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 3doc_1_D DATA FIRST_RESID 2 DATA SEQUENCE AVRVAINGFG RIGRNILRAI VESGRTDIQV VAINDLGPVE TNAHLLRYDS DATA SEQUENCE VHGRFPKEVE VAGDTIDVGY GPIKVHAVRN PAELPWKEEN VDIALECTGI DATA SEQUENCE FTSRDKAALH LEAGAKRVIV SAPADGADLT VVYGVNNDKL TKDHLVISNA DATA SEQUENCE SCTTNCLAPV AQVLNDTIGI EKGFMTTIHS YTGDQPTLDT MHKDLYRARA DATA SEQUENCE AALSMIPTST GAAKAVGLVL PELKGKLDGV AIRVPTPNVS VVDLTFIAKR DATA SEQUENCE ETTVEEVNNA IREAANGRLK GILGYTDEKL VSHDFNHDSH SSVFHTDQTK DATA SEQUENCE VMDGTMVRIL SWYDNEWGFS SRMSDTAVAL GKLI 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.538 177.584 -0.077 0.000 1.274 2 A CA 0.000 51.990 52.037 -0.078 0.000 0.836 2 A CB 0.000 18.941 19.000 -0.098 0.000 0.831 3 V N 3.499 123.364 119.914 -0.082 0.000 2.614 3 V HA 0.500 4.619 4.120 -0.001 0.000 0.291 3 V C 0.455 176.491 176.094 -0.097 0.000 1.049 3 V CA -0.162 62.089 62.300 -0.082 0.000 1.038 3 V CB 0.656 32.431 31.823 -0.080 0.000 0.980 3 V HN 0.807 nan 8.190 nan 0.000 0.481 4 R N 5.367 125.810 120.500 -0.095 0.000 2.216 4 R HA 0.544 4.884 4.340 -0.001 0.000 0.332 4 R C -0.584 175.625 176.300 -0.151 0.000 1.056 4 R CA -0.298 55.737 56.100 -0.108 0.000 0.901 4 R CB 1.286 31.532 30.300 -0.089 0.000 1.039 4 R HN 0.777 nan 8.270 nan 0.000 0.456 5 V N -0.444 119.375 119.914 -0.158 0.000 2.769 5 V HA 0.912 5.031 4.120 -0.001 0.000 0.312 5 V C -0.347 175.596 176.094 -0.251 0.000 1.061 5 V CA -1.063 61.112 62.300 -0.208 0.000 0.931 5 V CB 1.925 33.651 31.823 -0.161 0.000 1.010 5 V HN 0.770 nan 8.190 nan 0.000 0.433 6 A N 4.634 127.216 122.820 -0.396 0.000 2.337 6 A HA 0.892 5.211 4.320 -0.001 0.000 0.329 6 A C -0.499 176.957 177.584 -0.212 0.000 1.146 6 A CA -0.813 50.976 52.037 -0.414 0.000 0.800 6 A CB 0.972 19.369 19.000 -1.006 0.000 1.220 6 A HN 0.943 nan 8.150 nan 0.000 0.472 7 I N 2.367 122.914 120.570 -0.039 0.000 2.307 7 I HA 0.175 4.344 4.170 -0.001 0.000 0.289 7 I C -0.232 175.998 176.117 0.188 0.000 1.021 7 I CA -0.414 60.935 61.300 0.081 0.000 1.224 7 I CB 1.169 39.270 38.000 0.169 0.000 1.376 7 I HN 0.619 nan 8.210 nan 0.000 0.470 8 N N 5.172 123.997 118.700 0.209 0.000 2.439 8 N HA 0.536 5.276 4.740 -0.001 0.000 0.249 8 N C -0.136 175.549 175.510 0.292 0.000 1.003 8 N CA 0.191 53.432 53.050 0.319 0.000 0.942 8 N CB 1.076 39.819 38.487 0.426 0.000 1.115 8 N HN 0.818 nan 8.380 nan 0.000 0.505 9 G N 3.081 112.054 108.800 0.290 0.000 2.860 9 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.547 9 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.547 9 G C -0.680 174.409 174.900 0.316 0.000 1.103 9 G CA -0.814 44.443 45.100 0.261 0.000 1.126 9 G HN 0.482 nan 8.290 nan 0.000 0.490 10 F N 3.530 123.551 119.950 0.119 0.000 2.733 10 F HA 0.518 5.044 4.527 -0.001 0.000 0.344 10 F C 1.151 177.010 175.800 0.098 0.000 1.179 10 F CA -0.181 57.880 58.000 0.102 0.000 1.316 10 F CB -0.172 38.882 39.000 0.090 0.000 1.577 10 F HN 0.580 nan 8.300 nan 0.000 0.591 11 G N 1.208 110.053 108.800 0.075 0.000 2.849 11 G HA2 0.155 4.114 3.960 -0.001 0.000 0.174 11 G HA3 0.155 4.114 3.960 -0.001 0.000 0.174 11 G C 1.086 175.974 174.900 -0.020 0.000 1.370 11 G CA -0.344 44.773 45.100 0.027 0.000 1.040 11 G HN 0.103 nan 8.290 nan 0.000 0.582 12 R N -0.555 119.969 120.500 0.041 0.000 2.073 12 R HA 0.005 4.344 4.340 -0.001 0.000 0.234 12 R C 2.434 178.782 176.300 0.079 0.000 1.134 12 R CA 0.816 56.956 56.100 0.068 0.000 0.952 12 R CB -0.910 29.453 30.300 0.104 0.000 0.850 12 R HN 0.443 nan 8.270 nan 0.000 0.433 13 I N -0.326 120.302 120.570 0.096 0.000 2.233 13 I HA -0.085 4.084 4.170 -0.001 0.000 0.243 13 I C 2.386 178.558 176.117 0.091 0.000 1.093 13 I CA 1.445 62.821 61.300 0.127 0.000 1.380 13 I CB -1.718 36.395 38.000 0.188 0.000 1.067 13 I HN 0.188 nan 8.210 nan 0.000 0.413 14 G N 1.538 110.392 108.800 0.089 0.000 2.491 14 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.218 14 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.218 14 G C 1.855 176.765 174.900 0.018 0.000 1.180 14 G CA 0.593 45.767 45.100 0.122 0.000 0.774 14 G HN 0.342 nan 8.290 nan 0.000 0.562 15 R N 0.068 120.381 120.500 -0.311 0.000 2.096 15 R HA -0.015 4.325 4.340 -0.001 0.000 0.235 15 R C 2.267 178.532 176.300 -0.059 0.000 1.127 15 R CA 1.116 56.922 56.100 -0.491 0.000 0.968 15 R CB -0.358 29.547 30.300 -0.659 0.000 0.861 15 R HN 0.284 nan 8.270 nan 0.000 0.440 16 N N 0.899 119.604 118.700 0.009 0.000 2.331 16 N HA -0.032 4.707 4.740 -0.001 0.000 0.180 16 N C 1.844 177.352 175.510 -0.004 0.000 1.019 16 N CA 0.781 53.887 53.050 0.094 0.000 0.881 16 N CB 0.062 38.621 38.487 0.121 0.000 0.972 16 N HN 0.235 nan 8.380 nan 0.000 0.435 17 I N 0.949 121.516 120.570 -0.005 0.000 2.226 17 I HA -0.230 3.939 4.170 -0.001 0.000 0.245 17 I C 2.348 178.466 176.117 0.001 0.000 1.100 17 I CA 0.811 62.082 61.300 -0.049 0.000 1.374 17 I CB -0.072 37.927 38.000 -0.001 0.000 1.057 17 I HN 0.141 nan 8.210 nan 0.000 0.413 18 L N 0.597 121.892 121.223 0.119 0.000 2.072 18 L HA -0.206 4.133 4.340 -0.001 0.000 0.205 18 L C 2.789 179.800 176.870 0.235 0.000 1.079 18 L CA 1.369 56.329 54.840 0.201 0.000 0.752 18 L CB -0.315 41.933 42.059 0.316 0.000 0.906 18 L HN 0.204 nan 8.230 nan 0.000 0.436 19 R N -0.088 120.582 120.500 0.284 0.000 2.073 19 R HA -0.184 4.155 4.340 -0.001 0.000 0.234 19 R C 2.239 178.700 176.300 0.269 0.000 1.134 19 R CA 1.660 57.989 56.100 0.380 0.000 0.952 19 R CB -0.299 30.281 30.300 0.467 0.000 0.850 19 R HN 0.450 nan 8.270 nan 0.000 0.433 20 A N 0.854 123.680 122.820 0.010 0.000 1.933 20 A HA -0.132 4.187 4.320 -0.001 0.000 0.218 20 A C 2.166 179.685 177.584 -0.109 0.000 1.175 20 A CA 1.462 53.318 52.037 -0.303 0.000 0.628 20 A CB -0.524 17.886 19.000 -0.982 0.000 0.814 20 A HN 0.386 nan 8.150 nan 0.000 0.444 21 I N -0.546 119.982 120.570 -0.069 0.000 2.163 21 I HA -0.236 3.934 4.170 -0.001 0.000 0.243 21 I C 2.373 178.509 176.117 0.031 0.000 1.085 21 I CA 1.320 62.599 61.300 -0.035 0.000 1.347 21 I CB -0.398 37.596 38.000 -0.010 0.000 1.044 21 I HN 0.164 nan 8.210 nan 0.000 0.408 22 V N 0.679 120.658 119.914 0.108 0.000 2.295 22 V HA -0.264 3.855 4.120 -0.001 0.000 0.246 22 V C 2.313 178.440 176.094 0.055 0.000 1.049 22 V CA 1.881 64.254 62.300 0.121 0.000 1.024 22 V CB -0.651 31.280 31.823 0.179 0.000 0.648 22 V HN 0.428 nan 8.190 nan 0.000 0.447 23 E N 0.572 120.809 120.200 0.062 0.000 2.204 23 E HA -0.170 4.179 4.350 -0.001 0.000 0.195 23 E C 2.210 178.849 176.600 0.065 0.000 0.990 23 E CA 1.486 57.928 56.400 0.070 0.000 0.821 23 E CB -0.159 29.656 29.700 0.192 0.000 0.750 23 E HN 0.752 nan 8.360 nan 0.000 0.477 24 S N -0.941 114.784 115.700 0.043 0.000 2.528 24 S HA 0.127 4.596 4.470 -0.001 0.000 0.219 24 S C 1.743 176.340 174.600 -0.003 0.000 0.985 24 S CA 0.435 58.642 58.200 0.011 0.000 0.914 24 S CB 0.425 63.610 63.200 -0.025 0.000 0.776 24 S HN 0.338 nan 8.310 nan 0.000 0.526 25 G N 2.742 111.543 108.800 0.001 0.000 2.196 25 G HA2 -0.398 3.562 3.960 -0.001 0.000 0.268 25 G HA3 -0.398 3.562 3.960 -0.001 0.000 0.268 25 G C 0.199 175.081 174.900 -0.030 0.000 0.975 25 G CA 0.390 45.486 45.100 -0.006 0.000 0.648 25 G HN 1.049 nan 8.290 nan 0.000 0.538 26 R N -0.118 120.355 120.500 -0.045 0.000 2.638 26 R HA 0.329 4.668 4.340 -0.001 0.000 0.268 26 R C 1.146 177.398 176.300 -0.081 0.000 1.006 26 R CA 1.110 57.170 56.100 -0.066 0.000 1.088 26 R CB 0.123 30.371 30.300 -0.086 0.000 0.950 26 R HN 0.535 nan 8.270 nan 0.000 0.419 27 T N -2.263 112.244 114.554 -0.079 0.000 3.044 27 T HA 0.018 4.367 4.350 -0.001 0.000 0.260 27 T C 0.496 175.136 174.700 -0.100 0.000 1.019 27 T CA 0.027 62.071 62.100 -0.093 0.000 0.921 27 T CB 0.129 68.954 68.868 -0.071 0.000 1.053 27 T HN 0.762 nan 8.240 nan 0.000 0.533 28 D N 1.079 121.423 120.400 -0.095 0.000 2.355 28 D HA 0.227 4.866 4.640 -0.001 0.000 0.218 28 D C 0.550 176.787 176.300 -0.104 0.000 1.004 28 D CA -0.189 53.758 54.000 -0.089 0.000 0.880 28 D CB 0.339 41.091 40.800 -0.079 0.000 0.911 28 D HN 0.588 nan 8.370 nan 0.000 0.528 29 I N -0.555 119.939 120.570 -0.127 0.000 2.752 29 I HA 0.255 4.424 4.170 -0.001 0.000 0.295 29 I C -1.998 174.016 176.117 -0.173 0.000 1.219 29 I CA -0.723 60.496 61.300 -0.136 0.000 1.030 29 I CB 2.462 40.382 38.000 -0.133 0.000 1.259 29 I HN -0.212 nan 8.210 nan 0.000 0.423 30 Q N 6.141 125.841 119.800 -0.166 0.000 2.304 30 Q HA 0.485 4.825 4.340 -0.001 0.000 0.270 30 Q C -1.950 173.988 176.000 -0.104 0.000 1.035 30 Q CA -0.749 54.927 55.803 -0.212 0.000 0.781 30 Q CB 2.601 31.208 28.738 -0.217 0.000 1.261 30 Q HN 0.574 nan 8.270 nan 0.000 0.444 31 V N 4.968 124.871 119.914 -0.019 0.000 2.408 31 V HA 0.098 4.217 4.120 -0.001 0.000 0.267 31 V C 1.019 177.166 176.094 0.088 0.000 1.047 31 V CA 0.009 62.336 62.300 0.045 0.000 0.937 31 V CB 0.946 32.836 31.823 0.111 0.000 0.999 31 V HN 0.775 nan 8.190 nan 0.000 0.472 32 V N 2.024 121.942 119.914 0.008 0.000 3.523 32 V HA 0.738 4.858 4.120 -0.001 0.000 0.255 32 V C 0.630 176.743 176.094 0.031 0.000 1.226 32 V CA 0.760 63.077 62.300 0.028 0.000 1.092 32 V CB 0.174 31.995 31.823 -0.004 0.000 0.817 32 V HN 0.861 nan 8.190 nan 0.000 0.458 33 A N -0.268 122.555 122.820 0.004 0.000 2.606 33 A HA 0.878 5.197 4.320 -0.001 0.000 0.293 33 A C -1.389 176.239 177.584 0.074 0.000 1.082 33 A CA -0.602 51.492 52.037 0.094 0.000 0.685 33 A CB 1.903 21.097 19.000 0.325 0.000 1.284 33 A HN 0.263 nan 8.150 nan 0.000 0.408 34 I N 0.799 121.429 120.570 0.100 0.000 2.730 34 I HA 0.465 4.634 4.170 -0.001 0.000 0.298 34 I C -0.746 175.484 176.117 0.188 0.000 1.089 34 I CA -0.514 60.796 61.300 0.018 0.000 1.041 34 I CB 2.668 40.439 38.000 -0.383 0.000 1.235 34 I HN 0.710 nan 8.210 nan 0.000 0.423 35 N N 3.712 122.547 118.700 0.224 0.000 2.310 35 N HA 0.456 5.195 4.740 -0.001 0.000 0.292 35 N C -1.698 173.937 175.510 0.209 0.000 1.049 35 N CA -0.380 52.822 53.050 0.252 0.000 0.849 35 N CB 2.052 40.725 38.487 0.311 0.000 1.532 35 N HN 0.663 nan 8.380 nan 0.000 0.479 36 D N 1.936 122.438 120.400 0.170 0.000 3.158 36 D HA 0.392 5.031 4.640 -0.001 0.000 0.314 36 D C -0.943 175.437 176.300 0.134 0.000 1.308 36 D CA -0.270 53.836 54.000 0.175 0.000 1.001 36 D CB 1.012 41.935 40.800 0.205 0.000 1.389 36 D HN 0.427 nan 8.370 nan 0.000 0.595 37 L N 1.315 122.609 121.223 0.119 0.000 2.960 37 L HA 0.570 4.909 4.340 -0.001 0.000 0.274 37 L C 0.336 177.252 176.870 0.077 0.000 1.327 37 L CA -0.309 54.584 54.840 0.089 0.000 0.860 37 L CB 1.120 43.226 42.059 0.079 0.000 1.239 37 L HN 0.341 nan 8.230 nan 0.000 0.551 38 G N -0.604 108.243 108.800 0.078 0.000 2.645 38 G HA2 0.587 4.546 3.960 -0.001 0.000 0.292 38 G HA3 0.587 4.546 3.960 -0.001 0.000 0.292 38 G C -3.113 171.818 174.900 0.053 0.000 1.415 38 G CA -0.875 44.265 45.100 0.066 0.000 0.785 38 G HN -0.143 nan 8.290 nan 0.000 0.483 39 P HA 0.237 nan 4.420 nan 0.000 0.269 39 P C 1.262 178.581 177.300 0.031 0.000 1.209 39 P CA -0.472 62.646 63.100 0.030 0.000 0.776 39 P CB 1.215 32.931 31.700 0.025 0.000 0.876 40 V N 1.423 121.343 119.914 0.009 0.000 2.453 40 V HA -0.243 3.877 4.120 -0.001 0.000 0.252 40 V C 2.241 178.346 176.094 0.019 0.000 1.068 40 V CA 2.188 64.484 62.300 -0.007 0.000 1.070 40 V CB -0.991 30.812 31.823 -0.033 0.000 0.664 40 V HN 0.611 nan 8.190 nan 0.000 0.461 41 E N 0.372 120.589 120.200 0.029 0.000 2.152 41 E HA -0.136 4.213 4.350 -0.001 0.000 0.192 41 E C 2.195 178.849 176.600 0.090 0.000 0.983 41 E CA 1.641 58.069 56.400 0.047 0.000 0.818 41 E CB -0.367 29.351 29.700 0.030 0.000 0.758 41 E HN 0.605 nan 8.360 nan 0.000 0.467 42 T N 0.865 115.471 114.554 0.087 0.000 2.812 42 T HA -0.068 4.282 4.350 -0.001 0.000 0.264 42 T C 1.518 176.331 174.700 0.189 0.000 1.042 42 T CA 1.030 63.206 62.100 0.125 0.000 1.140 42 T CB -0.293 68.631 68.868 0.093 0.000 0.870 42 T HN 0.166 nan 8.240 nan 0.000 0.445 43 N N 1.708 120.516 118.700 0.180 0.000 2.061 43 N HA -0.109 4.630 4.740 -0.001 0.000 0.193 43 N C 2.118 177.786 175.510 0.263 0.000 1.030 43 N CA 1.583 54.800 53.050 0.279 0.000 0.856 43 N CB -0.568 38.033 38.487 0.191 0.000 1.023 43 N HN 0.437 nan 8.380 nan 0.000 0.424 44 A N 0.141 123.050 122.820 0.148 0.000 1.898 44 A HA -0.186 4.134 4.320 -0.001 0.000 0.216 44 A C 2.088 179.719 177.584 0.080 0.000 1.181 44 A CA 1.856 53.939 52.037 0.077 0.000 0.620 44 A CB -0.878 18.142 19.000 0.032 0.000 0.819 44 A HN 0.534 nan 8.150 nan 0.000 0.442 45 H N -0.331 118.778 119.070 0.065 0.000 2.357 45 H HA 0.051 4.606 4.556 -0.002 0.000 0.301 45 H C 1.685 177.085 175.328 0.119 0.000 1.082 45 H CA 1.700 57.817 56.048 0.114 0.000 1.342 45 H CB -0.233 29.615 29.762 0.142 0.000 1.389 45 H HN 0.347 nan 8.280 nan 0.000 0.511 46 L N -0.252 121.058 121.223 0.145 0.000 2.191 46 L HA -0.136 4.204 4.340 -0.001 0.000 0.212 46 L C 2.374 179.215 176.870 -0.049 0.000 1.103 46 L CA 0.856 55.730 54.840 0.057 0.000 0.769 46 L CB -0.268 41.853 42.059 0.104 0.000 0.908 46 L HN 0.333 nan 8.230 nan 0.000 0.438 47 L N -0.719 120.459 121.223 -0.076 0.000 2.131 47 L HA -0.098 4.242 4.340 -0.001 0.000 0.206 47 L C 2.749 179.471 176.870 -0.247 0.000 1.087 47 L CA 1.339 56.075 54.840 -0.174 0.000 0.767 47 L CB -0.268 41.684 42.059 -0.177 0.000 0.917 47 L HN 0.045 nan 8.230 nan 0.000 0.441 48 R N -1.429 118.866 120.500 -0.342 0.000 2.073 48 R HA -0.111 4.228 4.340 -0.001 0.000 0.234 48 R C -0.226 175.641 176.300 -0.720 0.000 1.134 48 R CA 1.208 56.959 56.100 -0.582 0.000 0.952 48 R CB -0.227 29.578 30.300 -0.825 0.000 0.850 48 R HN 0.232 nan 8.270 nan 0.000 0.433 49 Y N -0.274 119.942 120.300 -0.140 0.000 2.341 49 Y HA 0.310 4.860 4.550 -0.000 0.000 0.338 49 Y C -0.489 175.380 175.900 -0.052 0.000 0.965 49 Y CA -1.310 56.725 58.100 -0.109 0.000 1.108 49 Y CB 1.576 39.910 38.460 -0.210 0.000 1.180 49 Y HN -0.123 nan 8.280 nan 0.000 0.458 50 D N 1.155 121.637 120.400 0.138 0.000 2.696 50 D HA 0.206 4.845 4.640 -0.001 0.000 0.251 50 D C -0.038 176.318 176.300 0.093 0.000 1.188 50 D CA -0.154 53.916 54.000 0.116 0.000 0.876 50 D CB 1.945 42.833 40.800 0.147 0.000 1.334 50 D HN 0.560 nan 8.370 nan 0.000 0.540 51 S N 1.576 117.322 115.700 0.078 0.000 2.507 51 S HA -0.052 4.417 4.470 -0.001 0.000 0.235 51 S C 1.677 176.281 174.600 0.007 0.000 0.988 51 S CA 0.369 58.598 58.200 0.049 0.000 0.944 51 S CB 0.534 63.769 63.200 0.059 0.000 0.762 51 S HN 0.448 nan 8.310 nan 0.000 0.526 52 V N 0.013 119.911 119.914 -0.027 0.000 2.911 52 V HA 0.099 4.218 4.120 -0.001 0.000 0.237 52 V C 1.424 177.340 176.094 -0.296 0.000 1.156 52 V CA 0.550 62.738 62.300 -0.186 0.000 1.180 52 V CB -0.258 31.373 31.823 -0.320 0.000 0.932 52 V HN 0.479 nan 8.190 nan 0.000 0.483 53 H N 0.298 119.360 119.070 -0.014 0.000 2.586 53 H HA 0.457 5.013 4.556 -0.001 0.000 0.273 53 H C 1.192 176.435 175.328 -0.142 0.000 0.997 53 H CA 0.979 56.974 56.048 -0.090 0.000 1.177 53 H CB 0.830 30.566 29.762 -0.043 0.000 1.471 53 H HN 0.495 nan 8.280 nan 0.000 0.538 54 G N 1.696 110.509 108.800 0.021 0.000 2.685 54 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.387 54 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.387 54 G C -0.541 174.380 174.900 0.036 0.000 1.324 54 G CA -0.930 44.172 45.100 0.003 0.000 0.878 54 G HN 0.272 nan 8.290 nan 0.000 0.527 55 R N -0.754 119.769 120.500 0.039 0.000 2.570 55 R HA 0.221 4.560 4.340 -0.001 0.000 0.277 55 R C 0.517 176.822 176.300 0.008 0.000 1.039 55 R CA -0.177 55.941 56.100 0.030 0.000 1.065 55 R CB 0.243 30.574 30.300 0.052 0.000 0.964 55 R HN 0.424 nan 8.270 nan 0.000 0.428 56 F N 4.885 124.752 119.950 -0.138 0.000 2.623 56 F HA 0.007 4.533 4.527 -0.002 0.000 0.383 56 F C -1.182 174.570 175.800 -0.080 0.000 1.077 56 F CA -1.258 56.681 58.000 -0.101 0.000 1.268 56 F CB 0.731 39.657 39.000 -0.123 0.000 1.053 56 F HN 0.448 nan 8.300 nan 0.000 0.571 57 P HA -0.028 nan 4.420 nan 0.000 0.233 57 P C -0.680 176.549 177.300 -0.118 0.000 1.167 57 P CA 1.097 64.052 63.100 -0.240 0.000 0.770 57 P CB 0.244 31.758 31.700 -0.310 0.000 0.837 58 K N -0.101 120.286 120.400 -0.021 0.000 2.395 58 K HA 0.265 4.584 4.320 -0.001 0.000 0.247 58 K C -0.114 176.614 176.600 0.212 0.000 0.973 58 K CA -0.903 55.450 56.287 0.110 0.000 0.828 58 K CB 1.782 34.371 32.500 0.150 0.000 1.272 58 K HN -0.071 nan 8.250 nan 0.000 0.439 59 E N 0.957 121.225 120.200 0.113 0.000 2.415 59 E HA 0.068 4.417 4.350 -0.001 0.000 0.262 59 E C -0.961 175.672 176.600 0.055 0.000 1.038 59 E CA -0.037 56.405 56.400 0.071 0.000 0.921 59 E CB 0.741 30.463 29.700 0.037 0.000 0.950 59 E HN 0.114 nan 8.360 nan 0.000 0.438 60 V N 5.015 124.920 119.914 -0.014 0.000 2.349 60 V HA 0.187 4.306 4.120 -0.001 0.000 0.284 60 V C -0.549 175.508 176.094 -0.061 0.000 1.014 60 V CA -0.538 61.710 62.300 -0.087 0.000 0.826 60 V CB 1.394 33.096 31.823 -0.201 0.000 1.009 60 V HN 0.647 nan 8.190 nan 0.000 0.431 61 E N 3.395 123.559 120.200 -0.060 0.000 2.216 61 E HA 0.582 4.931 4.350 -0.001 0.000 0.279 61 E C -1.157 175.412 176.600 -0.052 0.000 0.997 61 E CA -0.601 55.772 56.400 -0.045 0.000 0.817 61 E CB 2.626 32.302 29.700 -0.040 0.000 1.096 61 E HN 0.425 nan 8.360 nan 0.000 0.393 62 V N 1.762 121.655 119.914 -0.034 0.000 2.409 62 V HA 0.567 4.686 4.120 -0.001 0.000 0.291 62 V C -0.390 175.687 176.094 -0.029 0.000 1.020 62 V CA -0.724 61.555 62.300 -0.034 0.000 0.848 62 V CB 1.334 33.145 31.823 -0.020 0.000 0.990 62 V HN 0.742 nan 8.190 nan 0.000 0.430 63 A N 3.818 126.616 122.820 -0.037 0.000 2.466 63 A HA 0.790 5.109 4.320 -0.001 0.000 0.291 63 A C 0.797 178.362 177.584 -0.032 0.000 1.234 63 A CA 0.212 52.231 52.037 -0.030 0.000 0.752 63 A CB 0.667 19.650 19.000 -0.028 0.000 1.153 63 A HN 1.788 nan 8.150 nan 0.000 0.458 64 G N 2.205 110.989 108.800 -0.026 0.000 2.646 64 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.324 64 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.324 64 G C 0.447 175.323 174.900 -0.040 0.000 1.195 64 G CA 1.017 46.101 45.100 -0.027 0.000 0.976 64 G HN 0.650 nan 8.290 nan 0.000 0.546 65 D N 1.691 122.060 120.400 -0.051 0.000 2.395 65 D HA 0.404 5.043 4.640 -0.001 0.000 0.226 65 D C 0.527 176.763 176.300 -0.107 0.000 1.146 65 D CA 0.634 54.586 54.000 -0.080 0.000 0.830 65 D CB 0.202 40.950 40.800 -0.086 0.000 0.958 65 D HN 0.289 nan 8.370 nan 0.000 0.501 66 T N 0.498 115.002 114.554 -0.084 0.000 2.856 66 T HA 0.479 4.828 4.350 -0.001 0.000 0.283 66 T C -0.236 174.407 174.700 -0.095 0.000 1.008 66 T CA -0.580 61.466 62.100 -0.090 0.000 0.997 66 T CB 1.774 70.602 68.868 -0.066 0.000 0.992 66 T HN -0.168 nan 8.240 nan 0.000 0.454 67 I N 2.628 123.128 120.570 -0.116 0.000 2.569 67 I HA 0.483 4.652 4.170 -0.001 0.000 0.296 67 I C -0.475 175.555 176.117 -0.146 0.000 1.028 67 I CA -0.805 60.419 61.300 -0.125 0.000 1.082 67 I CB 2.045 39.954 38.000 -0.152 0.000 1.264 67 I HN 0.590 nan 8.210 nan 0.000 0.429 68 D N 4.747 125.059 120.400 -0.147 0.000 2.620 68 D HA 0.299 4.938 4.640 -0.001 0.000 0.252 68 D C 0.149 176.338 176.300 -0.187 0.000 1.207 68 D CA -0.178 53.707 54.000 -0.191 0.000 0.884 68 D CB 2.366 43.088 40.800 -0.131 0.000 1.262 68 D HN 0.339 nan 8.370 nan 0.000 0.552 69 V N 1.704 121.452 119.914 -0.276 0.000 3.319 69 V HA 0.632 4.751 4.120 -0.001 0.000 0.317 69 V C 0.870 176.928 176.094 -0.060 0.000 1.411 69 V CA 0.865 63.093 62.300 -0.120 0.000 1.112 69 V CB 0.488 32.313 31.823 0.003 0.000 1.031 69 V HN 0.707 nan 8.190 nan 0.000 0.448 70 G N 1.034 109.746 108.800 -0.147 0.000 3.254 70 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.219 70 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.219 70 G C 0.027 174.966 174.900 0.064 0.000 0.964 70 G CA 0.251 45.351 45.100 0.001 0.000 0.823 70 G HN 1.279 nan 8.290 nan 0.000 0.579 71 Y N -0.187 120.131 120.300 0.030 0.000 2.720 71 Y HA 0.562 5.112 4.550 -0.001 0.000 0.264 71 Y C 0.502 176.408 175.900 0.011 0.000 0.989 71 Y CA -1.242 56.869 58.100 0.018 0.000 1.100 71 Y CB 0.201 38.672 38.460 0.017 0.000 1.196 71 Y HN 1.501 nan 8.280 nan 0.000 0.631 72 G N 1.205 109.980 108.800 -0.042 0.000 2.675 72 G HA2 -0.025 3.934 3.960 -0.001 0.000 0.686 72 G HA3 -0.025 3.934 3.960 -0.001 0.000 0.686 72 G C -3.260 171.563 174.900 -0.128 0.000 1.215 72 G CA -0.865 44.224 45.100 -0.018 0.000 0.777 72 G HN 0.245 nan 8.290 nan 0.000 0.638 73 P HA 0.538 nan 4.420 nan 0.000 0.275 73 P C -0.148 177.115 177.300 -0.062 0.000 1.228 73 P CA -0.165 62.885 63.100 -0.084 0.000 0.786 73 P CB 0.866 32.536 31.700 -0.051 0.000 0.927 74 I N 1.735 122.251 120.570 -0.090 0.000 2.389 74 I HA 0.282 4.451 4.170 -0.001 0.000 0.288 74 I C 0.592 176.655 176.117 -0.089 0.000 0.999 74 I CA -1.147 60.115 61.300 -0.063 0.000 1.129 74 I CB 1.632 39.583 38.000 -0.082 0.000 1.288 74 I HN 0.116 nan 8.210 nan 0.000 0.444 75 K N 5.241 125.605 120.400 -0.060 0.000 2.379 75 K HA 0.351 4.671 4.320 -0.001 0.000 0.284 75 K C -1.045 175.396 176.600 -0.265 0.000 1.044 75 K CA 0.048 56.255 56.287 -0.133 0.000 0.974 75 K CB 0.628 33.109 32.500 -0.031 0.000 0.962 75 K HN 0.360 nan 8.250 nan 0.000 0.474 76 V N 5.631 125.318 119.914 -0.378 0.000 2.448 76 V HA 0.354 4.473 4.120 -0.001 0.000 0.295 76 V C -0.542 175.269 176.094 -0.471 0.000 1.025 76 V CA -0.819 61.269 62.300 -0.354 0.000 0.859 76 V CB 1.238 32.928 31.823 -0.221 0.000 0.988 76 V HN 0.854 nan 8.190 nan 0.000 0.431 77 H N 1.930 121.005 119.070 0.009 0.000 2.754 77 H HA 0.865 5.420 4.556 -0.001 0.000 0.352 77 H C -0.037 175.300 175.328 0.014 0.000 1.213 77 H CA -0.511 55.544 56.048 0.011 0.000 1.244 77 H CB 1.872 31.642 29.762 0.012 0.000 1.843 77 H HN 0.769 nan 8.280 nan 0.000 0.587 78 A N 1.352 124.270 122.820 0.164 0.000 3.300 78 A HA 0.458 4.777 4.320 -0.001 0.000 0.300 78 A C -1.426 176.197 177.584 0.065 0.000 1.099 78 A CA -0.396 51.700 52.037 0.098 0.000 0.846 78 A CB -0.167 18.873 19.000 0.067 0.000 1.255 78 A HN 0.332 nan 8.150 nan 0.000 0.519 79 V N 1.976 121.918 119.914 0.046 0.000 2.349 79 V HA 0.290 4.409 4.120 -0.001 0.000 0.284 79 V C 1.408 177.509 176.094 0.012 0.000 1.014 79 V CA -0.493 61.800 62.300 -0.012 0.000 0.826 79 V CB 1.041 32.797 31.823 -0.111 0.000 1.009 79 V HN 0.910 nan 8.190 nan 0.000 0.431 80 R N 3.311 123.828 120.500 0.028 0.000 2.096 80 R HA -0.133 4.206 4.340 -0.001 0.000 0.240 80 R C 1.178 177.520 176.300 0.069 0.000 1.139 80 R CA 1.593 57.734 56.100 0.068 0.000 0.952 80 R CB 0.087 30.421 30.300 0.056 0.000 0.854 80 R HN 0.715 nan 8.270 nan 0.000 0.436 81 N N 0.334 119.020 118.700 -0.023 0.000 2.437 81 N HA 0.082 4.822 4.740 -0.001 0.000 0.243 81 N C -2.025 173.349 175.510 -0.226 0.000 1.041 81 N CA -2.270 50.718 53.050 -0.102 0.000 0.940 81 N CB 1.559 39.984 38.487 -0.103 0.000 1.133 81 N HN -0.023 nan 8.380 nan 0.000 0.506 82 P HA -0.120 nan 4.420 nan 0.000 0.221 82 P C 0.598 177.605 177.300 -0.487 0.000 1.145 82 P CA 0.828 63.638 63.100 -0.483 0.000 0.795 82 P CB 0.241 31.438 31.700 -0.839 0.000 0.775 83 A N 0.446 123.033 122.820 -0.388 0.000 2.119 83 A HA -0.095 4.224 4.320 -0.001 0.000 0.216 83 A C 1.899 179.324 177.584 -0.265 0.000 1.152 83 A CA 0.754 52.614 52.037 -0.295 0.000 0.708 83 A CB -0.760 18.105 19.000 -0.225 0.000 0.805 83 A HN 0.245 nan 8.150 nan 0.000 0.460 84 E N -0.107 119.931 120.200 -0.270 0.000 2.489 84 E HA 0.149 4.498 4.350 -0.001 0.000 0.193 84 E C -0.291 176.097 176.600 -0.352 0.000 1.057 84 E CA -0.363 55.888 56.400 -0.248 0.000 0.866 84 E CB -0.127 29.466 29.700 -0.178 0.000 0.916 84 E HN 0.548 nan 8.360 nan 0.000 0.500 85 L N 3.062 123.956 121.223 -0.549 0.000 2.483 85 L HA 0.050 4.390 4.340 -0.001 0.000 0.275 85 L C -1.586 174.839 176.870 -0.741 0.000 1.220 85 L CA -1.208 53.102 54.840 -0.884 0.000 0.833 85 L CB -0.006 41.078 42.059 -1.625 0.000 1.102 85 L HN -0.085 nan 8.230 nan 0.000 0.490 86 P HA -0.016 nan 4.420 nan 0.000 0.226 86 P C 0.506 177.865 177.300 0.100 0.000 1.758 86 P CA 0.101 63.071 63.100 -0.217 0.000 0.896 86 P CB -0.234 31.397 31.700 -0.115 0.000 1.784 87 W N 0.552 121.824 121.300 -0.046 0.000 2.425 87 W HA -0.067 4.592 4.660 -0.001 0.000 0.277 87 W C 2.308 178.824 176.519 -0.005 0.000 1.231 87 W CA -0.006 57.331 57.345 -0.015 0.000 1.248 87 W CB -0.119 29.345 29.460 0.007 0.000 1.117 87 W HN 0.133 nan 8.180 nan 0.000 0.568 88 K N 1.360 121.895 120.400 0.225 0.000 2.007 88 K HA -0.222 4.097 4.320 -0.001 0.000 0.206 88 K C 1.866 178.531 176.600 0.109 0.000 1.047 88 K CA 1.626 57.991 56.287 0.130 0.000 0.937 88 K CB -0.380 32.166 32.500 0.076 0.000 0.718 88 K HN 0.033 nan 8.250 nan 0.000 0.438 89 E N 0.286 120.546 120.200 0.100 0.000 2.265 89 E HA -0.188 4.161 4.350 -0.001 0.000 0.196 89 E C 0.863 177.527 176.600 0.107 0.000 0.996 89 E CA 1.203 57.654 56.400 0.084 0.000 0.832 89 E CB 0.246 29.986 29.700 0.068 0.000 0.756 89 E HN 0.330 nan 8.360 nan 0.000 0.491 90 E N -0.320 119.974 120.200 0.157 0.000 2.498 90 E HA 0.083 4.432 4.350 -0.001 0.000 0.203 90 E C -0.536 176.119 176.600 0.091 0.000 1.013 90 E CA -0.139 56.350 56.400 0.149 0.000 0.927 90 E CB 0.389 30.232 29.700 0.238 0.000 1.012 90 E HN 0.173 nan 8.360 nan 0.000 0.482 91 N N 0.333 119.083 118.700 0.084 0.000 2.699 91 N HA -0.156 4.583 4.740 -0.001 0.000 0.257 91 N C -1.567 173.934 175.510 -0.015 0.000 1.077 91 N CA 0.048 53.119 53.050 0.036 0.000 0.702 91 N CB -0.499 38.003 38.487 0.024 0.000 0.886 91 N HN -0.106 nan 8.380 nan 0.000 0.549 92 V N 1.344 121.232 119.914 -0.044 0.000 2.348 92 V HA 0.162 4.281 4.120 -0.001 0.000 0.270 92 V C 1.073 177.075 176.094 -0.154 0.000 1.037 92 V CA -0.542 61.647 62.300 -0.185 0.000 0.872 92 V CB 1.493 33.041 31.823 -0.458 0.000 1.002 92 V HN 0.391 nan 8.190 nan 0.000 0.464 93 D N 3.900 124.219 120.400 -0.134 0.000 2.084 93 D HA 0.008 4.647 4.640 -0.001 0.000 0.194 93 D C 0.555 176.778 176.300 -0.128 0.000 0.990 93 D CA 1.754 55.693 54.000 -0.102 0.000 0.826 93 D CB 0.405 41.154 40.800 -0.084 0.000 0.971 93 D HN 0.456 nan 8.370 nan 0.000 0.453 94 I N 0.216 120.679 120.570 -0.180 0.000 2.498 94 I HA 0.399 4.569 4.170 -0.001 0.000 0.290 94 I C -0.601 175.338 176.117 -0.297 0.000 1.032 94 I CA -1.058 60.130 61.300 -0.187 0.000 1.073 94 I CB 2.308 40.229 38.000 -0.133 0.000 1.251 94 I HN -0.199 nan 8.210 nan 0.000 0.426 95 A N 7.588 130.226 122.820 -0.304 0.000 2.276 95 A HA 0.711 5.031 4.320 -0.001 0.000 0.300 95 A C -0.498 176.914 177.584 -0.286 0.000 1.235 95 A CA -0.406 51.377 52.037 -0.424 0.000 0.867 95 A CB 0.272 18.957 19.000 -0.525 0.000 1.137 95 A HN 0.706 nan 8.150 nan 0.000 0.527 96 L N 2.437 123.526 121.223 -0.224 0.000 2.255 96 L HA 0.359 4.699 4.340 -0.001 0.000 0.289 96 L C 0.110 176.955 176.870 -0.043 0.000 1.046 96 L CA -0.557 54.221 54.840 -0.102 0.000 0.816 96 L CB 1.104 43.125 42.059 -0.064 0.000 1.197 96 L HN 0.759 nan 8.230 nan 0.000 0.427 97 E N 2.900 123.108 120.200 0.013 0.000 2.001 97 E HA 0.220 4.569 4.350 -0.001 0.000 0.279 97 E C -0.576 176.136 176.600 0.186 0.000 1.045 97 E CA -0.382 56.104 56.400 0.143 0.000 0.833 97 E CB 0.577 30.415 29.700 0.230 0.000 1.077 97 E HN 0.590 nan 8.360 nan 0.000 0.397 98 C N 3.476 122.896 119.300 0.200 0.000 2.859 98 C HA 0.175 4.635 4.460 -0.001 0.000 0.256 98 C C 1.625 176.714 174.990 0.164 0.000 1.660 98 C CA 0.160 59.284 59.018 0.178 0.000 1.755 98 C CB -1.201 26.641 27.740 0.171 0.000 3.127 98 C HN 0.836 nan 8.230 nan 0.000 0.494 99 T N -2.273 112.384 114.554 0.171 0.000 2.978 99 T HA 0.270 4.619 4.350 -0.001 0.000 0.262 99 T C 1.828 176.539 174.700 0.018 0.000 1.063 99 T CA 1.790 63.947 62.100 0.095 0.000 1.140 99 T CB -0.113 68.789 68.868 0.057 0.000 0.886 99 T HN 1.148 nan 8.240 nan 0.000 0.470 100 G N 1.847 110.658 108.800 0.019 0.000 2.195 100 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.246 100 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.246 100 G C 0.710 175.561 174.900 -0.083 0.000 0.984 100 G CA 0.372 45.463 45.100 -0.015 0.000 0.633 100 G HN 1.102 nan 8.290 nan 0.000 0.525 101 I N -3.606 116.830 120.570 -0.223 0.000 4.154 101 I HA 0.633 4.802 4.170 -0.001 0.000 0.334 101 I C 0.238 176.116 176.117 -0.397 0.000 1.371 101 I CA -0.348 60.718 61.300 -0.391 0.000 1.110 101 I CB 0.354 38.005 38.000 -0.580 0.000 1.085 101 I HN -0.052 nan 8.210 nan 0.000 0.398 102 F N 1.861 121.853 119.950 0.070 0.000 2.688 102 F HA 0.304 4.831 4.527 -0.001 0.000 0.376 102 F C 1.595 177.444 175.800 0.082 0.000 1.428 102 F CA -0.581 57.461 58.000 0.070 0.000 1.156 102 F CB 0.221 39.274 39.000 0.088 0.000 1.141 102 F HN 0.049 nan 8.300 nan 0.000 0.521 103 T N -3.803 110.865 114.554 0.189 0.000 3.051 103 T HA 0.055 4.404 4.350 -0.001 0.000 0.255 103 T C 1.065 175.837 174.700 0.120 0.000 1.085 103 T CA 0.474 62.660 62.100 0.144 0.000 1.109 103 T CB -0.180 68.744 68.868 0.093 0.000 0.921 103 T HN 0.205 nan 8.240 nan 0.000 0.488 104 S N 1.188 116.956 115.700 0.113 0.000 2.564 104 S HA 0.321 4.791 4.470 -0.001 0.000 0.278 104 S C 1.305 175.959 174.600 0.090 0.000 1.333 104 S CA -0.906 57.346 58.200 0.087 0.000 1.048 104 S CB 1.279 64.523 63.200 0.074 0.000 0.900 104 S HN 0.289 nan 8.310 nan 0.000 0.505 105 R N 1.253 121.796 120.500 0.071 0.000 2.134 105 R HA -0.193 4.146 4.340 -0.001 0.000 0.248 105 R C 0.801 177.138 176.300 0.062 0.000 1.143 105 R CA 2.459 58.599 56.100 0.067 0.000 0.957 105 R CB -0.863 29.468 30.300 0.052 0.000 0.867 105 R HN 0.792 nan 8.270 nan 0.000 0.441 106 D N -0.325 120.105 120.400 0.051 0.000 2.264 106 D HA -0.083 4.556 4.640 -0.001 0.000 0.208 106 D C 1.711 178.025 176.300 0.024 0.000 0.966 106 D CA 1.045 55.066 54.000 0.035 0.000 0.864 106 D CB 0.042 40.860 40.800 0.030 0.000 0.933 106 D HN 0.264 nan 8.370 nan 0.000 0.499 107 K N 0.197 120.627 120.400 0.049 0.000 2.128 107 K HA 0.172 4.491 4.320 -0.001 0.000 0.202 107 K C 2.027 178.622 176.600 -0.010 0.000 1.050 107 K CA 0.618 56.922 56.287 0.028 0.000 0.966 107 K CB 0.116 32.709 32.500 0.155 0.000 0.759 107 K HN -0.036 nan 8.250 nan 0.000 0.454 108 A N 1.185 124.061 122.820 0.094 0.000 2.024 108 A HA -0.149 4.171 4.320 -0.001 0.000 0.220 108 A C 2.172 179.831 177.584 0.126 0.000 1.164 108 A CA 1.879 54.012 52.037 0.160 0.000 0.643 108 A CB -0.618 18.491 19.000 0.181 0.000 0.806 108 A HN 0.351 nan 8.150 nan 0.000 0.451 109 A N -0.316 122.536 122.820 0.054 0.000 2.119 109 A HA 0.142 4.461 4.320 -0.001 0.000 0.217 109 A C 1.859 179.443 177.584 0.000 0.000 1.153 109 A CA 0.943 53.009 52.037 0.048 0.000 0.692 109 A CB -0.574 18.446 19.000 0.034 0.000 0.799 109 A HN 0.505 nan 8.150 nan 0.000 0.458 110 L N -0.964 120.193 121.223 -0.110 0.000 2.349 110 L HA -0.185 4.155 4.340 -0.001 0.000 0.220 110 L C 2.249 179.009 176.870 -0.184 0.000 1.130 110 L CA 0.768 55.488 54.840 -0.200 0.000 0.791 110 L CB -0.772 41.082 42.059 -0.342 0.000 0.918 110 L HN 0.447 nan 8.230 nan 0.000 0.444 111 H N -0.119 118.970 119.070 0.032 0.000 2.403 111 H HA 0.001 4.557 4.556 -0.001 0.000 0.298 111 H C 2.389 177.832 175.328 0.191 0.000 1.059 111 H CA 1.066 57.223 56.048 0.180 0.000 1.363 111 H CB 0.146 30.057 29.762 0.247 0.000 1.410 111 H HN 0.346 nan 8.280 nan 0.000 0.528 112 L N 0.503 121.851 121.223 0.208 0.000 2.083 112 L HA -0.162 4.177 4.340 -0.001 0.000 0.209 112 L C 2.549 179.470 176.870 0.085 0.000 1.083 112 L CA 1.186 56.104 54.840 0.130 0.000 0.752 112 L CB -0.274 41.836 42.059 0.085 0.000 0.899 112 L HN 0.281 nan 8.230 nan 0.000 0.433 113 E N 0.194 120.419 120.200 0.040 0.000 2.072 113 E HA -0.196 4.153 4.350 -0.001 0.000 0.191 113 E C 2.168 178.767 176.600 -0.001 0.000 0.985 113 E CA 1.033 57.433 56.400 0.000 0.000 0.801 113 E CB 0.017 29.690 29.700 -0.044 0.000 0.750 113 E HN 0.449 nan 8.360 nan 0.000 0.452 114 A N -0.354 122.463 122.820 -0.006 0.000 2.121 114 A HA 0.063 4.382 4.320 -0.001 0.000 0.218 114 A C 1.717 179.356 177.584 0.091 0.000 1.154 114 A CA 1.394 53.405 52.037 -0.043 0.000 0.679 114 A CB -0.219 18.638 19.000 -0.237 0.000 0.795 114 A HN 0.478 nan 8.150 nan 0.000 0.458 115 G N -3.134 105.774 108.800 0.179 0.000 2.227 115 G HA2 0.262 4.222 3.960 -0.001 0.000 0.168 115 G HA3 0.262 4.222 3.960 -0.001 0.000 0.168 115 G C 0.264 175.294 174.900 0.217 0.000 1.006 115 G CA 0.038 45.252 45.100 0.190 0.000 0.684 115 G HN 1.354 nan 8.290 nan 0.000 0.489 116 A N 0.195 123.179 122.820 0.274 0.000 2.340 116 A HA 0.768 5.087 4.320 -0.001 0.000 0.268 116 A C 1.155 178.780 177.584 0.068 0.000 1.100 116 A CA 0.622 52.724 52.037 0.108 0.000 0.803 116 A CB 0.602 19.626 19.000 0.039 0.000 1.043 116 A HN 0.258 nan 8.150 nan 0.000 0.488 117 K N 0.209 120.616 120.400 0.011 0.000 2.211 117 K HA 0.075 4.394 4.320 -0.001 0.000 0.201 117 K C 0.282 176.891 176.600 0.014 0.000 1.052 117 K CA 0.695 56.990 56.287 0.013 0.000 0.973 117 K CB 0.091 32.589 32.500 -0.003 0.000 0.766 117 K HN 0.558 nan 8.250 nan 0.000 0.466 118 R N 0.350 120.847 120.500 -0.005 0.000 2.867 118 R HA 0.494 4.833 4.340 -0.001 0.000 0.268 118 R C -0.950 175.347 176.300 -0.005 0.000 1.014 118 R CA -0.852 55.251 56.100 0.004 0.000 0.946 118 R CB 1.806 32.103 30.300 -0.005 0.000 1.208 118 R HN -0.215 nan 8.270 nan 0.000 0.477 119 V N 1.948 121.872 119.914 0.018 0.000 2.709 119 V HA 0.575 4.694 4.120 -0.001 0.000 0.308 119 V C -0.154 175.947 176.094 0.011 0.000 1.062 119 V CA -0.761 61.547 62.300 0.014 0.000 0.901 119 V CB 2.334 34.214 31.823 0.094 0.000 1.003 119 V HN 0.553 nan 8.190 nan 0.000 0.425 120 I N 3.948 124.510 120.570 -0.013 0.000 2.439 120 I HA 0.404 4.573 4.170 -0.001 0.000 0.283 120 I C -0.499 175.639 176.117 0.035 0.000 1.023 120 I CA -0.813 60.488 61.300 0.002 0.000 1.100 120 I CB 2.067 40.046 38.000 -0.035 0.000 1.238 120 I HN 0.307 nan 8.210 nan 0.000 0.445 121 V N 4.776 124.734 119.914 0.073 0.000 2.530 121 V HA 0.064 4.183 4.120 -0.001 0.000 0.282 121 V C 1.094 177.275 176.094 0.145 0.000 1.048 121 V CA -0.313 62.058 62.300 0.118 0.000 0.997 121 V CB 1.564 33.462 31.823 0.124 0.000 0.987 121 V HN 0.903 nan 8.190 nan 0.000 0.477 122 S N 3.039 118.853 115.700 0.190 0.000 2.994 122 S HA 0.661 5.131 4.470 -0.001 0.000 0.247 122 S C 0.078 174.871 174.600 0.322 0.000 1.323 122 S CA 0.205 58.603 58.200 0.331 0.000 1.246 122 S CB -0.361 63.042 63.200 0.339 0.000 0.994 122 S HN 1.467 nan 8.310 nan 0.000 0.484 123 A N 0.766 123.736 122.820 0.249 0.000 2.452 123 A HA 0.662 4.981 4.320 -0.001 0.000 0.294 123 A C -3.363 174.287 177.584 0.111 0.000 1.010 123 A CA -1.350 50.764 52.037 0.128 0.000 0.613 123 A CB -0.250 18.791 19.000 0.069 0.000 1.363 123 A HN 0.302 nan 8.150 nan 0.000 0.463 124 P HA 0.420 nan 4.420 nan 0.000 0.267 124 P C -0.522 176.813 177.300 0.058 0.000 1.200 124 P CA 0.558 63.691 63.100 0.055 0.000 0.772 124 P CB 0.788 32.507 31.700 0.031 0.000 0.855 125 A N 1.820 124.671 122.820 0.053 0.000 2.375 125 A HA 0.332 4.651 4.320 -0.001 0.000 0.291 125 A C -0.686 176.925 177.584 0.044 0.000 1.160 125 A CA -0.481 51.590 52.037 0.057 0.000 0.747 125 A CB 0.313 19.352 19.000 0.065 0.000 1.170 125 A HN 0.412 nan 8.150 nan 0.000 0.458 126 D N 2.387 122.814 120.400 0.045 0.000 2.368 126 D HA 0.393 5.032 4.640 -0.001 0.000 0.268 126 D C 1.321 177.643 176.300 0.037 0.000 1.298 126 D CA 2.122 56.144 54.000 0.037 0.000 0.938 126 D CB 0.083 40.906 40.800 0.038 0.000 1.101 126 D HN 1.387 nan 8.370 nan 0.000 0.509 127 G N 2.758 111.576 108.800 0.029 0.000 2.140 127 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.211 127 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.211 127 G C 0.411 175.328 174.900 0.029 0.000 1.013 127 G CA -0.068 45.049 45.100 0.029 0.000 0.705 127 G HN 0.863 nan 8.290 nan 0.000 0.508 128 A N 0.015 122.848 122.820 0.022 0.000 2.511 128 A HA 0.513 4.832 4.320 -0.001 0.000 0.242 128 A C 1.338 178.921 177.584 -0.002 0.000 1.069 128 A CA 0.834 52.879 52.037 0.013 0.000 0.763 128 A CB 0.333 19.335 19.000 0.003 0.000 1.001 128 A HN 0.227 nan 8.150 nan 0.000 0.498 129 D N -0.073 120.329 120.400 0.003 0.000 2.178 129 D HA 0.072 4.711 4.640 -0.001 0.000 0.202 129 D C 0.179 176.391 176.300 -0.147 0.000 0.974 129 D CA 1.461 55.469 54.000 0.013 0.000 0.841 129 D CB -0.131 40.738 40.800 0.115 0.000 0.953 129 D HN 0.349 nan 8.370 nan 0.000 0.478 130 L N -1.162 119.930 121.223 -0.220 0.000 2.653 130 L HA 0.305 4.644 4.340 -0.001 0.000 0.257 130 L C -1.463 175.317 176.870 -0.149 0.000 0.969 130 L CA -0.315 54.348 54.840 -0.294 0.000 0.869 130 L CB 2.444 44.101 42.059 -0.670 0.000 1.439 130 L HN -0.336 nan 8.230 nan 0.000 0.414 131 T N 2.539 117.031 114.554 -0.103 0.000 2.786 131 T HA 0.686 5.035 4.350 -0.001 0.000 0.283 131 T C -0.970 173.706 174.700 -0.039 0.000 0.992 131 T CA -0.421 61.652 62.100 -0.045 0.000 0.954 131 T CB 1.414 70.269 68.868 -0.021 0.000 0.934 131 T HN 0.316 nan 8.240 nan 0.000 0.440 132 V N 4.001 123.904 119.914 -0.018 0.000 2.417 132 V HA 0.405 4.524 4.120 -0.001 0.000 0.291 132 V C -0.130 175.974 176.094 0.017 0.000 1.024 132 V CA -0.803 61.492 62.300 -0.008 0.000 0.861 132 V CB 1.875 33.699 31.823 0.001 0.000 0.985 132 V HN 0.715 nan 8.190 nan 0.000 0.436 133 V N 5.613 125.533 119.914 0.010 0.000 2.318 133 V HA 0.252 4.371 4.120 -0.001 0.000 0.271 133 V C -0.283 175.828 176.094 0.028 0.000 1.030 133 V CA -0.700 61.615 62.300 0.025 0.000 0.844 133 V CB 0.681 32.508 31.823 0.007 0.000 1.015 133 V HN 0.761 nan 8.190 nan 0.000 0.460 134 Y N 4.204 124.466 120.300 -0.063 0.000 2.717 134 Y HA 0.385 4.934 4.550 -0.001 0.000 0.330 134 Y C 1.396 177.270 175.900 -0.043 0.000 1.217 134 Y CA 1.745 59.807 58.100 -0.063 0.000 1.506 134 Y CB 0.737 39.143 38.460 -0.091 0.000 1.268 134 Y HN 0.892 nan 8.280 nan 0.000 0.561 135 G N 2.743 111.211 108.800 -0.554 0.000 2.213 135 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.236 135 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.236 135 G C 0.438 175.225 174.900 -0.188 0.000 0.991 135 G CA 0.382 45.286 45.100 -0.327 0.000 0.629 135 G HN 0.690 nan 8.290 nan 0.000 0.517 136 V N 0.832 120.654 119.914 -0.154 0.000 2.996 136 V HA 0.238 4.358 4.120 -0.001 0.000 0.235 136 V C 1.495 177.530 176.094 -0.098 0.000 1.205 136 V CA 1.797 64.038 62.300 -0.099 0.000 1.225 136 V CB 0.469 32.254 31.823 -0.063 0.000 0.995 136 V HN 0.720 nan 8.190 nan 0.000 0.484 137 N N 0.035 118.673 118.700 -0.102 0.000 2.217 137 N HA 0.009 4.748 4.740 -0.001 0.000 0.239 137 N C 0.576 176.038 175.510 -0.079 0.000 1.330 137 N CA 0.546 53.549 53.050 -0.079 0.000 0.838 137 N CB -1.110 37.345 38.487 -0.055 0.000 1.287 137 N HN 0.607 nan 8.380 nan 0.000 0.498 138 N N 0.605 119.229 118.700 -0.128 0.000 2.520 138 N HA -0.158 4.581 4.740 -0.001 0.000 0.185 138 N C 0.518 175.988 175.510 -0.067 0.000 1.068 138 N CA 1.132 54.123 53.050 -0.099 0.000 0.911 138 N CB -0.110 38.259 38.487 -0.197 0.000 0.961 138 N HN 0.149 nan 8.380 nan 0.000 0.446 139 D N 0.391 120.742 120.400 -0.082 0.000 2.363 139 D HA -0.090 4.550 4.640 -0.001 0.000 0.220 139 D C 1.159 177.453 176.300 -0.010 0.000 0.994 139 D CA 0.531 54.503 54.000 -0.047 0.000 0.890 139 D CB -0.020 40.744 40.800 -0.059 0.000 0.906 139 D HN 0.195 nan 8.370 nan 0.000 0.530 140 K N 0.200 120.600 120.400 0.000 0.000 2.432 140 K HA 0.093 4.412 4.320 -0.001 0.000 0.196 140 K C 0.734 177.411 176.600 0.127 0.000 1.038 140 K CA -0.095 56.218 56.287 0.043 0.000 0.986 140 K CB 0.206 32.721 32.500 0.025 0.000 0.782 140 K HN 0.312 nan 8.250 nan 0.000 0.485 141 L N 2.460 123.753 121.223 0.115 0.000 2.490 141 L HA -0.038 4.302 4.340 -0.001 0.000 0.274 141 L C 1.056 178.016 176.870 0.149 0.000 1.201 141 L CA 0.276 55.256 54.840 0.234 0.000 0.869 141 L CB 0.346 42.494 42.059 0.148 0.000 1.123 141 L HN 0.195 nan 8.230 nan 0.000 0.484 142 T N -0.811 113.777 114.554 0.057 0.000 2.773 142 T HA 0.340 4.690 4.350 -0.001 0.000 0.278 142 T C 0.744 175.344 174.700 -0.167 0.000 1.011 142 T CA -0.975 61.040 62.100 -0.143 0.000 1.014 142 T CB 1.369 70.073 68.868 -0.273 0.000 1.293 142 T HN 0.510 nan 8.240 nan 0.000 0.554 143 K N 0.196 120.514 120.400 -0.137 0.000 2.362 143 K HA -0.061 4.258 4.320 -0.001 0.000 0.200 143 K C 1.152 177.672 176.600 -0.134 0.000 1.046 143 K CA 1.028 57.256 56.287 -0.099 0.000 0.952 143 K CB -0.162 32.296 32.500 -0.069 0.000 0.753 143 K HN 0.527 nan 8.250 nan 0.000 0.466 144 D N 0.541 120.788 120.400 -0.256 0.000 2.097 144 D HA -0.073 4.566 4.640 -0.001 0.000 0.197 144 D C 0.545 176.747 176.300 -0.163 0.000 0.984 144 D CA 0.970 54.823 54.000 -0.246 0.000 0.826 144 D CB -0.183 40.425 40.800 -0.319 0.000 0.973 144 D HN 0.237 nan 8.370 nan 0.000 0.460 145 H N 0.735 119.808 119.070 0.005 0.000 2.975 145 H HA 0.095 4.650 4.556 -0.001 0.000 0.303 145 H C 1.270 176.604 175.328 0.009 0.000 1.023 145 H CA 0.219 56.272 56.048 0.008 0.000 1.473 145 H CB 0.967 30.734 29.762 0.008 0.000 1.498 145 H HN 0.082 nan 8.280 nan 0.000 0.549 146 L N 2.476 123.777 121.223 0.131 0.000 2.500 146 L HA 0.133 4.472 4.340 -0.001 0.000 0.219 146 L C 0.179 177.093 176.870 0.075 0.000 1.057 146 L CA 0.357 55.245 54.840 0.080 0.000 0.854 146 L CB 0.748 42.842 42.059 0.058 0.000 1.078 146 L HN 0.211 nan 8.230 nan 0.000 0.480 147 V N 2.366 122.328 119.914 0.080 0.000 2.419 147 V HA 0.402 4.521 4.120 -0.001 0.000 0.287 147 V C -0.305 175.819 176.094 0.050 0.000 1.017 147 V CA -0.590 61.750 62.300 0.067 0.000 0.844 147 V CB 1.559 33.425 31.823 0.072 0.000 1.011 147 V HN 0.144 nan 8.190 nan 0.000 0.429 148 I N 1.362 121.952 120.570 0.034 0.000 3.170 148 I HA 0.952 5.121 4.170 -0.001 0.000 0.312 148 I C -0.173 175.955 176.117 0.018 0.000 1.085 148 I CA -0.704 60.596 61.300 0.000 0.000 0.999 148 I CB 2.471 40.452 38.000 -0.032 0.000 1.233 148 I HN 0.474 nan 8.210 nan 0.000 0.467 149 S N 0.860 116.566 115.700 0.010 0.000 2.513 149 S HA 0.346 4.815 4.470 -0.001 0.000 0.299 149 S C -0.071 174.553 174.600 0.039 0.000 1.087 149 S CA -0.800 57.425 58.200 0.042 0.000 1.012 149 S CB 1.407 64.638 63.200 0.052 0.000 1.044 149 S HN 0.837 nan 8.310 nan 0.000 0.485 150 N N 2.325 121.068 118.700 0.072 0.000 2.370 150 N HA 0.253 4.992 4.740 -0.001 0.000 0.198 150 N C 0.677 176.281 175.510 0.157 0.000 1.156 150 N CA 0.566 53.637 53.050 0.035 0.000 0.839 150 N CB -0.191 38.228 38.487 -0.114 0.000 0.989 150 N HN 0.964 nan 8.380 nan 0.000 0.468 151 A N 0.274 123.196 122.820 0.171 0.000 6.366 151 A HA -0.219 4.100 4.320 -0.001 0.000 0.248 151 A C 0.169 177.920 177.584 0.278 0.000 2.181 151 A CA 0.562 52.706 52.037 0.179 0.000 0.702 151 A CB -1.775 17.303 19.000 0.130 0.000 1.003 151 A HN 0.550 nan 8.150 nan 0.000 0.367 152 S N -1.349 114.443 115.700 0.152 0.000 2.690 152 S HA 0.514 4.984 4.470 -0.001 0.000 0.291 152 S C 1.481 176.108 174.600 0.045 0.000 1.138 152 S CA 0.156 58.364 58.200 0.012 0.000 1.013 152 S CB 0.951 64.137 63.200 -0.024 0.000 1.053 152 S HN 2.415 nan 8.310 nan 0.000 0.539 153 C N 0.304 119.514 119.300 -0.150 0.000 2.413 153 C HA -0.058 4.401 4.460 -0.001 0.000 0.277 153 C C 2.465 177.462 174.990 0.012 0.000 1.265 153 C CA 1.293 60.368 59.018 0.095 0.000 1.752 153 C CB -2.345 25.515 27.740 0.201 0.000 1.998 153 C HN 0.911 nan 8.230 nan 0.000 0.489 154 T N 1.348 115.902 114.554 0.001 0.000 2.737 154 T HA -0.122 4.228 4.350 -0.001 0.000 0.265 154 T C 1.835 176.407 174.700 -0.214 0.000 1.038 154 T CA 2.314 64.284 62.100 -0.217 0.000 1.144 154 T CB -0.813 68.067 68.868 0.021 0.000 0.866 154 T HN 0.699 nan 8.240 nan 0.000 0.434 155 T N 2.228 116.733 114.554 -0.081 0.000 2.833 155 T HA -0.091 4.259 4.350 -0.001 0.000 0.269 155 T C 1.865 176.533 174.700 -0.053 0.000 1.054 155 T CA 1.257 63.322 62.100 -0.057 0.000 1.135 155 T CB -0.445 68.418 68.868 -0.008 0.000 0.869 155 T HN 0.400 nan 8.240 nan 0.000 0.466 156 N N -0.235 118.456 118.700 -0.014 0.000 2.457 156 N HA 0.010 4.750 4.740 -0.001 0.000 0.180 156 N C 1.866 177.346 175.510 -0.050 0.000 1.050 156 N CA 0.436 53.500 53.050 0.023 0.000 0.906 156 N CB -0.170 38.403 38.487 0.144 0.000 0.968 156 N HN 0.424 nan 8.380 nan 0.000 0.445 157 C N -0.667 118.506 119.300 -0.211 0.000 2.519 157 C HA 0.256 4.716 4.460 -0.001 0.000 0.281 157 C C 2.300 177.193 174.990 -0.161 0.000 1.331 157 C CA -0.121 58.740 59.018 -0.262 0.000 1.725 157 C CB -0.976 26.315 27.740 -0.748 0.000 2.079 157 C HN 0.445 nan 8.230 nan 0.000 0.496 158 L N 2.147 123.264 121.223 -0.177 0.000 2.095 158 L HA 0.246 4.585 4.340 -0.001 0.000 0.204 158 L C 2.620 179.444 176.870 -0.076 0.000 1.080 158 L CA 2.404 57.177 54.840 -0.111 0.000 0.759 158 L CB -0.923 41.063 42.059 -0.121 0.000 0.914 158 L HN 0.339 nan 8.230 nan 0.000 0.439 159 A N 0.329 123.107 122.820 -0.071 0.000 1.883 159 A HA -0.104 4.216 4.320 -0.001 0.000 0.217 159 A C 0.105 177.658 177.584 -0.051 0.000 1.186 159 A CA 2.016 54.017 52.037 -0.059 0.000 0.624 159 A CB -2.081 16.891 19.000 -0.046 0.000 0.822 159 A HN 0.442 nan 8.150 nan 0.000 0.444 160 P HA -0.085 nan 4.420 nan 0.000 0.217 160 P C 1.570 178.851 177.300 -0.030 0.000 1.150 160 P CA 1.193 64.279 63.100 -0.023 0.000 0.832 160 P CB -0.088 31.618 31.700 0.009 0.000 0.787 161 V N -0.078 119.829 119.914 -0.012 0.000 2.427 161 V HA -0.189 3.930 4.120 -0.001 0.000 0.248 161 V C 2.401 178.459 176.094 -0.061 0.000 1.051 161 V CA 2.116 64.415 62.300 -0.002 0.000 1.048 161 V CB -1.639 30.248 31.823 0.106 0.000 0.666 161 V HN 0.092 nan 8.190 nan 0.000 0.456 162 A N -0.995 121.770 122.820 -0.090 0.000 1.929 162 A HA -0.227 4.092 4.320 -0.001 0.000 0.216 162 A C 2.240 179.737 177.584 -0.145 0.000 1.176 162 A CA 1.675 53.617 52.037 -0.159 0.000 0.628 162 A CB -0.419 18.491 19.000 -0.150 0.000 0.816 162 A HN 0.549 nan 8.150 nan 0.000 0.444 163 Q N 0.133 119.872 119.800 -0.103 0.000 2.020 163 Q HA -0.146 4.193 4.340 -0.001 0.000 0.202 163 Q C 2.192 178.139 176.000 -0.089 0.000 0.982 163 Q CA 2.442 58.191 55.803 -0.089 0.000 0.838 163 Q CB -0.321 28.374 28.738 -0.071 0.000 0.899 163 Q HN 0.659 nan 8.270 nan 0.000 0.423 164 V N -0.536 119.325 119.914 -0.088 0.000 2.343 164 V HA -0.215 3.904 4.120 -0.001 0.000 0.247 164 V C 2.123 178.163 176.094 -0.090 0.000 1.051 164 V CA 1.590 63.836 62.300 -0.089 0.000 1.036 164 V CB -0.584 31.179 31.823 -0.101 0.000 0.654 164 V HN 0.359 nan 8.190 nan 0.000 0.451 165 L N 0.700 121.861 121.223 -0.104 0.000 2.156 165 L HA -0.050 4.290 4.340 -0.001 0.000 0.208 165 L C 2.635 179.450 176.870 -0.093 0.000 1.095 165 L CA 2.083 56.872 54.840 -0.084 0.000 0.770 165 L CB -0.813 41.197 42.059 -0.081 0.000 0.914 165 L HN 0.522 nan 8.230 nan 0.000 0.439 166 N N 0.144 118.763 118.700 -0.135 0.000 2.142 166 N HA -0.198 4.541 4.740 -0.001 0.000 0.186 166 N C 1.449 176.920 175.510 -0.065 0.000 1.023 166 N CA 1.336 54.319 53.050 -0.111 0.000 0.852 166 N CB 0.077 38.484 38.487 -0.134 0.000 0.998 166 N HN 0.121 nan 8.380 nan 0.000 0.424 167 D N -1.064 119.298 120.400 -0.063 0.000 2.182 167 D HA -0.099 4.541 4.640 -0.001 0.000 0.201 167 D C 1.568 177.847 176.300 -0.036 0.000 0.986 167 D CA 1.190 55.162 54.000 -0.047 0.000 0.847 167 D CB -0.472 40.299 40.800 -0.049 0.000 0.942 167 D HN 0.326 nan 8.370 nan 0.000 0.467 168 T N -0.426 114.107 114.554 -0.035 0.000 2.814 168 T HA 0.141 4.490 4.350 -0.001 0.000 0.254 168 T C 1.993 176.691 174.700 -0.003 0.000 1.037 168 T CA 0.528 62.615 62.100 -0.022 0.000 1.143 168 T CB 0.333 69.185 68.868 -0.027 0.000 0.866 168 T HN 0.071 nan 8.240 nan 0.000 0.431 169 I N -0.811 119.767 120.570 0.013 0.000 4.624 169 I HA 0.371 4.540 4.170 -0.001 0.000 0.327 169 I C 0.691 176.840 176.117 0.053 0.000 1.295 169 I CA 0.003 61.329 61.300 0.044 0.000 1.267 169 I CB 1.028 39.079 38.000 0.085 0.000 1.249 169 I HN 0.391 nan 8.210 nan 0.000 0.440 170 G N 2.587 111.403 108.800 0.028 0.000 3.039 170 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.686 170 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.686 170 G C -0.786 174.133 174.900 0.032 0.000 1.066 170 G CA -0.854 44.256 45.100 0.017 0.000 0.774 170 G HN 0.105 nan 8.290 nan 0.000 0.591 171 I N 1.858 122.403 120.570 -0.042 0.000 2.355 171 I HA 0.319 4.488 4.170 -0.001 0.000 0.288 171 I C 1.189 177.316 176.117 0.015 0.000 0.999 171 I CA -0.706 60.565 61.300 -0.050 0.000 1.163 171 I CB 1.735 39.563 38.000 -0.285 0.000 1.316 171 I HN 0.730 nan 8.210 nan 0.000 0.454 172 E N 5.055 125.306 120.200 0.086 0.000 2.076 172 E HA 0.077 4.426 4.350 -0.001 0.000 0.190 172 E C 0.087 176.723 176.600 0.060 0.000 0.979 172 E CA 1.299 57.738 56.400 0.065 0.000 0.807 172 E CB 0.452 30.198 29.700 0.077 0.000 0.761 172 E HN 0.458 nan 8.360 nan 0.000 0.454 173 K N -1.511 118.946 120.400 0.095 0.000 2.609 173 K HA 0.469 4.788 4.320 -0.001 0.000 0.261 173 K C -1.532 175.162 176.600 0.158 0.000 0.945 173 K CA 0.041 56.386 56.287 0.097 0.000 0.898 173 K CB 1.270 33.824 32.500 0.090 0.000 1.349 173 K HN 0.160 nan 8.250 nan 0.000 0.420 174 G N 2.211 111.096 108.800 0.142 0.000 2.718 174 G HA2 0.663 4.622 3.960 -0.001 0.000 0.295 174 G HA3 0.663 4.622 3.960 -0.001 0.000 0.295 174 G C -2.299 172.717 174.900 0.193 0.000 1.421 174 G CA -0.630 44.590 45.100 0.200 0.000 0.902 174 G HN 0.335 nan 8.290 nan 0.000 0.501 175 F N 1.796 121.791 119.950 0.074 0.000 2.529 175 F HA 0.759 5.285 4.527 -0.002 0.000 0.320 175 F C -0.091 175.730 175.800 0.035 0.000 1.118 175 F CA -1.117 56.906 58.000 0.039 0.000 0.915 175 F CB 2.287 41.301 39.000 0.024 0.000 1.161 175 F HN 0.447 nan 8.300 nan 0.000 0.445 176 M N 5.590 124.854 119.600 -0.561 0.000 2.311 176 M HA 0.476 4.955 4.480 -0.001 0.000 0.325 176 M C -1.559 174.537 176.300 -0.339 0.000 1.061 176 M CA -0.108 55.011 55.300 -0.302 0.000 0.957 176 M CB 1.663 34.105 32.600 -0.263 0.000 1.646 176 M HN 0.641 nan 8.290 nan 0.000 0.434 177 T N 2.753 117.284 114.554 -0.038 0.000 2.809 177 T HA 0.286 4.635 4.350 -0.001 0.000 0.284 177 T C -0.497 174.200 174.700 -0.004 0.000 0.992 177 T CA -0.334 61.776 62.100 0.017 0.000 0.957 177 T CB 1.324 70.261 68.868 0.115 0.000 0.942 177 T HN 0.704 nan 8.240 nan 0.000 0.439 178 T N 4.079 118.638 114.554 0.008 0.000 2.744 178 T HA 0.541 4.890 4.350 -0.001 0.000 0.291 178 T C 0.010 174.756 174.700 0.075 0.000 0.957 178 T CA -0.640 61.500 62.100 0.066 0.000 1.002 178 T CB -0.183 68.784 68.868 0.164 0.000 0.919 178 T HN 0.453 nan 8.240 nan 0.000 0.468 179 I N 6.460 127.053 120.570 0.037 0.000 2.291 179 I HA 0.278 4.447 4.170 -0.001 0.000 0.292 179 I C 0.558 176.698 176.117 0.039 0.000 1.064 179 I CA -0.623 60.698 61.300 0.034 0.000 1.269 179 I CB 0.312 38.308 38.000 -0.007 0.000 1.418 179 I HN 0.535 nan 8.210 nan 0.000 0.485 180 H N 4.872 123.933 119.070 -0.015 0.000 2.492 180 H HA 0.404 4.959 4.556 -0.001 0.000 0.345 180 H C -0.394 174.909 175.328 -0.042 0.000 1.136 180 H CA -0.416 55.606 56.048 -0.044 0.000 1.202 180 H CB 2.053 31.809 29.762 -0.011 0.000 1.524 180 H HN 0.438 nan 8.280 nan 0.000 0.506 181 S N 2.794 118.431 115.700 -0.106 0.000 2.579 181 S HA 0.041 4.511 4.470 -0.001 0.000 0.275 181 S C -0.367 174.300 174.600 0.111 0.000 1.345 181 S CA -0.398 57.751 58.200 -0.084 0.000 1.031 181 S CB -0.012 63.043 63.200 -0.241 0.000 0.892 181 S HN 0.445 nan 8.310 nan 0.000 0.529 182 Y N 0.700 121.068 120.300 0.114 0.000 2.335 182 Y HA 0.580 5.129 4.550 -0.001 0.000 0.348 182 Y C 0.711 176.673 175.900 0.103 0.000 1.280 182 Y CA -0.590 57.568 58.100 0.098 0.000 1.504 182 Y CB -0.232 38.264 38.460 0.061 0.000 1.366 182 Y HN 0.423 nan 8.280 nan 0.000 0.621 183 T N -0.459 114.309 114.554 0.356 0.000 2.864 183 T HA 0.457 4.807 4.350 -0.001 0.000 0.299 183 T C 0.925 175.739 174.700 0.190 0.000 1.166 183 T CA -0.284 61.950 62.100 0.223 0.000 1.007 183 T CB 1.158 70.100 68.868 0.124 0.000 1.219 183 T HN 0.971 nan 8.240 nan 0.000 0.506 184 G N 0.803 109.689 108.800 0.143 0.000 2.625 184 G HA2 -0.062 3.898 3.960 -0.001 0.000 0.214 184 G HA3 -0.062 3.898 3.960 -0.001 0.000 0.214 184 G C 0.897 175.851 174.900 0.090 0.000 1.132 184 G CA 0.869 46.036 45.100 0.112 0.000 0.782 184 G HN 0.843 nan 8.290 nan 0.000 0.538 185 D N -0.316 120.140 120.400 0.094 0.000 2.336 185 D HA 0.039 4.678 4.640 -0.001 0.000 0.228 185 D C 0.430 176.825 176.300 0.160 0.000 1.120 185 D CA -0.028 54.037 54.000 0.108 0.000 0.839 185 D CB 0.125 40.985 40.800 0.101 0.000 0.932 185 D HN 0.290 nan 8.370 nan 0.000 0.509 186 Q N 0.925 120.793 119.800 0.113 0.000 2.348 186 Q HA 0.485 4.825 4.340 -0.001 0.000 0.271 186 Q C -2.503 173.527 176.000 0.050 0.000 1.067 186 Q CA -1.906 53.947 55.803 0.083 0.000 0.839 186 Q CB 2.455 31.220 28.738 0.044 0.000 1.354 186 Q HN 0.101 nan 8.270 nan 0.000 0.447 187 P HA 0.082 nan 4.420 nan 0.000 0.287 187 P C 0.196 177.467 177.300 -0.048 0.000 1.270 187 P CA -0.383 62.725 63.100 0.013 0.000 0.844 187 P CB 1.324 33.049 31.700 0.041 0.000 1.068 188 T N -0.768 113.753 114.554 -0.055 0.000 2.867 188 T HA 0.016 4.365 4.350 -0.001 0.000 0.268 188 T C 0.832 175.494 174.700 -0.062 0.000 1.057 188 T CA 0.930 62.978 62.100 -0.087 0.000 1.136 188 T CB -0.218 68.612 68.868 -0.063 0.000 0.874 188 T HN 0.159 nan 8.240 nan 0.000 0.466 189 L N 0.785 121.989 121.223 -0.032 0.000 2.376 189 L HA 0.517 4.857 4.340 -0.001 0.000 0.258 189 L C -1.103 175.763 176.870 -0.007 0.000 1.013 189 L CA -1.309 53.519 54.840 -0.020 0.000 0.822 189 L CB 1.842 43.892 42.059 -0.014 0.000 1.388 189 L HN -0.020 nan 8.230 nan 0.000 0.413 190 D N 1.078 121.475 120.400 -0.004 0.000 2.502 190 D HA 0.329 4.968 4.640 -0.001 0.000 0.249 190 D C 0.023 176.330 176.300 0.012 0.000 1.188 190 D CA 0.890 54.891 54.000 0.003 0.000 0.890 190 D CB 0.420 41.220 40.800 -0.000 0.000 1.140 190 D HN 0.441 nan 8.370 nan 0.000 0.505 191 T N 1.749 116.318 114.554 0.026 0.000 2.885 191 T HA 0.293 4.642 4.350 -0.001 0.000 0.322 191 T C -0.606 174.133 174.700 0.065 0.000 1.387 191 T CA -0.873 61.249 62.100 0.037 0.000 1.041 191 T CB 0.946 69.834 68.868 0.033 0.000 1.287 191 T HN 0.283 nan 8.240 nan 0.000 0.491 192 M N 4.691 124.320 119.600 0.048 0.000 2.256 192 M HA 0.126 4.605 4.480 -0.001 0.000 0.392 192 M C -0.709 175.652 176.300 0.102 0.000 1.406 192 M CA 0.987 56.319 55.300 0.054 0.000 0.861 192 M CB -0.597 32.016 32.600 0.022 0.000 1.977 192 M HN 0.679 nan 8.290 nan 0.000 0.492 193 H N 4.099 123.166 119.070 -0.005 0.000 3.042 193 H HA 0.262 4.818 4.556 -0.001 0.000 0.346 193 H C -0.244 175.084 175.328 -0.002 0.000 1.294 193 H CA -0.085 55.963 56.048 -0.000 0.000 1.141 193 H CB 1.225 30.990 29.762 0.005 0.000 1.872 193 H HN 0.852 nan 8.280 nan 0.000 0.541 194 K N 1.108 121.611 120.400 0.170 0.000 2.211 194 K HA -0.041 4.278 4.320 -0.001 0.000 0.203 194 K C 0.148 176.885 176.600 0.228 0.000 1.050 194 K CA 1.088 57.469 56.287 0.156 0.000 0.945 194 K CB 0.461 32.992 32.500 0.052 0.000 0.732 194 K HN 0.315 nan 8.250 nan 0.000 0.451 195 D N 0.745 121.393 120.400 0.415 0.000 2.303 195 D HA 0.066 4.706 4.640 -0.001 0.000 0.236 195 D C 0.575 176.849 176.300 -0.043 0.000 1.068 195 D CA -0.469 53.599 54.000 0.113 0.000 0.830 195 D CB 1.521 42.367 40.800 0.076 0.000 1.109 195 D HN -0.067 nan 8.370 nan 0.000 0.496 196 L N 4.316 125.492 121.223 -0.078 0.000 2.275 196 L HA -0.120 4.219 4.340 -0.001 0.000 0.215 196 L C 1.546 178.308 176.870 -0.181 0.000 1.119 196 L CA 1.245 55.996 54.840 -0.149 0.000 0.790 196 L CB -1.074 40.858 42.059 -0.212 0.000 0.919 196 L HN 0.578 nan 8.230 nan 0.000 0.443 197 Y N -0.307 119.943 120.300 -0.083 0.000 2.153 197 Y HA -0.106 4.443 4.550 -0.002 0.000 0.289 197 Y C 2.495 178.308 175.900 -0.144 0.000 1.127 197 Y CA 1.033 59.083 58.100 -0.083 0.000 1.131 197 Y CB -0.383 38.043 38.460 -0.058 0.000 0.995 197 Y HN 0.017 nan 8.280 nan 0.000 0.505 198 R N -0.011 120.431 120.500 -0.098 0.000 2.339 198 R HA 0.048 4.387 4.340 -0.001 0.000 0.199 198 R C 1.996 178.029 176.300 -0.444 0.000 1.018 198 R CA 0.539 56.447 56.100 -0.321 0.000 1.036 198 R CB -0.242 29.788 30.300 -0.449 0.000 0.899 198 R HN 0.266 nan 8.270 nan 0.000 0.473 199 A N 0.759 123.410 122.820 -0.280 0.000 2.119 199 A HA -0.005 4.314 4.320 -0.001 0.000 0.217 199 A C 0.586 178.151 177.584 -0.031 0.000 1.153 199 A CA 0.622 52.607 52.037 -0.088 0.000 0.692 199 A CB 0.109 19.098 19.000 -0.018 0.000 0.799 199 A HN 0.004 nan 8.150 nan 0.000 0.458 200 R N -0.174 120.304 120.500 -0.037 0.000 2.457 200 R HA 0.528 4.868 4.340 -0.001 0.000 0.284 200 R C 0.199 176.490 176.300 -0.015 0.000 1.024 200 R CA -0.023 56.071 56.100 -0.011 0.000 1.025 200 R CB 0.096 30.402 30.300 0.010 0.000 1.063 200 R HN 0.201 nan 8.270 nan 0.000 0.493 201 A N 1.706 124.516 122.820 -0.016 0.000 2.573 201 A HA 0.160 4.479 4.320 -0.001 0.000 0.250 201 A C 1.329 178.884 177.584 -0.049 0.000 1.049 201 A CA 0.801 52.817 52.037 -0.035 0.000 0.767 201 A CB -0.106 18.878 19.000 -0.027 0.000 0.965 201 A HN 0.855 nan 8.150 nan 0.000 0.514 202 A N 3.081 125.837 122.820 -0.106 0.000 1.929 202 A HA 0.269 4.588 4.320 -0.001 0.000 0.216 202 A C 1.968 179.478 177.584 -0.124 0.000 1.176 202 A CA 1.637 53.593 52.037 -0.136 0.000 0.628 202 A CB -0.323 18.511 19.000 -0.277 0.000 0.816 202 A HN 1.786 nan 8.150 nan 0.000 0.444 203 A N -1.174 121.535 122.820 -0.184 0.000 2.370 203 A HA 0.560 4.880 4.320 -0.001 0.000 0.238 203 A C 1.371 178.967 177.584 0.019 0.000 1.289 203 A CA 0.012 52.018 52.037 -0.052 0.000 0.885 203 A CB -0.275 18.668 19.000 -0.095 0.000 0.961 203 A HN 0.409 nan 8.150 nan 0.000 0.499 204 L N -1.570 119.658 121.223 0.008 0.000 2.717 204 L HA 0.241 4.581 4.340 -0.001 0.000 0.239 204 L C 0.182 177.071 176.870 0.031 0.000 1.086 204 L CA 0.295 55.145 54.840 0.017 0.000 0.897 204 L CB 0.509 42.569 42.059 0.002 0.000 1.214 204 L HN 0.229 nan 8.230 nan 0.000 0.508 205 S N -0.333 115.391 115.700 0.041 0.000 2.627 205 S HA 0.570 5.039 4.470 -0.001 0.000 0.283 205 S C -0.472 174.163 174.600 0.057 0.000 1.127 205 S CA -0.648 57.578 58.200 0.045 0.000 0.863 205 S CB 2.352 65.577 63.200 0.041 0.000 1.121 205 S HN -0.015 nan 8.310 nan 0.000 0.479 206 M N 2.243 121.872 119.600 0.049 0.000 2.162 206 M HA 0.411 4.890 4.480 -0.001 0.000 0.356 206 M C -0.895 175.428 176.300 0.037 0.000 1.303 206 M CA 0.461 55.788 55.300 0.045 0.000 1.116 206 M CB -0.159 32.462 32.600 0.035 0.000 1.632 206 M HN 0.394 nan 8.290 nan 0.000 0.469 207 I N 5.307 125.894 120.570 0.028 0.000 2.420 207 I HA 0.349 4.519 4.170 -0.001 0.000 0.282 207 I C -2.289 173.779 176.117 -0.082 0.000 1.019 207 I CA -2.227 59.079 61.300 0.011 0.000 1.130 207 I CB 1.630 39.653 38.000 0.039 0.000 1.262 207 I HN 0.306 nan 8.210 nan 0.000 0.454 208 P HA 0.041 nan 4.420 nan 0.000 0.262 208 P C -0.277 176.672 177.300 -0.586 0.000 1.182 208 P CA 0.488 63.346 63.100 -0.404 0.000 0.761 208 P CB 0.718 32.071 31.700 -0.577 0.000 0.795 209 T N 1.604 115.955 114.554 -0.338 0.000 2.792 209 T HA 0.442 4.791 4.350 -0.001 0.000 0.303 209 T C -0.583 174.041 174.700 -0.127 0.000 1.310 209 T CA -0.419 61.546 62.100 -0.226 0.000 1.007 209 T CB 0.855 69.654 68.868 -0.114 0.000 1.335 209 T HN 0.082 nan 8.240 nan 0.000 0.504 210 S N 0.819 116.481 115.700 -0.063 0.000 2.652 210 S HA 0.778 5.247 4.470 -0.001 0.000 0.270 210 S C -0.603 173.973 174.600 -0.039 0.000 1.243 210 S CA -0.380 57.801 58.200 -0.031 0.000 0.999 210 S CB 1.379 64.583 63.200 0.007 0.000 0.973 210 S HN 0.835 nan 8.310 nan 0.000 0.544 211 T N 0.080 114.612 114.554 -0.037 0.000 3.579 211 T HA 0.431 4.780 4.350 -0.001 0.000 0.360 211 T C 0.526 175.199 174.700 -0.045 0.000 1.285 211 T CA -0.186 61.888 62.100 -0.044 0.000 1.127 211 T CB 0.546 69.383 68.868 -0.052 0.000 1.244 211 T HN 0.618 nan 8.240 nan 0.000 0.476 212 G N 1.828 110.608 108.800 -0.034 0.000 2.985 212 G HA2 0.354 4.313 3.960 -0.001 0.000 0.209 212 G HA3 0.354 4.313 3.960 -0.001 0.000 0.209 212 G C 1.668 176.541 174.900 -0.045 0.000 1.165 212 G CA 0.763 45.844 45.100 -0.033 0.000 0.776 212 G HN 1.097 nan 8.290 nan 0.000 0.541 213 A N 1.362 124.150 122.820 -0.053 0.000 1.940 213 A HA -0.028 4.292 4.320 -0.001 0.000 0.221 213 A C 2.763 180.300 177.584 -0.078 0.000 1.190 213 A CA 2.621 54.622 52.037 -0.060 0.000 0.647 213 A CB -0.763 18.198 19.000 -0.066 0.000 0.821 213 A HN 0.783 nan 8.150 nan 0.000 0.457 214 A N -1.006 121.751 122.820 -0.105 0.000 1.872 214 A HA -0.087 4.232 4.320 -0.001 0.000 0.214 214 A C 2.125 179.659 177.584 -0.083 0.000 1.187 214 A CA 1.703 53.669 52.037 -0.119 0.000 0.614 214 A CB -0.421 18.469 19.000 -0.184 0.000 0.826 214 A HN 0.524 nan 8.150 nan 0.000 0.442 215 K N -0.278 120.083 120.400 -0.065 0.000 2.103 215 K HA -0.087 4.232 4.320 -0.001 0.000 0.207 215 K C 2.175 178.753 176.600 -0.036 0.000 1.048 215 K CA 1.072 57.334 56.287 -0.041 0.000 0.930 215 K CB -0.295 32.190 32.500 -0.026 0.000 0.716 215 K HN 0.445 nan 8.250 nan 0.000 0.444 216 A N 0.700 123.498 122.820 -0.037 0.000 2.019 216 A HA -0.110 4.210 4.320 -0.001 0.000 0.219 216 A C 2.222 179.786 177.584 -0.033 0.000 1.164 216 A CA 1.198 53.218 52.037 -0.028 0.000 0.644 216 A CB -0.401 18.586 19.000 -0.022 0.000 0.805 216 A HN 0.095 nan 8.150 nan 0.000 0.449 217 V N -0.263 119.624 119.914 -0.047 0.000 2.548 217 V HA -0.122 3.997 4.120 -0.001 0.000 0.249 217 V C 2.562 178.627 176.094 -0.048 0.000 1.055 217 V CA 1.657 63.926 62.300 -0.052 0.000 1.065 217 V CB -0.960 30.822 31.823 -0.070 0.000 0.681 217 V HN 0.617 nan 8.190 nan 0.000 0.462 218 G N -0.888 107.885 108.800 -0.045 0.000 2.653 218 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.212 218 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.212 218 G C 1.214 176.096 174.900 -0.029 0.000 1.138 218 G CA 0.806 45.884 45.100 -0.037 0.000 0.782 218 G HN 0.462 nan 8.290 nan 0.000 0.535 219 L N -0.327 120.878 121.223 -0.029 0.000 2.694 219 L HA 0.334 4.673 4.340 -0.001 0.000 0.228 219 L C 2.374 179.228 176.870 -0.028 0.000 1.048 219 L CA 0.803 55.628 54.840 -0.024 0.000 0.887 219 L CB 0.117 42.165 42.059 -0.020 0.000 1.265 219 L HN -0.003 nan 8.230 nan 0.000 0.492 220 V N -0.244 119.651 119.914 -0.031 0.000 2.809 220 V HA 0.123 4.242 4.120 -0.001 0.000 0.256 220 V C 0.474 176.545 176.094 -0.039 0.000 1.080 220 V CA 0.921 63.200 62.300 -0.035 0.000 1.102 220 V CB -0.145 31.659 31.823 -0.032 0.000 0.705 220 V HN 0.188 nan 8.190 nan 0.000 0.475 221 L N 1.154 122.353 121.223 -0.041 0.000 2.417 221 L HA 0.440 4.780 4.340 -0.001 0.000 0.259 221 L C -1.836 175.011 176.870 -0.039 0.000 1.023 221 L CA -1.455 53.359 54.840 -0.044 0.000 0.901 221 L CB 1.711 43.738 42.059 -0.054 0.000 1.227 221 L HN 0.033 nan 8.230 nan 0.000 0.454 222 P HA -0.200 nan 4.420 nan 0.000 0.219 222 P C 1.249 178.533 177.300 -0.026 0.000 1.146 222 P CA 0.980 64.065 63.100 -0.025 0.000 0.808 222 P CB 0.190 31.878 31.700 -0.020 0.000 0.779 223 E N 0.086 120.267 120.200 -0.030 0.000 2.338 223 E HA -0.119 4.231 4.350 -0.001 0.000 0.197 223 E C 1.188 177.767 176.600 -0.035 0.000 1.007 223 E CA 0.906 57.288 56.400 -0.030 0.000 0.849 223 E CB -0.854 28.826 29.700 -0.033 0.000 0.774 223 E HN 0.337 nan 8.360 nan 0.000 0.506 224 L N 0.971 122.169 121.223 -0.042 0.000 2.818 224 L HA 0.235 4.575 4.340 -0.001 0.000 0.243 224 L C 0.814 177.663 176.870 -0.036 0.000 1.185 224 L CA -0.490 54.322 54.840 -0.047 0.000 0.988 224 L CB 0.031 42.049 42.059 -0.068 0.000 1.292 224 L HN -0.097 nan 8.230 nan 0.000 0.519 225 K N 1.148 121.532 120.400 -0.027 0.000 2.504 225 K HA 0.036 4.356 4.320 -0.001 0.000 0.278 225 K C 1.321 177.913 176.600 -0.013 0.000 1.025 225 K CA 1.077 57.352 56.287 -0.019 0.000 1.093 225 K CB 0.237 32.729 32.500 -0.013 0.000 0.873 225 K HN 0.319 nan 8.250 nan 0.000 0.483 226 G N 3.584 112.377 108.800 -0.011 0.000 2.175 226 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.265 226 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.265 226 G C 0.625 175.527 174.900 0.003 0.000 0.979 226 G CA 0.968 46.067 45.100 -0.002 0.000 0.663 226 G HN 0.744 nan 8.290 nan 0.000 0.533 227 K N -0.934 119.462 120.400 -0.006 0.000 2.361 227 K HA 0.450 4.769 4.320 -0.001 0.000 0.194 227 K C 0.798 177.401 176.600 0.005 0.000 1.032 227 K CA 0.229 56.517 56.287 0.002 0.000 1.048 227 K CB 0.358 32.851 32.500 -0.011 0.000 0.842 227 K HN 0.401 nan 8.250 nan 0.000 0.526 228 L N 0.633 121.846 121.223 -0.018 0.000 2.365 228 L HA 0.414 4.753 4.340 -0.001 0.000 0.273 228 L C -1.000 175.835 176.870 -0.059 0.000 1.000 228 L CA -0.976 53.840 54.840 -0.039 0.000 0.819 228 L CB 1.782 43.794 42.059 -0.078 0.000 1.284 228 L HN -0.105 nan 8.230 nan 0.000 0.418 229 D N 0.556 120.894 120.400 -0.103 0.000 2.547 229 D HA 0.833 5.473 4.640 -0.001 0.000 0.231 229 D C -0.706 175.217 176.300 -0.629 0.000 1.099 229 D CA -0.118 53.779 54.000 -0.171 0.000 0.901 229 D CB 2.726 43.561 40.800 0.058 0.000 1.478 229 D HN 0.660 nan 8.370 nan 0.000 0.471 230 G N -0.740 107.698 108.800 -0.604 0.000 2.600 230 G HA2 0.644 4.604 3.960 -0.001 0.000 0.293 230 G HA3 0.644 4.604 3.960 -0.001 0.000 0.293 230 G C -1.187 173.493 174.900 -0.367 0.000 1.408 230 G CA -0.107 44.477 45.100 -0.861 0.000 0.782 230 G HN 0.899 nan 8.290 nan 0.000 0.482 231 V N -3.927 115.849 119.914 -0.229 0.000 3.130 231 V HA 1.017 5.136 4.120 -0.001 0.000 0.308 231 V C -0.269 175.803 176.094 -0.036 0.000 1.413 231 V CA -0.623 61.651 62.300 -0.044 0.000 1.053 231 V CB 1.077 32.948 31.823 0.079 0.000 1.075 231 V HN 2.333 nan 8.190 nan 0.000 0.465 232 A N 0.280 123.085 122.820 -0.026 0.000 2.454 232 A HA 0.969 5.288 4.320 -0.001 0.000 0.302 232 A C -1.130 176.441 177.584 -0.022 0.000 1.079 232 A CA -0.744 51.287 52.037 -0.009 0.000 0.731 232 A CB 1.612 20.603 19.000 -0.015 0.000 1.299 232 A HN 1.031 nan 8.150 nan 0.000 0.413 233 I N 1.202 121.778 120.570 0.010 0.000 2.439 233 I HA 0.365 4.535 4.170 -0.001 0.000 0.283 233 I C 0.006 176.152 176.117 0.048 0.000 1.023 233 I CA -0.499 60.804 61.300 0.005 0.000 1.100 233 I CB 1.784 39.788 38.000 0.006 0.000 1.238 233 I HN 0.627 nan 8.210 nan 0.000 0.445 234 R N 4.786 125.313 120.500 0.046 0.000 2.401 234 R HA 0.445 4.784 4.340 -0.001 0.000 0.299 234 R C -0.441 175.917 176.300 0.095 0.000 1.064 234 R CA -0.013 56.141 56.100 0.090 0.000 1.000 234 R CB 0.821 31.166 30.300 0.074 0.000 0.973 234 R HN 0.564 nan 8.270 nan 0.000 0.438 235 V N 1.184 121.169 119.914 0.118 0.000 3.102 235 V HA 0.638 4.757 4.120 -0.001 0.000 0.312 235 V C -2.495 173.707 176.094 0.181 0.000 1.135 235 V CA -2.884 59.486 62.300 0.117 0.000 1.022 235 V CB 2.317 34.187 31.823 0.079 0.000 1.056 235 V HN 0.572 nan 8.190 nan 0.000 0.436 236 P HA 0.219 nan 4.420 nan 0.000 0.238 236 P C -0.225 177.171 177.300 0.161 0.000 1.729 236 P CA 0.561 63.830 63.100 0.282 0.000 1.055 236 P CB -0.930 30.886 31.700 0.193 0.000 1.980 237 T N -2.284 112.239 114.554 -0.052 0.000 2.900 237 T HA 0.476 4.825 4.350 -0.001 0.000 0.295 237 T C -2.450 171.764 174.700 -0.810 0.000 1.044 237 T CA -2.351 59.599 62.100 -0.250 0.000 0.995 237 T CB 2.624 71.423 68.868 -0.115 0.000 1.072 237 T HN -0.162 nan 8.240 nan 0.000 0.473 238 P HA 0.174 nan 4.420 nan 0.000 0.230 238 P C -0.081 176.999 177.300 -0.368 0.000 1.168 238 P CA 0.418 63.089 63.100 -0.715 0.000 0.793 238 P CB 0.127 31.688 31.700 -0.233 0.000 0.851 239 N N -1.314 117.228 118.700 -0.263 0.000 2.555 239 N HA 0.375 5.115 4.740 -0.001 0.000 0.265 239 N C -1.961 173.454 175.510 -0.158 0.000 1.135 239 N CA -0.392 52.552 53.050 -0.176 0.000 0.925 239 N CB 1.394 39.795 38.487 -0.142 0.000 1.662 239 N HN -0.298 nan 8.380 nan 0.000 0.489 240 V N 0.676 120.486 119.914 -0.174 0.000 3.199 240 V HA -0.045 4.074 4.120 -0.001 0.000 0.462 240 V C -0.732 175.200 176.094 -0.269 0.000 0.682 240 V CA -0.140 62.061 62.300 -0.164 0.000 2.001 240 V CB -1.044 30.755 31.823 -0.040 0.000 2.468 240 V HN 0.817 nan 8.190 nan 0.000 0.496 241 S N 2.276 117.690 115.700 -0.477 0.000 2.740 241 S HA 0.952 5.422 4.470 -0.001 0.000 0.300 241 S C -0.690 173.702 174.600 -0.347 0.000 1.147 241 S CA -0.491 57.340 58.200 -0.616 0.000 0.871 241 S CB 2.588 65.012 63.200 -1.293 0.000 1.173 241 S HN 1.354 nan 8.310 nan 0.000 0.510 242 V N 1.043 120.838 119.914 -0.198 0.000 2.932 242 V HA 0.596 4.715 4.120 -0.001 0.000 0.307 242 V C -1.555 174.540 176.094 0.002 0.000 1.147 242 V CA -0.490 61.700 62.300 -0.184 0.000 0.951 242 V CB 2.183 33.584 31.823 -0.703 0.000 1.031 242 V HN 0.669 nan 8.190 nan 0.000 0.426 243 V N 4.351 124.221 119.914 -0.073 0.000 2.370 243 V HA 0.504 4.624 4.120 -0.001 0.000 0.283 243 V C -0.740 175.254 176.094 -0.166 0.000 1.023 243 V CA -0.398 61.856 62.300 -0.077 0.000 0.857 243 V CB 1.774 33.553 31.823 -0.075 0.000 0.985 243 V HN 0.880 nan 8.190 nan 0.000 0.443 244 D N 4.921 125.251 120.400 -0.117 0.000 2.460 244 D HA 0.393 5.032 4.640 -0.001 0.000 0.232 244 D C -0.996 175.292 176.300 -0.020 0.000 1.079 244 D CA -0.296 53.644 54.000 -0.101 0.000 0.864 244 D CB 1.553 42.290 40.800 -0.106 0.000 1.048 244 D HN 0.373 nan 8.370 nan 0.000 0.523 245 L N 3.212 124.441 121.223 0.010 0.000 2.325 245 L HA 0.575 4.915 4.340 -0.001 0.000 0.281 245 L C -0.827 176.132 176.870 0.148 0.000 1.004 245 L CA -0.105 54.790 54.840 0.092 0.000 0.823 245 L CB 2.021 44.151 42.059 0.119 0.000 1.236 245 L HN 0.150 nan 8.230 nan 0.000 0.415 246 T N 6.317 120.970 114.554 0.164 0.000 2.779 246 T HA 0.690 5.040 4.350 -0.001 0.000 0.280 246 T C -0.822 174.000 174.700 0.204 0.000 0.987 246 T CA -0.062 62.102 62.100 0.107 0.000 0.966 246 T CB 0.527 69.429 68.868 0.057 0.000 0.933 246 T HN 0.480 nan 8.240 nan 0.000 0.442 247 F N 1.712 121.686 119.950 0.041 0.000 2.664 247 F HA 0.822 5.348 4.527 -0.001 0.000 0.317 247 F C -1.692 174.125 175.800 0.028 0.000 1.108 247 F CA -1.725 56.297 58.000 0.038 0.000 0.957 247 F CB 0.793 39.811 39.000 0.029 0.000 1.365 247 F HN 0.145 nan 8.300 nan 0.000 0.475 248 I N 2.618 123.348 120.570 0.267 0.000 2.331 248 I HA 0.582 4.751 4.170 -0.001 0.000 0.292 248 I C 0.443 176.742 176.117 0.303 0.000 0.998 248 I CA -1.305 60.082 61.300 0.145 0.000 1.267 248 I CB 0.552 38.615 38.000 0.104 0.000 1.386 248 I HN 0.896 nan 8.210 nan 0.000 0.476 249 A N 6.276 129.199 122.820 0.172 0.000 2.302 249 A HA 0.403 4.723 4.320 -0.001 0.000 0.285 249 A C 1.153 178.810 177.584 0.122 0.000 1.105 249 A CA -0.382 51.790 52.037 0.226 0.000 0.816 249 A CB 0.491 19.586 19.000 0.158 0.000 1.067 249 A HN 0.774 nan 8.150 nan 0.000 0.489 250 K N -0.143 120.319 120.400 0.103 0.000 2.155 250 K HA -0.073 4.247 4.320 -0.001 0.000 0.203 250 K C 0.661 177.287 176.600 0.043 0.000 1.052 250 K CA 1.452 57.774 56.287 0.059 0.000 0.948 250 K CB -0.024 32.501 32.500 0.043 0.000 0.728 250 K HN 0.799 nan 8.250 nan 0.000 0.448 251 R N 0.178 120.705 120.500 0.044 0.000 2.837 251 R HA 0.353 4.692 4.340 -0.001 0.000 0.271 251 R C -1.120 175.196 176.300 0.026 0.000 0.993 251 R CA -0.915 55.202 56.100 0.028 0.000 0.931 251 R CB 1.123 31.437 30.300 0.023 0.000 1.206 251 R HN -0.175 nan 8.270 nan 0.000 0.474 252 E N 0.531 120.740 120.200 0.015 0.000 2.418 252 E HA 0.088 4.438 4.350 -0.001 0.000 0.261 252 E C -0.485 176.121 176.600 0.010 0.000 1.070 252 E CA 0.650 57.054 56.400 0.007 0.000 0.931 252 E CB 1.093 30.795 29.700 0.002 0.000 0.954 252 E HN 0.541 nan 8.360 nan 0.000 0.439 253 T N 0.300 114.857 114.554 0.004 0.000 2.671 253 T HA 0.474 4.823 4.350 -0.001 0.000 0.300 253 T C -1.334 173.366 174.700 -0.000 0.000 1.238 253 T CA -0.414 61.691 62.100 0.008 0.000 1.020 253 T CB 1.535 70.416 68.868 0.023 0.000 1.503 253 T HN 0.578 nan 8.240 nan 0.000 0.497 254 T N -0.891 113.666 114.554 0.005 0.000 2.901 254 T HA 0.568 4.917 4.350 -0.001 0.000 0.293 254 T C 1.293 176.001 174.700 0.014 0.000 1.084 254 T CA -0.365 61.737 62.100 0.005 0.000 1.008 254 T CB 1.066 69.938 68.868 0.006 0.000 1.170 254 T HN 0.306 nan 8.240 nan 0.000 0.509 255 V N 1.359 121.283 119.914 0.016 0.000 2.324 255 V HA -0.189 3.931 4.120 -0.001 0.000 0.250 255 V C 2.631 178.750 176.094 0.042 0.000 1.060 255 V CA 2.384 64.704 62.300 0.035 0.000 1.042 255 V CB -1.065 30.778 31.823 0.035 0.000 0.650 255 V HN 0.936 nan 8.190 nan 0.000 0.450 256 E N -0.030 120.186 120.200 0.026 0.000 2.051 256 E HA -0.231 4.118 4.350 -0.001 0.000 0.192 256 E C 2.255 178.857 176.600 0.003 0.000 0.991 256 E CA 1.469 57.880 56.400 0.017 0.000 0.799 256 E CB -0.326 29.381 29.700 0.011 0.000 0.748 256 E HN 0.726 nan 8.360 nan 0.000 0.449 257 E N 0.534 120.736 120.200 0.003 0.000 2.110 257 E HA -0.173 4.176 4.350 -0.001 0.000 0.193 257 E C 1.896 178.489 176.600 -0.011 0.000 0.988 257 E CA 1.091 57.487 56.400 -0.007 0.000 0.804 257 E CB 0.147 29.847 29.700 0.000 0.000 0.745 257 E HN 0.095 nan 8.360 nan 0.000 0.458 258 V N 1.715 121.639 119.914 0.017 0.000 2.237 258 V HA -0.320 3.799 4.120 -0.001 0.000 0.245 258 V C 1.932 177.999 176.094 -0.045 0.000 1.046 258 V CA 2.373 64.691 62.300 0.029 0.000 1.007 258 V CB -0.898 30.992 31.823 0.112 0.000 0.638 258 V HN 0.372 nan 8.190 nan 0.000 0.445 259 N N 0.747 119.452 118.700 0.008 0.000 2.037 259 N HA -0.294 4.445 4.740 -0.001 0.000 0.196 259 N C 1.783 177.193 175.510 -0.166 0.000 1.034 259 N CA 1.751 54.779 53.050 -0.036 0.000 0.861 259 N CB -0.373 38.157 38.487 0.071 0.000 1.039 259 N HN 0.591 nan 8.380 nan 0.000 0.427 260 N N 0.863 119.491 118.700 -0.120 0.000 2.104 260 N HA -0.132 4.608 4.740 -0.001 0.000 0.190 260 N C 1.606 177.018 175.510 -0.164 0.000 1.024 260 N CA 1.423 54.389 53.050 -0.140 0.000 0.853 260 N CB -0.141 38.297 38.487 -0.081 0.000 1.008 260 N HN 0.279 nan 8.380 nan 0.000 0.424 261 A N 0.618 123.349 122.820 -0.148 0.000 1.933 261 A HA -0.077 4.243 4.320 -0.001 0.000 0.218 261 A C 2.166 179.623 177.584 -0.211 0.000 1.175 261 A CA 1.076 53.024 52.037 -0.148 0.000 0.628 261 A CB -0.634 18.298 19.000 -0.113 0.000 0.814 261 A HN 0.374 nan 8.150 nan 0.000 0.444 262 I N -0.063 120.309 120.570 -0.330 0.000 2.226 262 I HA -0.225 3.944 4.170 -0.001 0.000 0.245 262 I C 2.583 178.492 176.117 -0.347 0.000 1.100 262 I CA 1.430 62.477 61.300 -0.420 0.000 1.374 262 I CB -1.142 36.340 38.000 -0.864 0.000 1.057 262 I HN 0.410 nan 8.210 nan 0.000 0.413 263 R N 0.977 121.205 120.500 -0.452 0.000 2.081 263 R HA -0.206 4.133 4.340 -0.001 0.000 0.235 263 R C 2.110 178.284 176.300 -0.210 0.000 1.131 263 R CA 1.725 57.501 56.100 -0.540 0.000 0.960 263 R CB -0.495 29.426 30.300 -0.631 0.000 0.856 263 R HN 0.616 nan 8.270 nan 0.000 0.436 264 E N 1.349 121.455 120.200 -0.157 0.000 2.072 264 E HA -0.142 4.207 4.350 -0.001 0.000 0.191 264 E C 2.081 178.652 176.600 -0.049 0.000 0.985 264 E CA 1.131 57.484 56.400 -0.079 0.000 0.801 264 E CB -0.251 29.410 29.700 -0.064 0.000 0.750 264 E HN 0.264 nan 8.360 nan 0.000 0.452 265 A N 1.999 124.778 122.820 -0.069 0.000 1.883 265 A HA -0.115 4.205 4.320 -0.001 0.000 0.217 265 A C 2.567 180.154 177.584 0.005 0.000 1.186 265 A CA 2.269 54.282 52.037 -0.041 0.000 0.624 265 A CB -0.966 17.994 19.000 -0.067 0.000 0.822 265 A HN 0.459 nan 8.150 nan 0.000 0.444 266 A N -0.052 122.785 122.820 0.027 0.000 1.902 266 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 266 A C 1.788 179.461 177.584 0.149 0.000 1.181 266 A CA 1.727 53.842 52.037 0.129 0.000 0.623 266 A CB -0.513 18.659 19.000 0.286 0.000 0.818 266 A HN 0.550 nan 8.150 nan 0.000 0.443 267 N N -0.607 118.170 118.700 0.128 0.000 2.412 267 N HA 0.079 4.818 4.740 -0.001 0.000 0.184 267 N C 1.151 176.701 175.510 0.067 0.000 1.101 267 N CA 0.977 54.096 53.050 0.115 0.000 0.881 267 N CB 0.382 38.938 38.487 0.114 0.000 0.969 267 N HN 0.509 nan 8.380 nan 0.000 0.459 268 G N 0.441 109.268 108.800 0.046 0.000 2.667 268 G HA2 0.031 3.991 3.960 -0.001 0.000 0.209 268 G HA3 0.031 3.991 3.960 -0.001 0.000 0.209 268 G C 1.019 175.931 174.900 0.021 0.000 1.963 268 G CA -0.132 44.983 45.100 0.025 0.000 0.728 268 G HN 0.084 nan 8.290 nan 0.000 0.807 269 R N -0.154 120.349 120.500 0.005 0.000 2.152 269 R HA 0.126 4.466 4.340 -0.001 0.000 0.232 269 R C 1.128 177.428 176.300 0.001 0.000 1.117 269 R CA 1.111 57.208 56.100 -0.005 0.000 0.981 269 R CB -0.310 29.977 30.300 -0.021 0.000 0.870 269 R HN 0.328 nan 8.270 nan 0.000 0.451 270 L N 1.347 122.582 121.223 0.019 0.000 2.965 270 L HA 0.255 4.594 4.340 -0.001 0.000 0.254 270 L C 0.025 176.947 176.870 0.086 0.000 1.220 270 L CA -0.428 54.434 54.840 0.037 0.000 1.023 270 L CB 0.506 42.583 42.059 0.030 0.000 1.355 270 L HN 0.019 nan 8.230 nan 0.000 0.545 271 K N 1.234 121.685 120.400 0.085 0.000 2.491 271 K HA 0.163 4.482 4.320 -0.001 0.000 0.279 271 K C 1.252 177.931 176.600 0.131 0.000 1.026 271 K CA 1.220 57.580 56.287 0.121 0.000 1.070 271 K CB 0.299 32.854 32.500 0.092 0.000 0.887 271 K HN 0.291 nan 8.250 nan 0.000 0.481 272 G N 3.722 112.646 108.800 0.208 0.000 2.284 272 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.230 272 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.230 272 G C 0.655 175.624 174.900 0.115 0.000 1.021 272 G CA 0.311 45.449 45.100 0.064 0.000 0.619 272 G HN 0.590 nan 8.290 nan 0.000 0.510 273 I N 0.069 120.767 120.570 0.214 0.000 2.685 273 I HA 0.444 4.613 4.170 -0.001 0.000 0.251 273 I C 0.903 177.184 176.117 0.272 0.000 1.102 273 I CA 0.484 61.908 61.300 0.207 0.000 1.442 273 I CB 0.207 38.291 38.000 0.139 0.000 1.194 273 I HN 0.276 nan 8.210 nan 0.000 0.448 274 L N 0.602 121.955 121.223 0.217 0.000 2.296 274 L HA 0.766 5.105 4.340 -0.001 0.000 0.286 274 L C -0.043 176.884 176.870 0.095 0.000 1.023 274 L CA -0.049 54.882 54.840 0.151 0.000 0.812 274 L CB 0.897 43.008 42.059 0.086 0.000 1.223 274 L HN 0.099 nan 8.230 nan 0.000 0.421 275 G N 3.204 111.949 108.800 -0.092 0.000 2.816 275 G HA2 0.671 4.630 3.960 -0.001 0.000 0.288 275 G HA3 0.671 4.630 3.960 -0.001 0.000 0.288 275 G C -1.908 173.039 174.900 0.079 0.000 1.334 275 G CA -0.368 44.564 45.100 -0.281 0.000 0.978 275 G HN 0.779 nan 8.290 nan 0.000 0.493 276 Y N -2.634 117.643 120.300 -0.039 0.000 2.609 276 Y HA 0.790 5.339 4.550 -0.001 0.000 0.336 276 Y C -0.687 175.266 175.900 0.087 0.000 1.129 276 Y CA -1.370 56.791 58.100 0.102 0.000 1.040 276 Y CB 1.622 40.163 38.460 0.136 0.000 1.310 276 Y HN 0.665 nan 8.280 nan 0.000 0.460 277 T N 0.877 115.548 114.554 0.195 0.000 2.841 277 T HA 0.327 4.677 4.350 -0.001 0.000 0.283 277 T C -0.515 174.286 174.700 0.167 0.000 1.000 277 T CA -0.554 61.587 62.100 0.069 0.000 0.977 277 T CB 0.825 69.710 68.868 0.028 0.000 0.979 277 T HN 0.804 nan 8.240 nan 0.000 0.446 278 D N 3.235 123.731 120.400 0.160 0.000 2.328 278 D HA 0.138 4.777 4.640 -0.001 0.000 0.221 278 D C 0.492 176.839 176.300 0.078 0.000 1.072 278 D CA 0.250 54.344 54.000 0.157 0.000 0.850 278 D CB 0.885 41.795 40.800 0.185 0.000 0.922 278 D HN 0.646 nan 8.370 nan 0.000 0.516 279 E N 0.617 120.827 120.200 0.016 0.000 2.302 279 E HA 0.271 4.620 4.350 -0.001 0.000 0.255 279 E C 0.063 176.673 176.600 0.017 0.000 1.099 279 E CA -0.594 55.809 56.400 0.005 0.000 0.929 279 E CB 1.274 30.956 29.700 -0.030 0.000 1.203 279 E HN -0.200 nan 8.360 nan 0.000 0.459 280 K N 1.688 122.125 120.400 0.062 0.000 2.265 280 K HA 0.282 4.601 4.320 -0.001 0.000 0.242 280 K C -0.520 176.152 176.600 0.121 0.000 1.137 280 K CA -0.097 56.284 56.287 0.156 0.000 1.082 280 K CB -0.057 32.519 32.500 0.126 0.000 1.731 280 K HN 0.204 nan 8.250 nan 0.000 0.392 281 L N 1.217 122.511 121.223 0.119 0.000 2.431 281 L HA 0.519 4.858 4.340 -0.001 0.000 0.260 281 L C 0.496 177.440 176.870 0.124 0.000 1.098 281 L CA -1.081 53.755 54.840 -0.006 0.000 0.800 281 L CB 0.994 42.898 42.059 -0.259 0.000 1.210 281 L HN 0.140 nan 8.230 nan 0.000 0.465 282 V N -2.999 116.840 119.914 -0.125 0.000 3.158 282 V HA 0.398 4.517 4.120 -0.001 0.000 0.311 282 V C 0.814 176.662 176.094 -0.410 0.000 1.181 282 V CA -0.012 62.212 62.300 -0.128 0.000 1.054 282 V CB 1.434 33.236 31.823 -0.036 0.000 1.085 282 V HN 0.886 nan 8.190 nan 0.000 0.446 283 S N -0.792 114.656 115.700 -0.420 0.000 2.370 283 S HA -0.305 4.164 4.470 -0.001 0.000 0.226 283 S C 1.834 176.313 174.600 -0.202 0.000 1.033 283 S CA 2.063 59.994 58.200 -0.449 0.000 1.011 283 S CB -1.101 62.047 63.200 -0.086 0.000 0.852 283 S HN 1.071 nan 8.310 nan 0.000 0.457 284 H N 1.907 120.846 119.070 -0.219 0.000 2.421 284 H HA -0.086 4.470 4.556 -0.000 0.000 0.298 284 H C 1.220 176.389 175.328 -0.265 0.000 1.087 284 H CA 1.817 57.749 56.048 -0.192 0.000 1.330 284 H CB -0.548 29.122 29.762 -0.152 0.000 1.388 284 H HN 0.427 nan 8.280 nan 0.000 0.526 285 D N 0.350 120.498 120.400 -0.420 0.000 2.228 285 D HA -0.172 4.468 4.640 -0.001 0.000 0.203 285 D C 1.312 177.128 176.300 -0.806 0.000 0.988 285 D CA 0.947 54.562 54.000 -0.641 0.000 0.864 285 D CB -0.501 39.814 40.800 -0.808 0.000 0.928 285 D HN 0.460 nan 8.370 nan 0.000 0.469 286 F N -0.066 119.695 119.950 -0.314 0.000 2.692 286 F HA 0.165 4.691 4.527 -0.001 0.000 0.303 286 F C 0.728 176.437 175.800 -0.151 0.000 1.114 286 F CA -0.796 57.086 58.000 -0.196 0.000 1.361 286 F CB -0.803 38.099 39.000 -0.164 0.000 1.063 286 F HN -0.308 nan 8.300 nan 0.000 0.550 287 N N 0.574 119.159 118.700 -0.192 0.000 2.440 287 N HA -0.023 4.716 4.740 -0.001 0.000 0.265 287 N C 0.374 175.857 175.510 -0.045 0.000 1.239 287 N CA 0.630 53.561 53.050 -0.198 0.000 0.909 287 N CB -0.093 38.080 38.487 -0.523 0.000 1.066 287 N HN 0.310 nan 8.380 nan 0.000 0.474 288 H N 0.127 119.148 119.070 -0.082 0.000 3.049 288 H HA -0.198 4.358 4.556 -0.001 0.000 0.250 288 H C -1.182 174.105 175.328 -0.069 0.000 1.219 288 H CA 1.061 56.939 56.048 -0.283 0.000 1.117 288 H CB -1.142 28.379 29.762 -0.402 0.000 1.251 288 H HN 0.597 nan 8.280 nan 0.000 0.338 289 D N -0.161 120.355 120.400 0.193 0.000 2.232 289 D HA 0.268 4.907 4.640 -0.001 0.000 0.242 289 D C 0.973 177.511 176.300 0.396 0.000 1.093 289 D CA 0.389 54.564 54.000 0.292 0.000 0.845 289 D CB 1.007 41.998 40.800 0.319 0.000 1.124 289 D HN 0.319 nan 8.370 nan 0.000 0.467 290 S N 2.753 118.627 115.700 0.290 0.000 2.605 290 S HA 0.035 4.504 4.470 -0.001 0.000 0.217 290 S C 0.815 175.397 174.600 -0.029 0.000 0.958 290 S CA -0.338 57.909 58.200 0.077 0.000 0.919 290 S CB -0.212 62.937 63.200 -0.086 0.000 0.780 290 S HN 0.466 nan 8.310 nan 0.000 0.507 291 H N 1.613 120.763 119.070 0.133 0.000 2.690 291 H HA 0.250 4.806 4.556 -0.001 0.000 0.365 291 H C 0.913 176.320 175.328 0.132 0.000 1.142 291 H CA 0.316 56.435 56.048 0.120 0.000 1.417 291 H CB 1.181 31.028 29.762 0.142 0.000 1.446 291 H HN 0.247 nan 8.280 nan 0.000 0.599 292 S N 0.845 116.689 115.700 0.239 0.000 2.453 292 S HA -0.046 4.423 4.470 -0.001 0.000 0.231 292 S C 0.714 175.429 174.600 0.191 0.000 1.005 292 S CA 0.591 58.904 58.200 0.189 0.000 0.949 292 S CB 0.209 63.486 63.200 0.128 0.000 0.774 292 S HN 0.576 nan 8.310 nan 0.000 0.510 293 S N 0.313 116.142 115.700 0.215 0.000 2.582 293 S HA 0.424 4.894 4.470 -0.001 0.000 0.287 293 S C -1.608 173.084 174.600 0.152 0.000 1.146 293 S CA -0.651 57.650 58.200 0.167 0.000 0.941 293 S CB 1.099 64.358 63.200 0.099 0.000 1.115 293 S HN -0.071 nan 8.310 nan 0.000 0.458 294 V N 5.423 125.423 119.914 0.144 0.000 2.380 294 V HA 0.479 4.599 4.120 -0.001 0.000 0.286 294 V C -0.405 175.809 176.094 0.200 0.000 1.015 294 V CA -0.658 61.710 62.300 0.114 0.000 0.834 294 V CB 0.771 32.636 31.823 0.070 0.000 1.009 294 V HN 0.841 nan 8.190 nan 0.000 0.428 295 F N 4.329 124.350 119.950 0.118 0.000 2.438 295 F HA 0.382 4.909 4.527 -0.001 0.000 0.356 295 F C 0.696 176.632 175.800 0.227 0.000 1.099 295 F CA -0.032 58.054 58.000 0.142 0.000 1.185 295 F CB 0.457 39.528 39.000 0.118 0.000 1.115 295 F HN 0.554 nan 8.300 nan 0.000 0.526 296 H N 5.943 124.891 119.070 -0.204 0.000 2.908 296 H HA 0.116 4.672 4.556 -0.001 0.000 0.269 296 H C 1.242 176.531 175.328 -0.065 0.000 1.303 296 H CA 0.276 56.331 56.048 0.011 0.000 1.341 296 H CB 0.843 30.631 29.762 0.043 0.000 1.519 296 H HN 0.842 nan 8.280 nan 0.000 0.505 297 T N 2.412 117.141 114.554 0.292 0.000 2.653 297 T HA -0.231 4.118 4.350 -0.001 0.000 0.268 297 T C 1.489 176.335 174.700 0.243 0.000 1.035 297 T CA 2.095 64.384 62.100 0.315 0.000 1.154 297 T CB -0.063 68.986 68.868 0.303 0.000 0.862 297 T HN 0.568 nan 8.240 nan 0.000 0.441 298 D N 0.064 120.645 120.400 0.301 0.000 2.350 298 D HA -0.045 4.594 4.640 -0.001 0.000 0.216 298 D C 1.934 178.317 176.300 0.138 0.000 0.968 298 D CA 0.644 54.781 54.000 0.228 0.000 0.894 298 D CB 0.031 40.996 40.800 0.274 0.000 0.909 298 D HN 0.288 nan 8.370 nan 0.000 0.520 299 Q N -0.583 119.275 119.800 0.096 0.000 2.319 299 Q HA 0.100 4.439 4.340 -0.001 0.000 0.202 299 Q C 0.004 175.963 176.000 -0.067 0.000 0.896 299 Q CA 0.186 55.949 55.803 -0.066 0.000 0.942 299 Q CB 0.504 29.092 28.738 -0.249 0.000 1.083 299 Q HN 0.171 nan 8.270 nan 0.000 0.510 300 T N 1.937 116.487 114.554 -0.006 0.000 2.834 300 T HA 0.233 4.583 4.350 -0.001 0.000 0.298 300 T C 0.066 174.771 174.700 0.009 0.000 0.966 300 T CA 0.284 62.399 62.100 0.024 0.000 1.141 300 T CB 0.608 69.552 68.868 0.128 0.000 0.905 300 T HN -0.115 nan 8.240 nan 0.000 0.535 301 K N 2.009 122.397 120.400 -0.020 0.000 2.371 301 K HA 0.669 4.989 4.320 -0.001 0.000 0.251 301 K C -1.353 175.213 176.600 -0.057 0.000 0.934 301 K CA -0.610 55.656 56.287 -0.034 0.000 0.798 301 K CB 1.926 34.398 32.500 -0.048 0.000 1.204 301 K HN 0.334 nan 8.250 nan 0.000 0.427 302 V N 4.065 123.949 119.914 -0.049 0.000 2.483 302 V HA 0.441 4.560 4.120 -0.001 0.000 0.297 302 V C -1.163 174.897 176.094 -0.057 0.000 1.027 302 V CA -0.819 61.440 62.300 -0.068 0.000 0.855 302 V CB 1.540 33.333 31.823 -0.049 0.000 0.995 302 V HN 0.680 nan 8.190 nan 0.000 0.424 303 M N 3.340 122.898 119.600 -0.069 0.000 2.149 303 M HA 0.477 4.957 4.480 -0.001 0.000 0.342 303 M C 0.163 176.436 176.300 -0.046 0.000 1.068 303 M CA -0.383 54.886 55.300 -0.051 0.000 0.991 303 M CB 0.076 32.644 32.600 -0.053 0.000 1.596 303 M HN 0.722 nan 8.290 nan 0.000 0.439 304 D N 2.705 123.086 120.400 -0.032 0.000 2.689 304 D HA -0.170 4.469 4.640 -0.001 0.000 0.237 304 D C 1.165 177.449 176.300 -0.026 0.000 1.148 304 D CA 1.974 55.959 54.000 -0.025 0.000 0.656 304 D CB -0.748 40.038 40.800 -0.023 0.000 1.050 304 D HN 1.092 nan 8.370 nan 0.000 0.426 305 G N -1.027 107.757 108.800 -0.027 0.000 2.779 305 G HA2 -0.431 3.528 3.960 -0.001 0.000 0.230 305 G HA3 -0.431 3.528 3.960 -0.001 0.000 0.230 305 G C 1.144 176.024 174.900 -0.032 0.000 1.243 305 G CA 1.311 46.397 45.100 -0.023 0.000 0.769 305 G HN 1.211 nan 8.290 nan 0.000 0.516 306 T N -2.107 112.423 114.554 -0.039 0.000 2.985 306 T HA 0.597 4.947 4.350 -0.001 0.000 0.254 306 T C 1.044 175.687 174.700 -0.096 0.000 1.021 306 T CA 0.898 62.972 62.100 -0.043 0.000 0.957 306 T CB 0.362 69.222 68.868 -0.013 0.000 1.047 306 T HN 0.568 nan 8.240 nan 0.000 0.511 307 M N 3.003 122.536 119.600 -0.113 0.000 2.084 307 M HA 0.532 5.011 4.480 -0.001 0.000 0.351 307 M C -1.729 174.418 176.300 -0.255 0.000 1.240 307 M CA -0.471 54.728 55.300 -0.168 0.000 1.083 307 M CB 0.845 33.383 32.600 -0.103 0.000 1.593 307 M HN -0.075 nan 8.290 nan 0.000 0.463 308 V N 5.819 125.440 119.914 -0.488 0.000 2.495 308 V HA 0.604 4.723 4.120 -0.001 0.000 0.298 308 V C -0.263 175.555 176.094 -0.459 0.000 1.031 308 V CA -0.840 61.113 62.300 -0.579 0.000 0.871 308 V CB 1.800 33.070 31.823 -0.922 0.000 0.988 308 V HN 0.773 nan 8.190 nan 0.000 0.432 309 R N 4.739 125.110 120.500 -0.215 0.000 2.494 309 R HA 0.725 5.064 4.340 -0.001 0.000 0.305 309 R C -1.221 175.054 176.300 -0.043 0.000 0.959 309 R CA -0.380 55.660 56.100 -0.099 0.000 0.864 309 R CB 1.726 31.979 30.300 -0.079 0.000 1.159 309 R HN 0.832 nan 8.270 nan 0.000 0.446 310 I N 0.480 121.048 120.570 -0.003 0.000 3.145 310 I HA 0.633 4.803 4.170 -0.001 0.000 0.313 310 I C -1.731 174.268 176.117 -0.197 0.000 1.122 310 I CA -1.227 60.028 61.300 -0.075 0.000 0.987 310 I CB 2.044 40.095 38.000 0.085 0.000 1.236 310 I HN 0.393 nan 8.210 nan 0.000 0.453 311 L N 2.176 123.165 121.223 -0.390 0.000 2.438 311 L HA 0.766 5.105 4.340 -0.001 0.000 0.270 311 L C -0.929 175.621 176.870 -0.533 0.000 0.972 311 L CA 0.106 54.679 54.840 -0.446 0.000 0.831 311 L CB 1.785 43.546 42.059 -0.496 0.000 1.273 311 L HN 0.820 nan 8.230 nan 0.000 0.405 312 S N 3.649 119.095 115.700 -0.422 0.000 2.557 312 S HA 0.675 5.144 4.470 -0.001 0.000 0.291 312 S C -1.481 172.958 174.600 -0.268 0.000 1.116 312 S CA -0.467 57.562 58.200 -0.284 0.000 0.992 312 S CB 0.620 63.799 63.200 -0.034 0.000 1.028 312 S HN 0.506 nan 8.310 nan 0.000 0.484 313 W N 3.826 125.048 121.300 -0.129 0.000 2.303 313 W HA 0.589 5.248 4.660 -0.002 0.000 0.334 313 W C -0.348 176.215 176.519 0.073 0.000 1.197 313 W CA -0.503 56.727 57.345 -0.192 0.000 1.262 313 W CB 0.589 29.543 29.460 -0.843 0.000 1.153 313 W HN 0.672 nan 8.180 nan 0.000 0.596 314 Y N -0.564 119.817 120.300 0.134 0.000 2.441 314 Y HA 0.258 4.807 4.550 -0.001 0.000 0.334 314 Y C -0.667 175.311 175.900 0.131 0.000 1.061 314 Y CA -1.591 56.583 58.100 0.123 0.000 1.032 314 Y CB 1.101 39.618 38.460 0.095 0.000 1.266 314 Y HN 0.302 nan 8.280 nan 0.000 0.441 315 D N 3.972 124.504 120.400 0.220 0.000 2.455 315 D HA -0.022 4.617 4.640 -0.001 0.000 0.234 315 D C 0.633 177.057 176.300 0.207 0.000 1.224 315 D CA 0.328 54.431 54.000 0.170 0.000 0.999 315 D CB 0.091 41.048 40.800 0.262 0.000 1.072 315 D HN 0.940 nan 8.370 nan 0.000 0.514 316 N N 2.565 121.301 118.700 0.060 0.000 2.247 316 N HA -0.248 4.491 4.740 -0.001 0.000 0.189 316 N C 1.068 176.696 175.510 0.196 0.000 1.009 316 N CA 1.327 54.459 53.050 0.136 0.000 0.872 316 N CB 0.027 38.469 38.487 -0.074 0.000 0.980 316 N HN 0.460 nan 8.380 nan 0.000 0.436 317 E N -0.749 119.581 120.200 0.217 0.000 2.042 317 E HA -0.068 4.281 4.350 -0.001 0.000 0.189 317 E C 1.491 178.277 176.600 0.310 0.000 0.974 317 E CA 0.506 57.075 56.400 0.281 0.000 0.806 317 E CB -0.354 29.557 29.700 0.352 0.000 0.769 317 E HN 0.460 nan 8.360 nan 0.000 0.451 318 W N 1.301 122.655 121.300 0.090 0.000 2.409 318 W HA -0.043 4.616 4.660 -0.001 0.000 0.299 318 W C 2.032 178.550 176.519 -0.001 0.000 1.203 318 W CA 1.479 58.797 57.345 -0.044 0.000 1.298 318 W CB -0.025 29.345 29.460 -0.151 0.000 1.127 318 W HN 0.115 nan 8.180 nan 0.000 0.528 319 G N 0.130 109.027 108.800 0.162 0.000 2.414 319 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.215 319 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.215 319 G C 1.331 176.253 174.900 0.037 0.000 1.188 319 G CA 0.873 46.022 45.100 0.082 0.000 0.783 319 G HN 0.265 nan 8.290 nan 0.000 0.537 320 F N 1.985 121.944 119.950 0.015 0.000 2.134 320 F HA -0.067 4.460 4.527 -0.001 0.000 0.299 320 F C 2.900 178.652 175.800 -0.080 0.000 1.097 320 F CA 1.787 59.787 58.000 0.000 0.000 1.264 320 F CB -0.041 39.001 39.000 0.071 0.000 1.001 320 F HN 0.141 nan 8.300 nan 0.000 0.479 321 S N -0.721 114.993 115.700 0.024 0.000 2.423 321 S HA -0.151 4.319 4.470 -0.001 0.000 0.231 321 S C 2.151 176.546 174.600 -0.341 0.000 1.014 321 S CA 1.211 59.329 58.200 -0.136 0.000 0.965 321 S CB -0.329 62.800 63.200 -0.119 0.000 0.785 321 S HN 0.385 nan 8.310 nan 0.000 0.495 322 S N 1.247 116.687 115.700 -0.433 0.000 2.371 322 S HA 0.034 4.503 4.470 -0.001 0.000 0.224 322 S C 2.007 176.369 174.600 -0.396 0.000 1.029 322 S CA 0.633 58.552 58.200 -0.468 0.000 0.978 322 S CB -0.091 62.810 63.200 -0.499 0.000 0.833 322 S HN 0.356 nan 8.310 nan 0.000 0.466 323 R N 1.152 121.421 120.500 -0.384 0.000 2.092 323 R HA 0.132 4.471 4.340 -0.001 0.000 0.231 323 R C 2.104 178.127 176.300 -0.462 0.000 1.119 323 R CA 0.799 56.646 56.100 -0.422 0.000 0.970 323 R CB -0.788 29.301 30.300 -0.352 0.000 0.864 323 R HN 0.407 nan 8.270 nan 0.000 0.440 324 M N 0.456 119.770 119.600 -0.478 0.000 2.195 324 M HA -0.125 4.354 4.480 -0.001 0.000 0.260 324 M C 2.010 178.132 176.300 -0.296 0.000 1.066 324 M CA 1.447 56.524 55.300 -0.372 0.000 1.089 324 M CB -0.736 31.692 32.600 -0.287 0.000 1.377 324 M HN 0.010 nan 8.290 nan 0.000 0.411 325 S N 0.277 115.788 115.700 -0.315 0.000 2.377 325 S HA -0.088 4.381 4.470 -0.001 0.000 0.223 325 S C 1.378 175.778 174.600 -0.333 0.000 1.030 325 S CA 0.826 58.860 58.200 -0.277 0.000 0.970 325 S CB -0.089 62.957 63.200 -0.256 0.000 0.830 325 S HN 0.413 nan 8.310 nan 0.000 0.473 326 D N 1.444 121.545 120.400 -0.499 0.000 2.097 326 D HA -0.071 4.568 4.640 -0.001 0.000 0.195 326 D C 2.001 177.918 176.300 -0.639 0.000 0.989 326 D CA 1.292 54.838 54.000 -0.757 0.000 0.827 326 D CB -0.872 39.043 40.800 -1.474 0.000 0.966 326 D HN 0.274 nan 8.370 nan 0.000 0.456 327 T N 0.745 114.986 114.554 -0.523 0.000 2.759 327 T HA -0.119 4.230 4.350 -0.001 0.000 0.269 327 T C 1.976 176.608 174.700 -0.114 0.000 1.042 327 T CA 1.491 63.488 62.100 -0.172 0.000 1.140 327 T CB -0.237 68.552 68.868 -0.131 0.000 0.864 327 T HN 0.217 nan 8.240 nan 0.000 0.455 328 A N 0.746 123.470 122.820 -0.160 0.000 1.898 328 A HA -0.007 4.312 4.320 -0.001 0.000 0.216 328 A C 2.553 180.080 177.584 -0.095 0.000 1.181 328 A CA 1.135 53.102 52.037 -0.117 0.000 0.620 328 A CB -0.839 18.081 19.000 -0.133 0.000 0.819 328 A HN 0.363 nan 8.150 nan 0.000 0.442 329 V N -0.202 119.642 119.914 -0.116 0.000 2.427 329 V HA -0.206 3.913 4.120 -0.001 0.000 0.248 329 V C 2.996 179.068 176.094 -0.037 0.000 1.051 329 V CA 1.827 64.077 62.300 -0.084 0.000 1.048 329 V CB -1.062 30.700 31.823 -0.101 0.000 0.666 329 V HN 0.599 nan 8.190 nan 0.000 0.456 330 A N -0.392 122.425 122.820 -0.005 0.000 1.929 330 A HA -0.125 4.195 4.320 -0.001 0.000 0.216 330 A C 2.111 179.714 177.584 0.031 0.000 1.176 330 A CA 1.685 53.754 52.037 0.053 0.000 0.628 330 A CB -0.434 18.666 19.000 0.166 0.000 0.816 330 A HN 0.440 nan 8.150 nan 0.000 0.444 331 L N 0.017 121.249 121.223 0.014 0.000 2.109 331 L HA 0.077 4.416 4.340 -0.001 0.000 0.207 331 L C 2.357 179.224 176.870 -0.004 0.000 1.086 331 L CA 2.044 56.891 54.840 0.013 0.000 0.760 331 L CB -0.987 41.075 42.059 0.004 0.000 0.910 331 L HN 0.287 nan 8.230 nan 0.000 0.437 332 G N -0.791 107.994 108.800 -0.024 0.000 2.422 332 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.218 332 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.218 332 G C 1.692 176.579 174.900 -0.022 0.000 1.146 332 G CA 0.756 45.837 45.100 -0.032 0.000 0.769 332 G HN 0.384 nan 8.290 nan 0.000 0.547 333 K N -0.326 120.065 120.400 -0.016 0.000 2.281 333 K HA 0.091 4.410 4.320 -0.001 0.000 0.203 333 K C 1.945 178.540 176.600 -0.009 0.000 1.046 333 K CA 0.466 56.746 56.287 -0.012 0.000 0.938 333 K CB -0.142 32.355 32.500 -0.006 0.000 0.737 333 K HN 0.301 nan 8.250 nan 0.000 0.458 334 L N 0.817 122.037 121.223 -0.005 0.000 2.611 334 L HA 0.156 4.495 4.340 -0.001 0.000 0.229 334 L C 0.805 177.668 176.870 -0.012 0.000 1.137 334 L CA -0.225 54.611 54.840 -0.007 0.000 0.901 334 L CB -0.040 42.019 42.059 -0.000 0.000 1.098 334 L HN 0.091 nan 8.230 nan 0.000 0.456 335 I N 0.000 120.562 120.570 -0.013 0.000 2.984 335 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 335 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 335 I CB 0.000 37.990 38.000 -0.016 0.000 1.214 335 I HN 0.000 nan 8.210 nan 0.000 0.494