0.000 0.451 337 R N -0.652 119.953 120.500 0.175 0.000 2.710 337 R HA 0.379 4.715 4.340 -0.007 0.000 0.270 337 R C -1.340 175.043 176.300 0.138 0.000 1.021 337 R CA -0.700 55.491 56.100 0.151 0.000 0.889 337 R CB 1.225 31.614 30.300 0.149 0.000 1.243 337 R HN 0.157 nan 8.270 nan 0.000 0.464 338 I N 1.487 122.126 120.570 0.116 0.000 2.533 338 I HA 0.482 4.648 4.170 -0.007 0.000 0.290 338 I C -0.934 175.233 176.117 0.084 0.000 1.056 338 I CA -0.797 60.568 61.300 0.109 0.000 1.057 338 I CB 1.261 39.314 38.000 0.089 0.000 1.240 338 I HN 0.325 nan 8.210 nan 0.000 0.423 339 R N 6.039 126.595 120.500 0.093 0.000 2.740 339 R HA 0.671 5.007 4.340 -0.007 0.000 0.282 339 R C -1.448 174.862 176.300 0.016 0.000 0.969 339 R CA -0.943 55.171 56.100 0.023 0.000 0.918 339 R CB 2.007 32.378 30.300 0.119 0.000 1.175 339 R HN 0.401 nan 8.270 nan 0.000 0.464 340 V N 2.221 122.051 119.914 -0.140 0.000 2.454 340 V HA 0.242 4.358 4.120 -0.007 0.000 0.267 340 V C -1.045 174.933 176.094 -0.193 0.000 0.993 340 V CA -1.003 61.248 62.300 -0.081 0.000 0.836 340 V CB 0.606 32.392 31.823 -0.061 0.000 1.055 340 V HN 0.596 nan 8.190 nan 0.000 0.452 341 W N 2.900 124.146 121.300 -0.089 0.000 2.304 341 W HA 0.669 5.325 4.660 -0.007 0.000 0.313 341 W C 0.923 177.311 176.519 -0.217 0.000 1.323 341 W CA 0.893 58.151 57.345 -0.145 0.000 1.223 341 W CB 1.427 30.804 29.460 -0.138 0.000 1.237 341 W HN 0.750 nan 8.180 nan 0.000 0.535 342 G N 1.426 110.175 108.800 -0.084 0.000 2.427 342 G HA2 0.452 4.408 3.960 -0.007 0.000 0.306 342 G HA3 0.452 4.408 3.960 -0.007 0.000 0.306 342 G C -2.095 172.641 174.900 -0.272 0.000 1.280 342 G CA -0.962 44.017 45.100 -0.202 0.000 0.837 342 G HN 0.276 nan 8.290 nan 0.000 0.482 343 Y N 0.000 120.384 120.300 0.141 0.000 2.660 343 Y HA 0.000 4.545 4.550 -0.009 0.000 0.201 343 Y CA 0.000 58.181 58.100 0.134 0.000 1.940 343 Y CB 0.000 38.570 38.460 0.183 0.000 1.050 343 Y HN 0.000 nan 8.280 nan 0.000 0.758