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 1twa_1_C DATA FIRST_RESID 3 DATA SEQUENCE EEGPQVKIRE ASKDNVDFIL SNVDLAMANS LRRVMIAEIP TLAIDSVEVE DATA SEQUENCE TNTTVLADEF IAHRLGLIPL QSMDIEQLEY SRDCFCEDHC DKCSVVLTLQ DATA SEQUENCE AFGESESTTN VYSKDLVIVS NLMGRNIGHP IIQDKEGNGV LICKLRKGQE DATA SEQUENCE LKLTCVAKKG IAKEHAKWGP AAAIEFEYDP WNKLKHTDYW YEQDSAKEWP DATA SEQUENCE QSKNCEYEDP PNEGDPFDYK AQADTFYMNV ESVGSIPVDQ VVVRGIDTLQ DATA SEQUENCE KKVASILLAL TQMDQD 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.601 176.600 0.002 0.000 1.382 3 E CA 0.000 56.401 56.400 0.001 0.000 0.976 3 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 4 E N 0.997 121.199 120.200 0.004 0.000 1.128 4 E HA -0.205 4.145 4.350 0.000 0.000 0.370 4 E C 0.422 177.025 176.600 0.006 0.000 0.538 4 E CA 2.278 58.681 56.400 0.005 0.000 1.391 4 E CB -0.052 29.650 29.700 0.004 0.000 0.286 4 E HN 0.680 nan 8.360 nan 0.000 0.373 5 G N 3.543 112.348 108.800 0.008 0.000 2.341 5 G HA2 -0.130 3.830 3.960 0.000 0.000 0.196 5 G HA3 -0.130 3.830 3.960 0.000 0.000 0.196 5 G C -2.850 172.060 174.900 0.017 0.000 1.231 5 G CA -0.451 44.656 45.100 0.012 0.000 1.155 5 G HN 0.466 nan 8.290 nan 0.000 0.529 6 P HA 0.382 nan 4.420 nan 0.000 0.276 6 P C -0.636 176.681 177.300 0.028 0.000 1.264 6 P CA 0.069 63.189 63.100 0.033 0.000 0.769 6 P CB 1.057 32.779 31.700 0.037 0.000 0.840 7 Q N 1.949 121.770 119.800 0.034 0.000 2.230 7 Q HA 0.442 4.782 4.340 0.000 0.000 0.253 7 Q C 0.046 176.074 176.000 0.047 0.000 0.919 7 Q CA -0.609 55.212 55.803 0.031 0.000 0.908 7 Q CB 1.822 30.576 28.738 0.026 0.000 1.245 7 Q HN 0.182 nan 8.270 nan 0.000 0.437 8 V N 1.540 121.474 119.914 0.033 0.000 3.204 8 V HA 0.604 4.724 4.120 0.000 0.000 0.316 8 V C -0.006 176.124 176.094 0.061 0.000 1.160 8 V CA -0.772 61.553 62.300 0.041 0.000 1.044 8 V CB 2.050 33.847 31.823 -0.044 0.000 1.136 8 V HN 0.816 nan 8.190 nan 0.000 0.455 9 K N 1.179 121.634 120.400 0.090 0.000 3.258 9 K HA 0.169 4.489 4.320 0.000 0.000 0.166 9 K C -0.836 175.871 176.600 0.178 0.000 1.376 9 K CA -0.401 55.961 56.287 0.125 0.000 0.690 9 K CB 0.027 32.611 32.500 0.140 0.000 1.095 9 K HN 0.498 nan 8.250 nan 0.000 0.437 10 I N 1.735 122.388 120.570 0.140 0.000 2.996 10 I HA -0.162 4.008 4.170 0.000 0.000 0.311 10 I C 1.057 177.280 176.117 0.176 0.000 1.219 10 I CA 0.992 62.397 61.300 0.175 0.000 1.452 10 I CB 0.210 38.269 38.000 0.098 0.000 1.319 10 I HN 0.490 nan 8.210 nan 0.000 0.564 11 R N 2.561 123.184 120.500 0.204 0.000 2.487 11 R HA 0.329 4.669 4.340 0.000 0.000 0.272 11 R C 0.079 176.471 176.300 0.154 0.000 0.928 11 R CA 0.014 56.230 56.100 0.195 0.000 1.077 11 R CB 0.888 31.341 30.300 0.256 0.000 1.265 11 R HN 0.681 nan 8.270 nan 0.000 0.537 12 E N -0.836 119.451 120.200 0.144 0.000 2.423 12 E HA 0.726 5.076 4.350 0.000 0.000 0.280 12 E C -1.861 174.805 176.600 0.109 0.000 1.030 12 E CA -0.835 55.632 56.400 0.112 0.000 0.812 12 E CB 2.367 32.130 29.700 0.104 0.000 1.313 12 E HN 0.080 nan 8.360 nan 0.000 0.456 13 A N 0.816 123.685 122.820 0.082 0.000 2.608 13 A HA 0.805 5.125 4.320 0.000 0.000 0.292 13 A C -1.307 176.312 177.584 0.059 0.000 1.066 13 A CA 0.062 52.143 52.037 0.075 0.000 0.676 13 A CB 1.793 20.830 19.000 0.061 0.000 1.277 13 A HN 0.579 nan 8.150 nan 0.000 0.413 14 S N -0.117 115.616 115.700 0.054 0.000 2.636 14 S HA 0.455 4.925 4.470 0.000 0.000 0.266 14 S C -0.270 174.356 174.600 0.042 0.000 1.147 14 S CA -0.217 58.010 58.200 0.045 0.000 0.815 14 S CB 0.777 64.005 63.200 0.047 0.000 1.119 14 S HN 0.639 nan 8.310 nan 0.000 0.470 15 K N 0.309 120.730 120.400 0.036 0.000 2.296 15 K HA 0.111 4.431 4.320 0.000 0.000 0.200 15 K C 0.137 176.760 176.600 0.037 0.000 1.048 15 K CA 1.058 57.364 56.287 0.032 0.000 0.966 15 K CB -0.286 32.230 32.500 0.025 0.000 0.754 15 K HN 0.554 nan 8.250 nan 0.000 0.466 16 D N -0.381 120.044 120.400 0.041 0.000 2.423 16 D HA 0.124 4.764 4.640 0.000 0.000 0.212 16 D C 0.101 176.434 176.300 0.056 0.000 1.060 16 D CA 0.285 54.311 54.000 0.044 0.000 0.872 16 D CB 0.577 41.399 40.800 0.037 0.000 1.012 16 D HN 0.069 nan 8.370 nan 0.000 0.503 17 N N -0.711 118.028 118.700 0.066 0.000 2.825 17 N HA 0.455 5.195 4.740 0.000 0.000 0.253 17 N C -1.612 173.961 175.510 0.104 0.000 1.426 17 N CA -0.446 52.655 53.050 0.084 0.000 0.851 17 N CB 3.283 41.813 38.487 0.072 0.000 1.470 17 N HN -0.355 nan 8.380 nan 0.000 0.517 18 V N 1.096 121.099 119.914 0.148 0.000 2.716 18 V HA 0.103 4.223 4.120 0.000 0.000 0.284 18 V C -1.252 175.007 176.094 0.274 0.000 1.129 18 V CA -0.784 61.636 62.300 0.200 0.000 0.926 18 V CB 1.786 33.768 31.823 0.264 0.000 1.051 18 V HN 0.641 nan 8.190 nan 0.000 0.458 19 D N 4.793 125.329 120.400 0.226 0.000 2.225 19 D HA 0.634 5.274 4.640 0.000 0.000 0.248 19 D C -0.475 176.038 176.300 0.355 0.000 1.096 19 D CA 0.058 54.172 54.000 0.190 0.000 0.863 19 D CB 1.289 42.150 40.800 0.103 0.000 1.156 19 D HN 0.346 nan 8.370 nan 0.000 0.450 20 F N 1.034 121.017 119.950 0.055 0.000 2.790 20 F HA 0.672 5.199 4.527 0.000 0.000 0.337 20 F C -0.897 174.931 175.800 0.047 0.000 1.163 20 F CA -1.236 56.799 58.000 0.059 0.000 0.997 20 F CB 1.239 40.264 39.000 0.043 0.000 1.437 20 F HN 0.060 nan 8.300 nan 0.000 0.512 21 I N 2.617 123.418 120.570 0.384 0.000 2.500 21 I HA 0.305 4.475 4.170 0.000 0.000 0.286 21 I C -1.102 175.134 176.117 0.199 0.000 1.063 21 I CA -0.530 60.836 61.300 0.110 0.000 1.062 21 I CB 1.938 39.989 38.000 0.084 0.000 1.223 21 I HN 0.424 nan 8.210 nan 0.000 0.435 22 L N 5.531 126.848 121.223 0.157 0.000 2.375 22 L HA 0.610 4.950 4.340 0.000 0.000 0.271 22 L C -0.118 176.785 176.870 0.055 0.000 1.107 22 L CA -0.168 54.775 54.840 0.171 0.000 0.806 22 L CB 1.365 43.566 42.059 0.237 0.000 1.146 22 L HN 0.654 nan 8.230 nan 0.000 0.447 23 S N 0.828 116.557 115.700 0.048 0.000 2.542 23 S HA 0.237 4.708 4.470 0.000 0.000 0.276 23 S C -0.488 174.118 174.600 0.010 0.000 1.148 23 S CA -1.019 57.166 58.200 -0.025 0.000 0.886 23 S CB 1.416 64.611 63.200 -0.008 0.000 1.109 23 S HN 0.711 nan 8.310 nan 0.000 0.458 24 N N 0.039 118.732 118.700 -0.012 0.000 2.667 24 N HA -0.158 4.582 4.740 0.000 0.000 0.263 24 N C -0.582 174.953 175.510 0.042 0.000 1.038 24 N CA 1.068 54.123 53.050 0.009 0.000 0.749 24 N CB -1.303 37.190 38.487 0.011 0.000 0.892 24 N HN 1.075 nan 8.380 nan 0.000 0.546 25 V N -2.034 117.927 119.914 0.078 0.000 3.178 25 V HA 0.523 4.643 4.120 0.000 0.000 0.302 25 V C -0.329 175.861 176.094 0.160 0.000 1.262 25 V CA -1.270 61.099 62.300 0.115 0.000 1.030 25 V CB 2.017 33.920 31.823 0.134 0.000 1.074 25 V HN 0.188 nan 8.190 nan 0.000 0.438 26 D N 1.286 121.750 120.400 0.107 0.000 2.382 26 D HA 0.347 4.987 4.640 0.000 0.000 0.245 26 D C 0.941 177.291 176.300 0.084 0.000 1.120 26 D CA -0.564 53.496 54.000 0.100 0.000 0.890 26 D CB 1.032 41.860 40.800 0.046 0.000 1.201 26 D HN 0.524 nan 8.370 nan 0.000 0.433 27 L N 2.446 123.750 121.223 0.135 0.000 2.034 27 L HA -0.294 4.046 4.340 0.000 0.000 0.217 27 L C 2.075 178.892 176.870 -0.088 0.000 1.077 27 L CA 2.333 57.147 54.840 -0.042 0.000 0.769 27 L CB -0.916 41.169 42.059 0.042 0.000 0.890 27 L HN 0.611 nan 8.230 nan 0.000 0.435 28 A N -0.798 122.009 122.820 -0.023 0.000 1.883 28 A HA -0.317 4.003 4.320 0.000 0.000 0.217 28 A C 2.417 179.976 177.584 -0.042 0.000 1.186 28 A CA 2.495 54.513 52.037 -0.031 0.000 0.624 28 A CB -0.762 18.231 19.000 -0.011 0.000 0.822 28 A HN 0.672 nan 8.150 nan 0.000 0.444 29 M N -0.299 119.281 119.600 -0.033 0.000 2.175 29 M HA -0.015 4.465 4.480 0.000 0.000 0.264 29 M C 2.162 178.437 176.300 -0.042 0.000 1.063 29 M CA 1.806 57.092 55.300 -0.023 0.000 1.119 29 M CB -0.287 32.312 32.600 -0.003 0.000 1.377 29 M HN 0.345 nan 8.290 nan 0.000 0.415 30 A N 0.952 123.692 122.820 -0.134 0.000 1.892 30 A HA -0.280 4.041 4.320 0.000 0.000 0.218 30 A C 1.897 179.491 177.584 0.016 0.000 1.188 30 A CA 2.471 54.392 52.037 -0.194 0.000 0.631 30 A CB -1.381 17.186 19.000 -0.722 0.000 0.822 30 A HN 0.768 nan 8.150 nan 0.000 0.447 31 N N -0.754 117.931 118.700 -0.026 0.000 2.250 31 N HA -0.069 4.671 4.740 0.000 0.000 0.181 31 N C 1.758 177.237 175.510 -0.052 0.000 1.017 31 N CA 1.540 54.552 53.050 -0.064 0.000 0.866 31 N CB -0.213 38.175 38.487 -0.166 0.000 0.985 31 N HN 0.270 nan 8.380 nan 0.000 0.429 32 S N -0.103 115.578 115.700 -0.032 0.000 2.419 32 S HA -0.093 4.377 4.470 0.000 0.000 0.235 32 S C 1.631 176.237 174.600 0.009 0.000 1.019 32 S CA 1.009 59.199 58.200 -0.016 0.000 0.982 32 S CB -0.343 62.850 63.200 -0.011 0.000 0.789 32 S HN 0.483 nan 8.310 nan 0.000 0.490 33 L N 1.705 122.949 121.223 0.034 0.000 2.095 33 L HA 0.183 4.523 4.340 0.000 0.000 0.204 33 L C 2.156 179.073 176.870 0.079 0.000 1.080 33 L CA 1.548 56.425 54.840 0.062 0.000 0.759 33 L CB -0.645 41.463 42.059 0.082 0.000 0.914 33 L HN 0.053 nan 8.230 nan 0.000 0.439 34 R N -0.142 120.414 120.500 0.093 0.000 2.140 34 R HA -0.232 4.108 4.340 0.000 0.000 0.250 34 R C 2.377 178.694 176.300 0.028 0.000 1.150 34 R CA 2.309 58.456 56.100 0.079 0.000 0.966 34 R CB -0.171 30.153 30.300 0.039 0.000 0.869 34 R HN 0.452 nan 8.270 nan 0.000 0.445 35 R N -0.791 119.708 120.500 -0.000 0.000 2.093 35 R HA -0.000 4.340 4.340 0.000 0.000 0.224 35 R C 2.285 178.593 176.300 0.013 0.000 1.101 35 R CA 0.995 57.088 56.100 -0.012 0.000 0.979 35 R CB -0.047 30.235 30.300 -0.030 0.000 0.877 35 R HN 0.077 nan 8.270 nan 0.000 0.441 36 V N 1.383 121.311 119.914 0.024 0.000 2.427 36 V HA -0.221 3.899 4.120 0.000 0.000 0.248 36 V C 2.275 178.395 176.094 0.044 0.000 1.051 36 V CA 1.632 63.950 62.300 0.030 0.000 1.048 36 V CB -0.316 31.526 31.823 0.031 0.000 0.666 36 V HN 0.309 nan 8.190 nan 0.000 0.456 37 M N -0.860 118.774 119.600 0.057 0.000 2.099 37 M HA -0.155 4.325 4.480 0.000 0.000 0.262 37 M C 2.248 178.586 176.300 0.064 0.000 1.067 37 M CA 2.047 57.388 55.300 0.069 0.000 1.124 37 M CB -0.566 32.088 32.600 0.091 0.000 1.353 37 M HN 0.235 nan 8.290 nan 0.000 0.410 38 I N 0.295 120.897 120.570 0.054 0.000 2.145 38 I HA -0.326 3.844 4.170 0.000 0.000 0.244 38 I C 2.478 178.625 176.117 0.050 0.000 1.075 38 I CA 1.821 63.148 61.300 0.046 0.000 1.332 38 I CB -0.318 37.699 38.000 0.027 0.000 1.033 38 I HN 0.311 nan 8.210 nan 0.000 0.410 39 A N -1.059 121.786 122.820 0.041 0.000 2.055 39 A HA 0.109 4.429 4.320 0.000 0.000 0.205 39 A C 1.714 179.326 177.584 0.047 0.000 1.235 39 A CA 0.185 52.248 52.037 0.043 0.000 0.822 39 A CB 0.075 19.090 19.000 0.025 0.000 0.903 39 A HN 0.361 nan 8.150 nan 0.000 0.473 40 E N -0.363 119.862 120.200 0.040 0.000 2.624 40 E HA 0.306 4.656 4.350 0.000 0.000 0.210 40 E C -0.841 175.786 176.600 0.045 0.000 0.997 40 E CA -0.237 56.185 56.400 0.036 0.000 0.999 40 E CB 0.576 30.288 29.700 0.021 0.000 1.040 40 E HN 0.495 nan 8.360 nan 0.000 0.469 41 I N 3.108 123.711 120.570 0.055 0.000 2.352 41 I HA 0.151 4.321 4.170 0.000 0.000 0.290 41 I C -2.239 173.913 176.117 0.059 0.000 1.036 41 I CA -2.131 59.202 61.300 0.054 0.000 1.336 41 I CB 0.734 38.769 38.000 0.058 0.000 1.407 41 I HN -0.246 nan 8.210 nan 0.000 0.497 42 P HA 0.194 nan 4.420 nan 0.000 0.269 42 P C -0.445 176.880 177.300 0.041 0.000 1.215 42 P CA 0.048 63.156 63.100 0.013 0.000 0.780 42 P CB 0.851 32.529 31.700 -0.037 0.000 0.898 43 T N 0.805 115.408 114.554 0.082 0.000 2.693 43 T HA 0.525 4.875 4.350 0.000 0.000 0.304 43 T C -1.811 173.050 174.700 0.268 0.000 1.471 43 T CA -0.433 61.764 62.100 0.161 0.000 0.993 43 T CB 0.524 69.526 68.868 0.224 0.000 1.554 43 T HN 0.183 nan 8.240 nan 0.000 0.496 44 L N 1.596 122.960 121.223 0.236 0.000 2.346 44 L HA 0.950 5.290 4.340 0.000 0.000 0.276 44 L C -1.066 175.903 176.870 0.165 0.000 1.006 44 L CA -0.119 54.849 54.840 0.214 0.000 0.817 44 L CB 1.370 43.478 42.059 0.082 0.000 1.272 44 L HN 0.860 nan 8.230 nan 0.000 0.421 45 A N 4.424 127.321 122.820 0.128 0.000 2.594 45 A HA 0.587 4.907 4.320 0.000 0.000 0.296 45 A C -1.289 176.177 177.584 -0.197 0.000 1.061 45 A CA -0.612 51.305 52.037 -0.200 0.000 0.689 45 A CB 0.675 19.240 19.000 -0.724 0.000 1.280 45 A HN 0.580 nan 8.150 nan 0.000 0.406 46 I N 1.448 121.892 120.570 -0.211 0.000 2.668 46 I HA 0.101 4.271 4.170 0.000 0.000 0.285 46 I C 0.674 176.654 176.117 -0.228 0.000 1.168 46 I CA 1.164 62.367 61.300 -0.162 0.000 1.424 46 I CB 0.595 38.511 38.000 -0.140 0.000 1.377 46 I HN 0.717 nan 8.210 nan 0.000 0.560 47 D N 3.219 123.546 120.400 -0.122 0.000 2.582 47 D HA 0.207 4.847 4.640 0.000 0.000 0.246 47 D C -0.525 175.751 176.300 -0.041 0.000 1.334 47 D CA 0.041 53.989 54.000 -0.088 0.000 0.805 47 D CB 0.521 41.374 40.800 0.089 0.000 1.087 47 D HN 0.344 nan 8.370 nan 0.000 0.499 48 S N -0.457 115.207 115.700 -0.061 0.000 2.548 48 S HA 0.591 5.061 4.470 0.000 0.000 0.278 48 S C -2.004 172.562 174.600 -0.058 0.000 1.150 48 S CA -0.537 57.632 58.200 -0.051 0.000 0.907 48 S CB 1.219 64.379 63.200 -0.066 0.000 1.108 48 S HN -0.117 nan 8.310 nan 0.000 0.459 49 V N 3.865 123.757 119.914 -0.037 0.000 2.612 49 V HA 0.527 4.647 4.120 0.000 0.000 0.301 49 V C -1.260 174.826 176.094 -0.013 0.000 1.059 49 V CA -0.709 61.573 62.300 -0.030 0.000 0.886 49 V CB 1.977 33.786 31.823 -0.023 0.000 1.007 49 V HN 0.879 nan 8.190 nan 0.000 0.426 50 E N 3.099 123.295 120.200 -0.007 0.000 2.151 50 E HA 0.612 4.962 4.350 0.000 0.000 0.275 50 E C -0.886 175.720 176.600 0.009 0.000 0.936 50 E CA -0.483 55.920 56.400 0.005 0.000 0.777 50 E CB 2.312 32.018 29.700 0.011 0.000 1.108 50 E HN 0.382 nan 8.360 nan 0.000 0.401 51 V N 3.562 123.484 119.914 0.013 0.000 2.328 51 V HA 0.095 4.215 4.120 0.000 0.000 0.278 51 V C 1.127 177.231 176.094 0.017 0.000 1.021 51 V CA -0.222 62.087 62.300 0.014 0.000 0.838 51 V CB 1.267 33.099 31.823 0.015 0.000 0.999 51 V HN 0.832 nan 8.190 nan 0.000 0.447 52 E N 3.639 123.851 120.200 0.020 0.000 2.051 52 E HA -0.015 4.335 4.350 0.000 0.000 0.189 52 E C 0.193 176.808 176.600 0.024 0.000 0.979 52 E CA 0.940 57.353 56.400 0.022 0.000 0.803 52 E CB 0.430 30.145 29.700 0.025 0.000 0.761 52 E HN 0.660 nan 8.360 nan 0.000 0.451 53 T N 0.308 114.878 114.554 0.026 0.000 2.952 53 T HA 0.335 4.685 4.350 0.000 0.000 0.305 53 T C -1.429 173.282 174.700 0.019 0.000 1.064 53 T CA -0.826 61.291 62.100 0.027 0.000 1.008 53 T CB 1.510 70.405 68.868 0.044 0.000 1.078 53 T HN 0.045 nan 8.240 nan 0.000 0.459 54 N N 1.178 119.883 118.700 0.008 0.000 2.664 54 N HA 0.258 4.998 4.740 0.000 0.000 0.268 54 N C -0.133 175.364 175.510 -0.022 0.000 1.222 54 N CA -0.430 52.615 53.050 -0.008 0.000 0.805 54 N CB 1.225 39.708 38.487 -0.007 0.000 1.399 54 N HN 0.454 nan 8.380 nan 0.000 0.547 55 T N 0.325 114.857 114.554 -0.035 0.000 3.069 55 T HA 0.126 4.476 4.350 0.000 0.000 0.252 55 T C 0.737 175.391 174.700 -0.076 0.000 1.053 55 T CA 0.088 62.158 62.100 -0.050 0.000 0.964 55 T CB -0.022 68.809 68.868 -0.062 0.000 1.005 55 T HN 0.413 nan 8.240 nan 0.000 0.532 56 T N 1.408 115.916 114.554 -0.078 0.000 2.701 56 T HA -0.017 4.333 4.350 0.000 0.000 0.354 56 T C 1.378 176.018 174.700 -0.099 0.000 1.085 56 T CA 0.306 62.351 62.100 -0.090 0.000 1.094 56 T CB 0.485 69.307 68.868 -0.076 0.000 1.010 56 T HN -0.058 nan 8.240 nan 0.000 0.548 57 V N 2.294 122.138 119.914 -0.117 0.000 3.649 57 V HA 0.269 4.389 4.120 0.000 0.000 0.275 57 V C 0.296 176.273 176.094 -0.194 0.000 1.281 57 V CA 0.645 62.867 62.300 -0.131 0.000 1.143 57 V CB -0.488 31.262 31.823 -0.122 0.000 0.892 57 V HN 0.440 nan 8.190 nan 0.000 0.441 58 L N 0.450 121.542 121.223 -0.219 0.000 2.325 58 L HA 0.724 5.064 4.340 0.000 0.000 0.278 58 L C 0.415 177.179 176.870 -0.176 0.000 1.023 58 L CA -0.473 54.166 54.840 -0.335 0.000 0.811 58 L CB 1.507 43.352 42.059 -0.357 0.000 1.249 58 L HN 0.110 nan 8.230 nan 0.000 0.431 59 A N 1.178 123.907 122.820 -0.150 0.000 2.313 59 A HA 0.183 4.503 4.320 0.000 0.000 0.261 59 A C 0.584 178.203 177.584 0.059 0.000 1.090 59 A CA -0.362 51.660 52.037 -0.026 0.000 0.807 59 A CB 0.257 19.262 19.000 0.009 0.000 1.055 59 A HN 0.846 nan 8.150 nan 0.000 0.492 60 D N 0.328 120.760 120.400 0.053 0.000 2.097 60 D HA -0.153 4.487 4.640 0.000 0.000 0.197 60 D C 1.833 178.188 176.300 0.092 0.000 0.984 60 D CA 1.697 55.732 54.000 0.059 0.000 0.826 60 D CB -0.210 40.612 40.800 0.036 0.000 0.973 60 D HN 0.816 nan 8.370 nan 0.000 0.460 61 E N 0.607 120.864 120.200 0.096 0.000 2.204 61 E HA -0.172 4.179 4.350 0.000 0.000 0.194 61 E C 2.131 178.828 176.600 0.161 0.000 0.989 61 E CA 0.390 56.847 56.400 0.095 0.000 0.824 61 E CB -0.806 28.927 29.700 0.057 0.000 0.756 61 E HN 0.364 nan 8.360 nan 0.000 0.477 62 F N 1.651 121.619 119.950 0.030 0.000 2.084 62 F HA -0.177 4.350 4.527 0.000 0.000 0.296 62 F C 2.272 178.107 175.800 0.058 0.000 1.111 62 F CA 1.013 59.046 58.000 0.054 0.000 1.224 62 F CB 0.048 39.064 39.000 0.026 0.000 0.991 62 F HN -0.141 nan 8.300 nan 0.000 0.471 63 I N 1.245 122.036 120.570 0.369 0.000 2.118 63 I HA -0.340 3.830 4.170 0.000 0.000 0.241 63 I C 2.837 179.003 176.117 0.081 0.000 1.070 63 I CA 1.648 63.069 61.300 0.202 0.000 1.327 63 I CB -2.120 35.947 38.000 0.112 0.000 1.034 63 I HN 0.276 nan 8.210 nan 0.000 0.405 64 A N -0.273 122.591 122.820 0.073 0.000 1.986 64 A HA -0.287 4.033 4.320 0.000 0.000 0.220 64 A C 2.381 179.972 177.584 0.012 0.000 1.171 64 A CA 2.092 54.145 52.037 0.026 0.000 0.640 64 A CB -1.170 17.849 19.000 0.032 0.000 0.811 64 A HN 0.649 nan 8.150 nan 0.000 0.451 65 H N -0.779 118.249 119.070 -0.070 0.000 2.372 65 H HA 0.018 4.574 4.556 0.000 0.000 0.301 65 H C 2.322 177.576 175.328 -0.123 0.000 1.065 65 H CA 1.168 57.151 56.048 -0.107 0.000 1.364 65 H CB -0.020 29.663 29.762 -0.131 0.000 1.406 65 H HN 0.458 nan 8.280 nan 0.000 0.521 66 R N 0.271 120.617 120.500 -0.257 0.000 2.091 66 R HA -0.116 4.224 4.340 0.000 0.000 0.238 66 R C 2.759 178.941 176.300 -0.196 0.000 1.136 66 R CA 1.394 57.319 56.100 -0.291 0.000 0.959 66 R CB -0.192 30.025 30.300 -0.139 0.000 0.856 66 R HN 0.312 nan 8.270 nan 0.000 0.437 67 L N -0.413 120.736 121.223 -0.122 0.000 2.079 67 L HA -0.139 4.202 4.340 0.000 0.000 0.210 67 L C 2.554 179.327 176.870 -0.162 0.000 1.081 67 L CA 1.486 56.260 54.840 -0.110 0.000 0.752 67 L CB -0.779 41.236 42.059 -0.074 0.000 0.896 67 L HN 0.377 nan 8.230 nan 0.000 0.433 68 G N -0.176 108.497 108.800 -0.212 0.000 2.470 68 G HA2 -0.173 3.787 3.960 0.000 0.000 0.220 68 G HA3 -0.173 3.787 3.960 0.000 0.000 0.220 68 G C 1.523 176.241 174.900 -0.304 0.000 1.121 68 G CA 0.421 45.337 45.100 -0.307 0.000 0.766 68 G HN 0.309 nan 8.290 nan 0.000 0.553 69 L N 0.737 121.797 121.223 -0.272 0.000 2.558 69 L HA 0.222 4.562 4.340 0.000 0.000 0.225 69 L C 0.228 177.006 176.870 -0.153 0.000 1.128 69 L CA -0.452 54.254 54.840 -0.223 0.000 0.868 69 L CB -0.029 41.875 42.059 -0.258 0.000 1.006 69 L HN 0.040 nan 8.230 nan 0.000 0.454 70 I N 2.486 122.975 120.570 -0.136 0.000 2.505 70 I HA 0.129 4.299 4.170 0.000 0.000 0.287 70 I C -1.938 174.140 176.117 -0.067 0.000 1.104 70 I CA -2.821 58.433 61.300 -0.076 0.000 1.387 70 I CB -0.137 37.829 38.000 -0.057 0.000 1.404 70 I HN -0.149 nan 8.210 nan 0.000 0.528 71 P HA 0.350 nan 4.420 nan 0.000 0.276 71 P C -0.774 176.524 177.300 -0.003 0.000 1.230 71 P CA -0.266 62.820 63.100 -0.024 0.000 0.776 71 P CB 1.048 32.746 31.700 -0.003 0.000 0.888 72 L N 1.733 122.958 121.223 0.003 0.000 2.381 72 L HA 0.371 4.711 4.340 0.000 0.000 0.268 72 L C 0.461 177.349 176.870 0.030 0.000 0.997 72 L CA -1.329 53.518 54.840 0.013 0.000 0.818 72 L CB 2.086 44.141 42.059 -0.007 0.000 1.310 72 L HN 0.299 nan 8.230 nan 0.000 0.416 73 Q N 0.956 120.785 119.800 0.049 0.000 2.326 73 Q HA 0.007 4.347 4.340 0.000 0.000 0.314 73 Q C -0.064 175.959 176.000 0.038 0.000 1.091 73 Q CA 0.841 56.681 55.803 0.062 0.000 0.974 73 Q CB 0.717 29.527 28.738 0.120 0.000 1.220 73 Q HN 0.633 nan 8.270 nan 0.000 0.398 74 S N 2.967 118.692 115.700 0.042 0.000 2.998 74 S HA 0.040 4.510 4.470 0.000 0.000 0.256 74 S C 0.537 175.153 174.600 0.026 0.000 0.970 74 S CA 0.074 58.293 58.200 0.032 0.000 1.238 74 S CB -0.049 63.180 63.200 0.048 0.000 1.170 74 S HN 0.783 nan 8.310 nan 0.000 0.663 75 M N 2.303 121.922 119.600 0.032 0.000 2.108 75 M HA -0.001 4.479 4.480 0.000 0.000 0.261 75 M C -0.170 176.139 176.300 0.014 0.000 1.066 75 M CA 1.949 57.264 55.300 0.026 0.000 1.107 75 M CB -0.114 32.507 32.600 0.034 0.000 1.356 75 M HN -0.125 nan 8.290 nan 0.000 0.406 76 D N 0.346 120.753 120.400 0.012 0.000 3.168 76 D HA 0.150 4.790 4.640 0.000 0.000 0.255 76 D C 0.626 176.916 176.300 -0.018 0.000 1.314 76 D CA 0.118 54.118 54.000 -0.000 0.000 0.900 76 D CB 0.034 40.836 40.800 0.004 0.000 1.072 76 D HN 0.356 nan 8.370 nan 0.000 0.487 77 I N 0.132 120.687 120.570 -0.025 0.000 3.645 77 I HA 0.006 4.176 4.170 0.000 0.000 0.300 77 I C 1.496 177.565 176.117 -0.080 0.000 1.260 77 I CA 0.556 61.825 61.300 -0.052 0.000 1.365 77 I CB 0.259 38.233 38.000 -0.044 0.000 1.077 77 I HN -0.108 nan 8.210 nan 0.000 0.439 78 E N 0.050 120.217 120.200 -0.056 0.000 2.463 78 E HA -0.184 4.167 4.350 0.000 0.000 0.201 78 E C 1.167 177.733 176.600 -0.057 0.000 1.045 78 E CA 0.642 57.005 56.400 -0.062 0.000 0.872 78 E CB -0.052 29.628 29.700 -0.033 0.000 0.797 78 E HN 0.585 nan 8.360 nan 0.000 0.538 79 Q N 0.029 119.801 119.800 -0.047 0.000 2.155 79 Q HA 0.189 4.529 4.340 0.000 0.000 0.220 79 Q C -0.895 175.082 176.000 -0.039 0.000 0.819 79 Q CA -0.328 55.456 55.803 -0.032 0.000 1.032 79 Q CB 0.813 29.541 28.738 -0.017 0.000 1.151 79 Q HN 0.055 nan 8.270 nan 0.000 0.487 80 L N 1.123 122.305 121.223 -0.067 0.000 2.307 80 L HA 0.375 4.715 4.340 0.000 0.000 0.284 80 L C -0.488 176.304 176.870 -0.130 0.000 1.023 80 L CA -0.303 54.491 54.840 -0.077 0.000 0.810 80 L CB 1.241 43.252 42.059 -0.080 0.000 1.231 80 L HN -0.112 nan 8.230 nan 0.000 0.423 81 E N 3.264 123.413 120.200 -0.086 0.000 2.277 81 E HA 0.146 4.496 4.350 0.000 0.000 0.274 81 E C -1.097 175.431 176.600 -0.119 0.000 1.022 81 E CA -0.413 55.942 56.400 -0.075 0.000 0.853 81 E CB 0.770 30.469 29.700 -0.002 0.000 1.086 81 E HN 0.446 nan 8.360 nan 0.000 0.397 82 Y N 1.164 121.436 120.300 -0.046 0.000 2.805 82 Y HA -0.146 4.404 4.550 0.000 0.000 0.331 82 Y C 1.984 177.848 175.900 -0.061 0.000 1.241 82 Y CA 0.530 58.589 58.100 -0.069 0.000 1.546 82 Y CB 0.351 38.751 38.460 -0.099 0.000 1.248 82 Y HN 0.507 nan 8.280 nan 0.000 0.559 83 S N 2.716 118.490 115.700 0.123 0.000 2.441 83 S HA -0.248 4.222 4.470 0.000 0.000 0.242 83 S C 2.112 176.721 174.600 0.014 0.000 1.018 83 S CA 1.949 60.189 58.200 0.067 0.000 0.988 83 S CB -0.151 63.099 63.200 0.085 0.000 0.778 83 S HN 0.797 nan 8.310 nan 0.000 0.498 84 R N -0.369 120.133 120.500 0.003 0.000 2.223 84 R HA 0.134 4.474 4.340 0.000 0.000 0.198 84 R C 0.784 177.015 176.300 -0.114 0.000 0.984 84 R CA 1.032 57.096 56.100 -0.060 0.000 1.018 84 R CB -0.401 29.852 30.300 -0.079 0.000 0.945 84 R HN 0.240 nan 8.270 nan 0.000 0.479 85 D N 1.397 121.745 120.400 -0.086 0.000 2.347 85 D HA -0.033 4.608 4.640 0.000 0.000 0.215 85 D C 0.695 176.812 176.300 -0.304 0.000 0.976 85 D CA 0.435 54.334 54.000 -0.169 0.000 0.884 85 D CB 0.032 40.811 40.800 -0.036 0.000 0.915 85 D HN 0.263 nan 8.370 nan 0.000 0.526 86 C N -0.069 119.113 119.300 -0.197 0.000 2.466 86 C HA 0.310 4.770 4.460 0.000 0.000 0.379 86 C C 1.420 176.273 174.990 -0.229 0.000 1.251 86 C CA -0.713 58.211 59.018 -0.156 0.000 2.263 86 C CB -0.602 27.143 27.740 0.009 0.000 2.511 86 C HN 0.120 nan 8.230 nan 0.000 0.573 87 F N 2.976 122.934 119.950 0.013 0.000 2.811 87 F HA 0.143 4.670 4.527 0.000 0.000 0.301 87 F C 1.983 177.783 175.800 0.002 0.000 1.151 87 F CA 0.002 58.006 58.000 0.007 0.000 1.412 87 F CB -0.812 38.190 39.000 0.004 0.000 1.113 87 F HN 0.863 nan 8.300 nan 0.000 0.579 88 C N -0.312 119.054 119.300 0.109 0.000 2.633 88 C HA 0.280 4.740 4.460 0.000 0.000 0.345 88 C C 0.584 175.592 174.990 0.031 0.000 1.384 88 C CA -1.070 57.985 59.018 0.061 0.000 2.418 88 C CB 0.451 28.204 27.740 0.021 0.000 2.425 88 C HN 0.499 nan 8.230 nan 0.000 0.705 89 E N 1.192 121.396 120.200 0.008 0.000 2.167 89 E HA 0.266 4.616 4.350 0.000 0.000 0.284 89 E C 0.273 176.863 176.600 -0.017 0.000 1.016 89 E CA 0.165 56.567 56.400 0.002 0.000 0.817 89 E CB 0.504 30.201 29.700 -0.005 0.000 1.080 89 E HN 0.871 nan 8.360 nan 0.000 0.397 90 D N 1.859 122.262 120.400 0.004 0.000 4.529 90 D HA -0.269 4.371 4.640 0.000 0.000 0.151 90 D C -0.623 175.716 176.300 0.064 0.000 0.685 90 D CA 2.323 56.342 54.000 0.032 0.000 1.198 90 D CB -0.939 39.878 40.800 0.029 0.000 0.658 90 D HN 0.844 nan 8.370 nan 0.000 0.542 91 H N 0.160 119.242 119.070 0.021 0.000 2.949 91 H HA 0.699 5.255 4.556 0.000 0.000 0.356 91 H C 0.398 175.739 175.328 0.022 0.000 1.212 91 H CA -0.075 55.986 56.048 0.022 0.000 1.136 91 H CB 1.455 31.231 29.762 0.024 0.000 1.869 91 H HN 1.003 nan 8.280 nan 0.000 0.556 92 C N -0.711 118.612 119.300 0.039 0.000 3.279 92 C HA 0.287 4.747 4.460 0.000 0.000 0.362 92 C C 0.281 175.314 174.990 0.072 0.000 1.706 92 C CA -0.333 58.688 59.018 0.004 0.000 1.128 92 C CB 0.728 28.459 27.740 -0.015 0.000 1.990 92 C HN 0.895 nan 8.230 nan 0.000 0.416 93 D N -0.029 120.397 120.400 0.044 0.000 2.348 93 D HA 0.084 4.724 4.640 0.000 0.000 0.211 93 D C 1.402 177.722 176.300 0.033 0.000 0.998 93 D CA 0.673 54.698 54.000 0.042 0.000 0.873 93 D CB 0.152 40.969 40.800 0.028 0.000 0.925 93 D HN 0.483 nan 8.370 nan 0.000 0.524 94 K N -0.240 120.181 120.400 0.036 0.000 2.400 94 K HA 0.022 4.342 4.320 0.000 0.000 0.194 94 K C 1.592 178.206 176.600 0.024 0.000 1.033 94 K CA 0.332 56.637 56.287 0.030 0.000 1.021 94 K CB 0.481 33.006 32.500 0.041 0.000 0.808 94 K HN 0.186 nan 8.250 nan 0.000 0.505 95 C N -1.405 117.919 119.300 0.040 0.000 3.525 95 C HA 0.406 4.866 4.460 0.000 0.000 0.289 95 C C 0.066 175.090 174.990 0.057 0.000 1.496 95 C CA -0.724 58.317 59.018 0.040 0.000 1.804 95 C CB -0.707 27.066 27.740 0.055 0.000 2.708 95 C HN 0.106 nan 8.230 nan 0.000 0.642 96 S N -0.158 115.577 115.700 0.058 0.000 2.586 96 S HA 0.548 5.019 4.470 0.000 0.000 0.296 96 S C -1.239 173.386 174.600 0.041 0.000 1.120 96 S CA -0.262 57.975 58.200 0.063 0.000 0.927 96 S CB 0.621 63.902 63.200 0.134 0.000 1.114 96 S HN 0.447 nan 8.310 nan 0.000 0.453 97 V N 3.296 123.215 119.914 0.008 0.000 2.607 97 V HA 0.535 4.655 4.120 0.000 0.000 0.289 97 V C 0.057 176.141 176.094 -0.017 0.000 1.053 97 V CA -0.487 61.807 62.300 -0.010 0.000 0.996 97 V CB 1.516 33.317 31.823 -0.036 0.000 0.995 97 V HN 0.818 nan 8.190 nan 0.000 0.476 98 V N 6.088 125.997 119.914 -0.008 0.000 2.417 98 V HA 0.520 4.640 4.120 0.000 0.000 0.291 98 V C -0.372 175.712 176.094 -0.017 0.000 1.024 98 V CA -0.542 61.744 62.300 -0.023 0.000 0.861 98 V CB 1.363 33.194 31.823 0.014 0.000 0.985 98 V HN 0.591 nan 8.190 nan 0.000 0.436 99 L N 3.721 124.929 121.223 -0.024 0.000 2.342 99 L HA 0.761 5.101 4.340 0.000 0.000 0.271 99 L C 0.286 177.154 176.870 -0.005 0.000 1.008 99 L CA 0.004 54.836 54.840 -0.012 0.000 0.818 99 L CB 2.184 44.233 42.059 -0.016 0.000 1.296 99 L HN 0.596 nan 8.230 nan 0.000 0.427 100 T N 2.349 116.908 114.554 0.008 0.000 2.912 100 T HA 0.749 5.099 4.350 0.000 0.000 0.288 100 T C -1.370 173.341 174.700 0.019 0.000 1.030 100 T CA -0.377 61.732 62.100 0.014 0.000 1.020 100 T CB 1.717 70.597 68.868 0.019 0.000 1.056 100 T HN 0.367 nan 8.240 nan 0.000 0.480 101 L N 3.432 124.667 121.223 0.020 0.000 2.441 101 L HA 0.460 4.800 4.340 0.000 0.000 0.270 101 L C -1.240 175.650 176.870 0.034 0.000 0.973 101 L CA -0.225 54.631 54.840 0.027 0.000 0.842 101 L CB 1.467 43.537 42.059 0.019 0.000 1.239 101 L HN 0.575 nan 8.230 nan 0.000 0.406 102 Q N 4.560 124.387 119.800 0.045 0.000 2.356 102 Q HA 0.926 5.267 4.340 0.000 0.000 0.270 102 Q C -1.268 174.777 176.000 0.076 0.000 1.058 102 Q CA -0.984 54.855 55.803 0.060 0.000 0.802 102 Q CB 2.766 31.539 28.738 0.058 0.000 1.303 102 Q HN 0.729 nan 8.270 nan 0.000 0.444 103 A N 2.072 124.950 122.820 0.097 0.000 2.574 103 A HA 0.841 5.161 4.320 0.000 0.000 0.297 103 A C -2.021 175.670 177.584 0.178 0.000 1.062 103 A CA -0.562 51.544 52.037 0.114 0.000 0.686 103 A CB 1.658 20.693 19.000 0.058 0.000 1.285 103 A HN 0.647 nan 8.150 nan 0.000 0.403 104 F N 0.699 120.652 119.950 0.006 0.000 2.619 104 F HA 0.644 5.171 4.527 0.000 0.000 0.308 104 F C 0.299 176.101 175.800 0.004 0.000 1.097 104 F CA -0.033 57.969 58.000 0.003 0.000 0.953 104 F CB 2.099 41.102 39.000 0.004 0.000 1.287 104 F HN 0.844 nan 8.300 nan 0.000 0.446 105 G N 3.413 111.943 108.800 -0.451 0.000 2.504 105 G HA2 0.375 4.335 3.960 0.000 0.000 0.326 105 G HA3 0.375 4.335 3.960 0.000 0.000 0.326 105 G C -0.211 174.675 174.900 -0.024 0.000 1.073 105 G CA -0.170 44.811 45.100 -0.197 0.000 1.030 105 G HN 0.766 nan 8.290 nan 0.000 0.448 106 E N 1.996 122.304 120.200 0.179 0.000 2.094 106 E HA 0.034 4.384 4.350 0.000 0.000 0.193 106 E C 2.052 178.734 176.600 0.136 0.000 0.950 106 E CA 0.567 57.131 56.400 0.273 0.000 0.842 106 E CB 0.091 29.932 29.700 0.236 0.000 0.816 106 E HN 0.530 nan 8.360 nan 0.000 0.465 107 S N 0.792 116.543 115.700 0.085 0.000 2.549 107 S HA -0.063 4.407 4.470 0.000 0.000 0.278 107 S C 1.054 175.673 174.600 0.030 0.000 1.344 107 S CA -0.108 58.122 58.200 0.051 0.000 1.025 107 S CB 0.656 63.881 63.200 0.041 0.000 0.851 107 S HN 0.183 nan 8.310 nan 0.000 0.530 108 E N 1.104 121.318 120.200 0.023 0.000 2.033 108 E HA -0.027 4.323 4.350 0.000 0.000 0.189 108 E C 1.435 178.035 176.600 0.001 0.000 0.979 108 E CA 1.093 57.501 56.400 0.012 0.000 0.802 108 E CB -0.444 29.265 29.700 0.014 0.000 0.763 108 E HN 0.868 nan 8.360 nan 0.000 0.449 109 S N -0.199 115.505 115.700 0.006 0.000 2.634 109 S HA 0.129 4.599 4.470 0.000 0.000 0.254 109 S C 0.455 175.054 174.600 -0.002 0.000 1.299 109 S CA -0.423 57.779 58.200 0.003 0.000 0.974 109 S CB 0.949 64.155 63.200 0.010 0.000 1.001 109 S HN -0.072 nan 8.310 nan 0.000 0.584 110 T N 1.470 116.021 114.554 -0.004 0.000 2.829 110 T HA 0.527 4.877 4.350 0.000 0.000 0.282 110 T C -0.541 174.155 174.700 -0.007 0.000 0.990 110 T CA -0.351 61.739 62.100 -0.018 0.000 1.028 110 T CB 1.028 69.883 68.868 -0.022 0.000 0.951 110 T HN 0.695 nan 8.240 nan 0.000 0.460 111 T N 4.367 118.909 114.554 -0.020 0.000 2.771 111 T HA 0.349 4.699 4.350 0.000 0.000 0.281 111 T C 0.256 174.940 174.700 -0.026 0.000 0.982 111 T CA -0.689 61.411 62.100 0.000 0.000 0.978 111 T CB 0.432 69.301 68.868 0.001 0.000 0.930 111 T HN 0.488 nan 8.240 nan 0.000 0.447 112 N N 1.184 119.879 118.700 -0.008 0.000 2.524 112 N HA 0.476 5.216 4.740 0.000 0.000 0.283 112 N C -0.815 174.588 175.510 -0.179 0.000 1.142 112 N CA -0.718 52.242 53.050 -0.149 0.000 0.984 112 N CB 1.122 39.474 38.487 -0.226 0.000 1.155 112 N HN 0.263 nan 8.380 nan 0.000 0.467 113 V N 2.791 122.534 119.914 -0.285 0.000 2.347 113 V HA 0.329 4.449 4.120 0.000 0.000 0.280 113 V C -0.875 175.047 176.094 -0.287 0.000 1.021 113 V CA -0.488 61.710 62.300 -0.171 0.000 0.847 113 V CB -0.223 31.541 31.823 -0.098 0.000 0.990 113 V HN 0.561 nan 8.190 nan 0.000 0.444 114 Y N 1.670 121.975 120.300 0.010 0.000 2.650 114 Y HA 0.353 4.903 4.550 0.000 0.000 0.331 114 Y C 1.639 177.543 175.900 0.006 0.000 1.082 114 Y CA -0.356 57.749 58.100 0.007 0.000 1.171 114 Y CB 1.936 40.401 38.460 0.007 0.000 1.326 114 Y HN 0.589 nan 8.280 nan 0.000 0.513 115 S N -0.367 115.446 115.700 0.187 0.000 2.461 115 S HA -0.138 4.333 4.470 0.000 0.000 0.228 115 S C 1.571 176.227 174.600 0.093 0.000 1.005 115 S CA 0.870 59.129 58.200 0.098 0.000 0.942 115 S CB -0.461 62.777 63.200 0.063 0.000 0.776 115 S HN 0.770 nan 8.310 nan 0.000 0.514 116 K N 1.580 122.041 120.400 0.102 0.000 2.228 116 K HA -0.181 4.139 4.320 0.000 0.000 0.205 116 K C 0.453 177.096 176.600 0.073 0.000 1.045 116 K CA 1.793 58.118 56.287 0.065 0.000 0.931 116 K CB -0.617 31.898 32.500 0.025 0.000 0.727 116 K HN 0.225 nan 8.250 nan 0.000 0.458 117 D N 1.007 121.467 120.400 0.100 0.000 2.352 117 D HA 0.038 4.678 4.640 0.000 0.000 0.232 117 D C 0.065 176.401 176.300 0.061 0.000 1.055 117 D CA 0.456 54.506 54.000 0.084 0.000 0.891 117 D CB -0.062 40.798 40.800 0.100 0.000 0.897 117 D HN 0.251 nan 8.370 nan 0.000 0.529 118 L N 1.266 122.523 121.223 0.057 0.000 2.278 118 L HA 0.173 4.513 4.340 0.000 0.000 0.287 118 L C -0.214 176.683 176.870 0.046 0.000 1.072 118 L CA -0.588 54.277 54.840 0.042 0.000 0.819 118 L CB 1.403 43.481 42.059 0.031 0.000 1.176 118 L HN -0.258 nan 8.230 nan 0.000 0.435 119 V N 4.431 124.367 119.914 0.038 0.000 2.383 119 V HA 0.305 4.425 4.120 0.000 0.000 0.275 119 V C 0.363 176.474 176.094 0.027 0.000 1.036 119 V CA -0.758 61.565 62.300 0.039 0.000 0.889 119 V CB 0.998 32.841 31.823 0.034 0.000 0.985 119 V HN 0.422 nan 8.190 nan 0.000 0.459 120 I N 4.263 124.849 120.570 0.027 0.000 2.696 120 I HA 0.145 4.316 4.170 0.000 0.000 0.284 120 I C 0.807 176.932 176.117 0.013 0.000 1.129 120 I CA 0.685 61.988 61.300 0.004 0.000 1.410 120 I CB 1.148 39.137 38.000 -0.019 0.000 1.399 120 I HN 0.388 nan 8.210 nan 0.000 0.579 121 V N 3.787 123.708 119.914 0.011 0.000 3.265 121 V HA 0.223 4.343 4.120 0.000 0.000 0.346 121 V C -0.257 175.851 176.094 0.023 0.000 1.447 121 V CA 0.162 62.474 62.300 0.020 0.000 1.179 121 V CB -0.220 31.616 31.823 0.022 0.000 1.103 121 V HN 0.895 nan 8.190 nan 0.000 0.530 122 S N -0.774 114.937 115.700 0.018 0.000 2.625 122 S HA 0.519 4.989 4.470 0.000 0.000 0.271 122 S C -0.974 173.634 174.600 0.015 0.000 1.161 122 S CA -0.713 57.501 58.200 0.025 0.000 0.820 122 S CB 2.044 65.265 63.200 0.036 0.000 1.137 122 S HN 0.145 nan 8.310 nan 0.000 0.470 123 N N 1.223 119.934 118.700 0.018 0.000 2.402 123 N HA 0.228 4.968 4.740 0.000 0.000 0.252 123 N C 0.904 176.417 175.510 0.005 0.000 1.118 123 N CA -0.601 52.457 53.050 0.013 0.000 0.945 123 N CB -0.279 38.217 38.487 0.015 0.000 1.147 123 N HN 0.678 nan 8.380 nan 0.000 0.495 124 L N 2.986 124.207 121.223 -0.003 0.000 2.549 124 L HA -0.100 4.241 4.340 0.000 0.000 0.230 124 L C 0.765 177.635 176.870 -0.000 0.000 1.162 124 L CA 0.193 55.026 54.840 -0.012 0.000 0.834 124 L CB -0.797 41.247 42.059 -0.024 0.000 0.947 124 L HN 0.677 nan 8.230 nan 0.000 0.452 125 M N -0.573 119.032 119.600 0.008 0.000 2.237 125 M HA -0.234 4.246 4.480 0.000 0.000 0.198 125 M C 1.130 177.438 176.300 0.013 0.000 0.321 125 M CA 0.981 56.287 55.300 0.010 0.000 0.398 125 M CB -3.095 29.510 32.600 0.008 0.000 1.251 125 M HN 0.477 nan 8.290 nan 0.000 0.921 126 G N 0.997 109.809 108.800 0.020 0.000 2.393 126 G HA2 -0.333 3.627 3.960 0.000 0.000 0.304 126 G HA3 -0.333 3.627 3.960 0.000 0.000 0.304 126 G C 0.538 175.455 174.900 0.028 0.000 0.977 126 G CA 1.124 46.242 45.100 0.031 0.000 0.803 126 G HN 0.836 nan 8.290 nan 0.000 0.511 127 R N -0.346 120.164 120.500 0.016 0.000 2.449 127 R HA 0.172 4.512 4.340 0.000 0.000 0.296 127 R C 0.199 176.511 176.300 0.020 0.000 1.047 127 R CA -0.339 55.768 56.100 0.012 0.000 1.018 127 R CB 0.307 30.606 30.300 -0.003 0.000 0.962 127 R HN 0.174 nan 8.270 nan 0.000 0.428 128 N N 5.211 123.935 118.700 0.039 0.000 2.508 128 N HA 0.089 4.829 4.740 0.000 0.000 0.253 128 N C -0.643 174.892 175.510 0.041 0.000 1.145 128 N CA -0.310 52.789 53.050 0.082 0.000 0.973 128 N CB 0.190 38.729 38.487 0.087 0.000 1.305 128 N HN 0.636 nan 8.380 nan 0.000 0.506 129 I N -1.097 119.450 120.570 -0.039 0.000 3.004 129 I HA 0.710 4.880 4.170 0.000 0.000 0.305 129 I C 0.637 176.607 176.117 -0.244 0.000 1.312 129 I CA -0.372 60.879 61.300 -0.081 0.000 0.992 129 I CB 1.538 39.508 38.000 -0.050 0.000 1.282 129 I HN 0.472 nan 8.210 nan 0.000 0.449 130 G N 3.135 111.836 108.800 -0.164 0.000 2.259 130 G HA2 -0.166 3.794 3.960 0.000 0.000 0.217 130 G HA3 -0.166 3.794 3.960 0.000 0.000 0.217 130 G C 0.122 174.937 174.900 -0.141 0.000 1.001 130 G CA 0.008 44.999 45.100 -0.181 0.000 0.627 130 G HN 0.973 nan 8.290 nan 0.000 0.501 131 H N 2.220 121.295 119.070 0.009 0.000 2.646 131 H HA 0.350 4.906 4.556 0.000 0.000 0.325 131 H C -2.243 173.088 175.328 0.006 0.000 1.075 131 H CA -1.478 54.574 56.048 0.008 0.000 1.421 131 H CB 0.834 30.601 29.762 0.008 0.000 1.461 131 H HN 0.115 nan 8.280 nan 0.000 0.525 132 P HA -0.121 nan 4.420 nan 0.000 0.259 132 P C 0.246 177.592 177.300 0.077 0.000 1.163 132 P CA 0.399 63.542 63.100 0.072 0.000 0.760 132 P CB 0.267 32.004 31.700 0.062 0.000 0.762 133 I N 5.192 125.796 120.570 0.056 0.000 2.575 133 I HA 0.203 4.373 4.170 0.000 0.000 0.285 133 I C 0.678 176.813 176.117 0.030 0.000 1.085 133 I CA 0.241 61.567 61.300 0.043 0.000 1.403 133 I CB -0.035 37.986 38.000 0.036 0.000 1.409 133 I HN 0.247 nan 8.210 nan 0.000 0.557 134 I N 5.803 126.385 120.570 0.020 0.000 2.548 134 I HA 0.267 4.437 4.170 0.000 0.000 0.287 134 I C 0.113 176.233 176.117 0.005 0.000 1.103 134 I CA -0.237 61.069 61.300 0.010 0.000 1.049 134 I CB 1.851 39.852 38.000 0.001 0.000 1.232 134 I HN 0.646 nan 8.210 nan 0.000 0.429 135 Q N 2.139 121.942 119.800 0.007 0.000 2.089 135 Q HA 0.070 4.410 4.340 0.000 0.000 0.227 135 Q C -0.079 175.923 176.000 0.004 0.000 0.774 135 Q CA -0.256 55.551 55.803 0.007 0.000 0.960 135 Q CB 1.707 30.453 28.738 0.013 0.000 1.179 135 Q HN 0.785 nan 8.270 nan 0.000 0.460 136 D N 0.654 121.054 120.400 0.000 0.000 2.304 136 D HA 0.043 4.683 4.640 0.000 0.000 0.247 136 D C 0.539 176.829 176.300 -0.016 0.000 1.089 136 D CA -0.141 53.856 54.000 -0.005 0.000 0.910 136 D CB 1.770 42.568 40.800 -0.003 0.000 1.199 136 D HN -0.199 nan 8.370 nan 0.000 0.426 137 K N 0.261 120.653 120.400 -0.014 0.000 2.127 137 K HA -0.197 4.123 4.320 0.000 0.000 0.208 137 K C 1.440 178.021 176.600 -0.032 0.000 1.047 137 K CA 1.573 57.849 56.287 -0.018 0.000 0.927 137 K CB 0.180 32.673 32.500 -0.012 0.000 0.716 137 K HN 0.442 nan 8.250 nan 0.000 0.450 138 E N -1.182 118.990 120.200 -0.047 0.000 2.474 138 E HA 0.038 4.388 4.350 0.000 0.000 0.194 138 E C 0.812 177.355 176.600 -0.095 0.000 1.041 138 E CA 0.697 57.053 56.400 -0.072 0.000 0.874 138 E CB 0.540 30.182 29.700 -0.096 0.000 0.914 138 E HN 0.473 nan 8.360 nan 0.000 0.498 139 G N 2.794 111.548 108.800 -0.077 0.000 2.305 139 G HA2 -0.302 3.658 3.960 0.000 0.000 0.287 139 G HA3 -0.302 3.658 3.960 0.000 0.000 0.287 139 G C 0.716 175.546 174.900 -0.116 0.000 1.036 139 G CA 0.668 45.722 45.100 -0.076 0.000 0.887 139 G HN 0.190 nan 8.290 nan 0.000 0.505 140 N N 0.468 119.061 118.700 -0.178 0.000 2.376 140 N HA 0.156 4.897 4.740 0.000 0.000 0.177 140 N C 2.193 177.682 175.510 -0.035 0.000 1.024 140 N CA 1.681 54.549 53.050 -0.303 0.000 0.893 140 N CB -0.343 37.715 38.487 -0.715 0.000 0.980 140 N HN 1.352 nan 8.380 nan 0.000 0.439 141 G N 0.920 109.724 108.800 0.006 0.000 2.634 141 G HA2 -0.346 3.614 3.960 0.000 0.000 0.309 141 G HA3 -0.346 3.614 3.960 0.000 0.000 0.309 141 G C -0.102 174.878 174.900 0.134 0.000 1.265 141 G CA 0.425 45.562 45.100 0.062 0.000 0.998 141 G HN 0.154 nan 8.290 nan 0.000 0.551 142 V N 1.294 121.276 119.914 0.114 0.000 2.583 142 V HA 0.430 4.550 4.120 0.000 0.000 0.287 142 V C 0.788 176.942 176.094 0.100 0.000 1.051 142 V CA -0.218 62.139 62.300 0.095 0.000 1.010 142 V CB 1.370 33.214 31.823 0.034 0.000 0.988 142 V HN 0.763 nan 8.190 nan 0.000 0.478 143 L N 6.566 127.813 121.223 0.040 0.000 2.433 143 L HA 0.221 4.561 4.340 0.000 0.000 0.275 143 L C 0.789 177.598 176.870 -0.103 0.000 1.128 143 L CA 0.779 55.539 54.840 -0.132 0.000 0.875 143 L CB 0.077 42.065 42.059 -0.119 0.000 1.171 143 L HN 0.492 nan 8.230 nan 0.000 0.463 144 I N 3.552 124.045 120.570 -0.128 0.000 2.556 144 I HA 0.044 4.214 4.170 0.000 0.000 0.251 144 I C 0.914 177.002 176.117 -0.049 0.000 1.105 144 I CA 0.608 61.869 61.300 -0.065 0.000 1.436 144 I CB -0.116 37.855 38.000 -0.050 0.000 1.139 144 I HN 0.644 nan 8.210 nan 0.000 0.438 145 C N 0.055 119.294 119.300 -0.102 0.000 3.316 145 C HA 0.526 4.987 4.460 0.000 0.000 0.360 145 C C -1.463 173.451 174.990 -0.127 0.000 1.560 145 C CA -0.602 58.368 59.018 -0.080 0.000 1.229 145 C CB 2.063 29.769 27.740 -0.057 0.000 1.823 145 C HN 0.286 nan 8.230 nan 0.000 0.440 146 K N 1.815 122.153 120.400 -0.104 0.000 2.513 146 K HA 0.719 5.039 4.320 0.000 0.000 0.251 146 K C -1.646 174.897 176.600 -0.096 0.000 0.939 146 K CA -0.258 55.967 56.287 -0.102 0.000 0.793 146 K CB 1.666 34.113 32.500 -0.089 0.000 1.241 146 K HN 0.540 nan 8.250 nan 0.000 0.431 147 L N 1.741 122.908 121.223 -0.094 0.000 2.333 147 L HA 0.589 4.929 4.340 0.000 0.000 0.269 147 L C 0.131 176.936 176.870 -0.107 0.000 1.010 147 L CA -1.140 53.632 54.840 -0.113 0.000 0.818 147 L CB 1.761 43.737 42.059 -0.139 0.000 1.306 147 L HN 0.465 nan 8.230 nan 0.000 0.430 148 R N 1.078 121.504 120.500 -0.123 0.000 2.528 148 R HA 0.200 4.541 4.340 0.000 0.000 0.271 148 R C -0.270 175.934 176.300 -0.160 0.000 1.056 148 R CA -0.813 55.220 56.100 -0.113 0.000 1.117 148 R CB 1.052 31.292 30.300 -0.100 0.000 1.085 148 R HN 0.456 nan 8.270 nan 0.000 0.530 149 K N 0.873 121.205 120.400 -0.114 0.000 2.437 149 K HA -0.019 4.301 4.320 0.000 0.000 0.277 149 K C 0.370 176.866 176.600 -0.173 0.000 1.073 149 K CA 1.589 57.808 56.287 -0.113 0.000 1.105 149 K CB -0.039 32.439 32.500 -0.036 0.000 0.881 149 K HN 0.754 nan 8.250 nan 0.000 0.475 150 G N 2.605 111.193 108.800 -0.354 0.000 2.184 150 G HA2 -0.219 3.742 3.960 0.000 0.000 0.206 150 G HA3 -0.219 3.742 3.960 0.000 0.000 0.206 150 G C -0.217 174.365 174.900 -0.529 0.000 0.995 150 G CA -0.078 44.818 45.100 -0.340 0.000 0.651 150 G HN 0.601 nan 8.290 nan 0.000 0.511 151 Q N -0.080 119.338 119.800 -0.637 0.000 2.257 151 Q HA 0.720 5.060 4.340 0.000 0.000 0.262 151 Q C -0.545 175.143 176.000 -0.520 0.000 0.997 151 Q CA -0.559 54.991 55.803 -0.422 0.000 0.873 151 Q CB 1.920 30.506 28.738 -0.254 0.000 1.312 151 Q HN 0.357 nan 8.270 nan 0.000 0.450 152 E N 1.445 121.501 120.200 -0.240 0.000 2.383 152 E HA 0.569 4.919 4.350 0.000 0.000 0.275 152 E C -2.111 174.477 176.600 -0.020 0.000 0.918 152 E CA -0.784 55.566 56.400 -0.083 0.000 0.764 152 E CB 1.759 31.527 29.700 0.114 0.000 1.252 152 E HN 0.343 nan 8.360 nan 0.000 0.449 153 L N 3.043 124.281 121.223 0.024 0.000 2.580 153 L HA 0.489 4.829 4.340 0.000 0.000 0.266 153 L C -2.051 174.844 176.870 0.042 0.000 0.955 153 L CA -0.165 54.687 54.840 0.020 0.000 0.886 153 L CB 1.337 43.395 42.059 -0.001 0.000 1.263 153 L HN 0.446 nan 8.230 nan 0.000 0.406 154 K N 6.529 126.953 120.400 0.040 0.000 2.443 154 K HA 0.837 5.157 4.320 0.000 0.000 0.252 154 K C -1.611 175.005 176.600 0.027 0.000 0.933 154 K CA -0.731 55.579 56.287 0.039 0.000 0.792 154 K CB 2.600 35.128 32.500 0.047 0.000 1.185 154 K HN 0.475 nan 8.250 nan 0.000 0.425 155 L N 1.466 122.702 121.223 0.023 0.000 2.472 155 L HA 0.494 4.834 4.340 0.000 0.000 0.260 155 L C -0.806 176.070 176.870 0.010 0.000 0.963 155 L CA -0.908 53.940 54.840 0.014 0.000 0.829 155 L CB 2.713 44.776 42.059 0.008 0.000 1.348 155 L HN 0.672 nan 8.230 nan 0.000 0.408 156 T N -0.171 114.386 114.554 0.005 0.000 2.888 156 T HA 0.594 4.945 4.350 0.000 0.000 0.284 156 T C -0.555 174.131 174.700 -0.023 0.000 1.017 156 T CA -0.460 61.637 62.100 -0.005 0.000 1.022 156 T CB 1.701 70.568 68.868 -0.001 0.000 1.013 156 T HN 0.534 nan 8.240 nan 0.000 0.465 157 C N 1.807 121.085 119.300 -0.037 0.000 2.493 157 C HA 0.772 5.232 4.460 0.000 0.000 0.326 157 C C -0.016 174.916 174.990 -0.096 0.000 1.200 157 C CA -0.861 58.121 59.018 -0.061 0.000 1.739 157 C CB 1.054 28.762 27.740 -0.054 0.000 2.300 157 C HN 0.715 nan 8.230 nan 0.000 0.500 158 V N 2.514 122.349 119.914 -0.131 0.000 2.357 158 V HA 0.663 4.783 4.120 0.000 0.000 0.284 158 V C 0.589 176.627 176.094 -0.093 0.000 1.018 158 V CA -0.102 62.095 62.300 -0.172 0.000 0.841 158 V CB 0.986 32.609 31.823 -0.335 0.000 0.991 158 V HN 1.120 nan 8.190 nan 0.000 0.437 159 A N 5.707 128.494 122.820 -0.055 0.000 2.271 159 A HA 0.884 5.204 4.320 0.000 0.000 0.288 159 A C -0.030 177.583 177.584 0.048 0.000 1.094 159 A CA -0.451 51.584 52.037 -0.004 0.000 0.828 159 A CB 0.809 19.805 19.000 -0.006 0.000 1.091 159 A HN 0.832 nan 8.150 nan 0.000 0.493 160 K N -0.094 120.395 120.400 0.149 0.000 2.575 160 K HA 0.319 4.639 4.320 0.000 0.000 0.279 160 K C -1.147 175.631 176.600 0.295 0.000 0.969 160 K CA -0.851 55.550 56.287 0.191 0.000 0.868 160 K CB 2.282 34.908 32.500 0.209 0.000 1.457 160 K HN 0.714 nan 8.250 nan 0.000 0.426 161 K N 0.279 120.732 120.400 0.089 0.000 2.107 161 K HA 0.622 4.942 4.320 0.000 0.000 0.251 161 K C -0.297 176.148 176.600 -0.259 0.000 1.012 161 K CA -0.187 56.069 56.287 -0.051 0.000 0.920 161 K CB 1.090 33.385 32.500 -0.342 0.000 1.033 161 K HN 0.767 nan 8.250 nan 0.000 0.478 162 G N 1.482 109.904 108.800 -0.630 0.000 2.489 162 G HA2 0.412 4.372 3.960 0.000 0.000 0.291 162 G HA3 0.412 4.372 3.960 0.000 0.000 0.291 162 G C -1.925 172.472 174.900 -0.838 0.000 1.487 162 G CA -0.802 43.349 45.100 -1.582 0.000 0.795 162 G HN 0.569 nan 8.290 nan 0.000 0.513 163 I N 0.462 120.720 120.570 -0.520 0.000 2.689 163 I HA 0.532 4.702 4.170 0.000 0.000 0.299 163 I C 1.424 177.613 176.117 0.120 0.000 1.059 163 I CA -0.713 60.549 61.300 -0.063 0.000 1.055 163 I CB 2.435 40.398 38.000 -0.062 0.000 1.243 163 I HN 0.742 nan 8.210 nan 0.000 0.425 164 A N 5.070 128.007 122.820 0.194 0.000 2.019 164 A HA -0.141 4.179 4.320 0.000 0.000 0.219 164 A C 1.995 179.680 177.584 0.167 0.000 1.164 164 A CA 1.420 53.599 52.037 0.236 0.000 0.644 164 A CB -0.405 18.689 19.000 0.157 0.000 0.805 164 A HN 0.805 nan 8.150 nan 0.000 0.449 165 K N -0.722 119.732 120.400 0.091 0.000 2.144 165 K HA -0.261 4.059 4.320 0.000 0.000 0.209 165 K C 2.047 178.693 176.600 0.077 0.000 1.047 165 K CA 1.972 58.292 56.287 0.054 0.000 0.927 165 K CB -0.099 32.408 32.500 0.012 0.000 0.716 165 K HN 0.759 nan 8.250 nan 0.000 0.454 166 E N -0.597 119.675 120.200 0.120 0.000 2.140 166 E HA -0.072 4.278 4.350 0.000 0.000 0.191 166 E C -0.193 176.619 176.600 0.354 0.000 0.973 166 E CA 0.417 56.914 56.400 0.161 0.000 0.829 166 E CB 0.407 30.136 29.700 0.048 0.000 0.781 166 E HN 0.285 nan 8.360 nan 0.000 0.466 167 H N -2.690 116.577 119.070 0.327 0.000 3.153 167 H HA 0.316 4.872 4.556 0.000 0.000 0.323 167 H C -0.147 175.318 175.328 0.228 0.000 1.096 167 H CA 0.216 56.416 56.048 0.253 0.000 1.385 167 H CB 1.295 31.214 29.762 0.261 0.000 2.027 167 H HN 0.003 nan 8.280 nan 0.000 0.499 168 A N 4.322 127.231 122.820 0.148 0.000 2.076 168 A HA -0.198 4.122 4.320 0.000 0.000 0.220 168 A C 2.083 179.803 177.584 0.227 0.000 1.160 168 A CA 1.599 53.737 52.037 0.168 0.000 0.653 168 A CB -0.611 18.401 19.000 0.020 0.000 0.801 168 A HN 0.800 nan 8.150 nan 0.000 0.455 169 K N -1.481 119.115 120.400 0.327 0.000 2.218 169 K HA -0.190 4.130 4.320 0.000 0.000 0.205 169 K C 1.210 177.771 176.600 -0.066 0.000 1.046 169 K CA 1.406 57.692 56.287 -0.001 0.000 0.933 169 K CB -0.322 31.997 32.500 -0.302 0.000 0.728 169 K HN 0.669 nan 8.250 nan 0.000 0.454 170 W N 2.348 123.709 121.300 0.102 0.000 3.345 170 W HA 0.241 4.901 4.660 0.000 0.000 0.282 170 W C 0.417 176.971 176.519 0.060 0.000 1.302 170 W CA 0.021 57.405 57.345 0.066 0.000 1.724 170 W CB -0.203 29.300 29.460 0.072 0.000 1.104 170 W HN 0.140 nan 8.180 nan 0.000 0.694 171 G N 1.583 110.525 108.800 0.238 0.000 2.372 171 G HA2 0.269 4.229 3.960 0.000 0.000 0.283 171 G HA3 0.269 4.229 3.960 0.000 0.000 0.283 171 G C -1.557 173.410 174.900 0.112 0.000 1.177 171 G CA -0.712 44.483 45.100 0.159 0.000 0.842 171 G HN -0.161 nan 8.290 nan 0.000 0.503 172 P HA 0.156 nan 4.420 nan 0.000 0.228 172 P C 0.872 178.214 177.300 0.069 0.000 1.166 172 P CA 0.427 63.575 63.100 0.081 0.000 0.812 172 P CB 0.581 32.328 31.700 0.078 0.000 0.857 173 A N -0.240 122.622 122.820 0.071 0.000 2.286 173 A HA 0.644 4.964 4.320 0.000 0.000 0.286 173 A C 0.650 178.267 177.584 0.055 0.000 1.097 173 A CA 0.116 52.192 52.037 0.065 0.000 0.821 173 A CB 0.584 19.626 19.000 0.070 0.000 1.076 173 A HN 0.219 nan 8.150 nan 0.000 0.490 174 A N 0.564 123.415 122.820 0.051 0.000 3.596 174 A HA 0.844 5.164 4.320 0.000 0.000 0.189 174 A C 0.954 178.563 177.584 0.041 0.000 1.478 174 A CA 0.250 52.311 52.037 0.041 0.000 1.680 174 A CB -0.735 18.286 19.000 0.036 0.000 1.562 174 A HN 2.102 nan 8.150 nan 0.000 0.575 175 A N -0.557 122.285 122.820 0.037 0.000 2.366 175 A HA 0.577 4.897 4.320 0.000 0.000 0.249 175 A C -0.419 177.192 177.584 0.045 0.000 1.084 175 A CA 0.050 52.108 52.037 0.035 0.000 0.794 175 A CB -0.300 18.717 19.000 0.029 0.000 1.034 175 A HN 0.523 nan 8.150 nan 0.000 0.491 176 I N 1.849 122.448 120.570 0.047 0.000 2.495 176 I HA 0.152 4.322 4.170 0.000 0.000 0.277 176 I C -0.072 176.090 176.117 0.076 0.000 1.045 176 I CA -0.119 61.219 61.300 0.063 0.000 1.135 176 I CB 1.082 39.128 38.000 0.077 0.000 1.241 176 I HN 0.777 nan 8.210 nan 0.000 0.469 177 E N 5.469 125.700 120.200 0.052 0.000 2.436 177 E HA 0.215 4.565 4.350 0.000 0.000 0.262 177 E C -0.977 175.700 176.600 0.130 0.000 1.063 177 E CA 0.566 57.002 56.400 0.061 0.000 0.944 177 E CB 1.082 30.786 29.700 0.007 0.000 0.950 177 E HN 0.427 nan 8.360 nan 0.000 0.444 178 F N 1.236 121.173 119.950 -0.023 0.000 2.683 178 F HA 0.220 4.747 4.527 0.000 0.000 0.333 178 F C -1.203 174.635 175.800 0.064 0.000 1.160 178 F CA -0.343 57.662 58.000 0.007 0.000 1.099 178 F CB 1.234 40.235 39.000 0.002 0.000 1.344 178 F HN 0.501 nan 8.300 nan 0.000 0.534 179 E N 4.867 125.077 120.200 0.016 0.000 2.433 179 E HA 0.598 4.948 4.350 0.000 0.000 0.278 179 E C -2.065 174.643 176.600 0.180 0.000 0.976 179 E CA -0.733 55.744 56.400 0.128 0.000 0.793 179 E CB 2.907 32.646 29.700 0.065 0.000 1.311 179 E HN 0.592 nan 8.360 nan 0.000 0.460 180 Y N 0.386 120.767 120.300 0.135 0.000 2.592 180 Y HA 0.419 4.969 4.550 0.000 0.000 0.334 180 Y C -0.857 175.083 175.900 0.067 0.000 1.136 180 Y CA -0.937 57.205 58.100 0.070 0.000 1.042 180 Y CB 0.993 39.444 38.460 -0.014 0.000 1.325 180 Y HN 0.598 nan 8.280 nan 0.000 0.457 181 D N 2.483 123.041 120.400 0.263 0.000 2.689 181 D HA -0.137 4.503 4.640 0.000 0.000 0.237 181 D C -1.554 174.773 176.300 0.044 0.000 1.148 181 D CA 1.020 55.114 54.000 0.156 0.000 0.656 181 D CB -0.127 40.769 40.800 0.161 0.000 1.050 181 D HN 0.598 nan 8.370 nan 0.000 0.426 182 P HA -0.164 nan 4.420 nan 0.000 0.220 182 P C 0.893 178.044 177.300 -0.249 0.000 1.144 182 P CA 1.120 64.112 63.100 -0.180 0.000 0.800 182 P CB 0.025 31.531 31.700 -0.323 0.000 0.772 183 W N 0.839 122.158 121.300 0.031 0.000 2.181 183 W HA 0.294 4.954 4.660 0.000 0.000 0.415 183 W C 1.008 177.569 176.519 0.070 0.000 1.689 183 W CA -0.398 56.971 57.345 0.040 0.000 1.859 183 W CB 0.059 29.538 29.460 0.033 0.000 1.425 183 W HN -0.198 nan 8.180 nan 0.000 0.713 184 N N 0.776 119.661 118.700 0.309 0.000 2.904 184 N HA 0.163 4.903 4.740 0.000 0.000 0.257 184 N C 0.013 175.638 175.510 0.192 0.000 1.363 184 N CA -0.135 53.038 53.050 0.205 0.000 0.856 184 N CB 0.596 39.236 38.487 0.255 0.000 1.166 184 N HN 0.357 nan 8.380 nan 0.000 0.499 185 K N 1.145 121.655 120.400 0.184 0.000 2.313 185 K HA 0.192 4.512 4.320 0.000 0.000 0.197 185 K C 1.062 177.815 176.600 0.255 0.000 1.061 185 K CA 0.062 56.474 56.287 0.209 0.000 0.980 185 K CB 0.185 32.786 32.500 0.168 0.000 0.888 185 K HN 0.255 nan 8.250 nan 0.000 0.502 186 L N 2.072 123.398 121.223 0.172 0.000 2.349 186 L HA -0.107 4.233 4.340 0.000 0.000 0.220 186 L C 0.187 177.292 176.870 0.391 0.000 1.130 186 L CA 1.568 56.512 54.840 0.173 0.000 0.791 186 L CB -0.624 41.336 42.059 -0.166 0.000 0.918 186 L HN 0.142 nan 8.230 nan 0.000 0.444 187 K N -0.644 119.912 120.400 0.261 0.000 3.177 187 K HA -0.286 4.034 4.320 0.000 0.000 0.266 187 K C 0.934 177.677 176.600 0.239 0.000 0.937 187 K CA 0.639 57.014 56.287 0.147 0.000 0.702 187 K CB -1.432 31.059 32.500 -0.015 0.000 1.365 187 K HN 0.574 nan 8.250 nan 0.000 0.466 188 H N -1.428 117.691 119.070 0.081 0.000 2.546 188 H HA -0.032 4.524 4.556 0.000 0.000 0.277 188 H C 0.861 176.159 175.328 -0.049 0.000 1.004 188 H CA 0.776 56.865 56.048 0.068 0.000 1.231 188 H CB 0.564 30.424 29.762 0.163 0.000 1.382 188 H HN 0.190 nan 8.280 nan 0.000 0.580 189 T N -0.165 114.366 114.554 -0.039 0.000 2.903 189 T HA 0.161 4.511 4.350 0.000 0.000 0.299 189 T C -1.761 172.785 174.700 -0.256 0.000 1.093 189 T CA -0.908 61.062 62.100 -0.216 0.000 1.002 189 T CB 2.153 70.773 68.868 -0.414 0.000 1.127 189 T HN 0.096 nan 8.240 nan 0.000 0.488 190 D N 1.814 122.079 120.400 -0.226 0.000 2.481 190 D HA 0.348 4.988 4.640 0.000 0.000 0.246 190 D C -1.360 174.912 176.300 -0.046 0.000 1.109 190 D CA -0.229 53.704 54.000 -0.111 0.000 0.845 190 D CB 0.573 41.359 40.800 -0.023 0.000 1.160 190 D HN 0.430 nan 8.370 nan 0.000 0.534 191 Y N 2.201 122.517 120.300 0.026 0.000 2.308 191 Y HA 0.296 4.846 4.550 0.000 0.000 0.329 191 Y C 0.134 176.233 175.900 0.331 0.000 1.111 191 Y CA -1.005 57.104 58.100 0.014 0.000 1.179 191 Y CB 1.009 39.366 38.460 -0.172 0.000 1.201 191 Y HN 0.441 nan 8.280 nan 0.000 0.483 192 W N 6.790 128.375 121.300 0.475 0.000 2.218 192 W HA 0.390 5.050 4.660 0.000 0.000 0.326 192 W C -1.320 175.530 176.519 0.552 0.000 1.276 192 W CA -0.277 57.320 57.345 0.419 0.000 1.210 192 W CB 0.333 30.004 29.460 0.352 0.000 1.143 192 W HN 0.468 nan 8.180 nan 0.000 0.563 193 Y N 1.559 121.583 120.300 -0.460 0.000 2.702 193 Y HA 0.351 4.901 4.550 0.000 0.000 0.336 193 Y C 0.116 175.657 175.900 -0.599 0.000 1.203 193 Y CA -1.284 56.673 58.100 -0.238 0.000 1.072 193 Y CB 0.683 39.166 38.460 0.039 0.000 1.327 193 Y HN 0.464 nan 8.280 nan 0.000 0.456 194 E N 0.436 120.512 120.200 -0.207 0.000 2.075 194 E HA 0.032 4.382 4.350 0.000 0.000 0.193 194 E C 0.978 177.616 176.600 0.063 0.000 0.950 194 E CA 1.019 57.287 56.400 -0.220 0.000 0.859 194 E CB 0.190 29.866 29.700 -0.041 0.000 0.846 194 E HN 0.790 nan 8.360 nan 0.000 0.467 195 Q N -0.253 119.656 119.800 0.182 0.000 2.389 195 Q HA 0.094 4.434 4.340 0.000 0.000 0.201 195 Q C -0.135 175.954 176.000 0.149 0.000 0.956 195 Q CA 0.531 56.433 55.803 0.165 0.000 0.871 195 Q CB 0.857 29.638 28.738 0.071 0.000 0.990 195 Q HN -0.023 nan 8.270 nan 0.000 0.554 196 D N -1.276 119.172 120.400 0.080 0.000 2.863 196 D HA 0.163 4.803 4.640 0.000 0.000 0.245 196 D C 0.092 176.348 176.300 -0.074 0.000 1.211 196 D CA -0.125 53.815 54.000 -0.101 0.000 0.888 196 D CB 1.800 42.570 40.800 -0.050 0.000 1.483 196 D HN 0.035 nan 8.370 nan 0.000 0.533 197 S N 2.362 117.905 115.700 -0.261 0.000 2.359 197 S HA -0.229 4.241 4.470 0.000 0.000 0.223 197 S C 2.007 176.629 174.600 0.036 0.000 1.039 197 S CA 1.373 59.551 58.200 -0.036 0.000 1.042 197 S CB -0.311 62.771 63.200 -0.197 0.000 0.915 197 S HN 0.602 nan 8.310 nan 0.000 0.439 198 A N 2.555 125.346 122.820 -0.047 0.000 1.930 198 A HA -0.101 4.219 4.320 0.000 0.000 0.217 198 A C 2.133 179.726 177.584 0.014 0.000 1.175 198 A CA 1.413 53.439 52.037 -0.018 0.000 0.627 198 A CB -0.505 18.491 19.000 -0.007 0.000 0.815 198 A HN 0.600 nan 8.150 nan 0.000 0.443 199 K N -0.214 120.192 120.400 0.010 0.000 2.147 199 K HA -0.145 4.175 4.320 0.000 0.000 0.205 199 K C 1.563 178.167 176.600 0.007 0.000 1.049 199 K CA 1.589 57.882 56.287 0.010 0.000 0.936 199 K CB -0.126 32.378 32.500 0.007 0.000 0.722 199 K HN 0.600 nan 8.250 nan 0.000 0.446 200 E N -0.577 119.637 120.200 0.023 0.000 2.307 200 E HA 0.009 4.359 4.350 0.000 0.000 0.195 200 E C -0.346 176.127 176.600 -0.211 0.000 0.975 200 E CA 0.010 56.380 56.400 -0.050 0.000 0.878 200 E CB 0.268 29.976 29.700 0.013 0.000 0.845 200 E HN 0.180 nan 8.360 nan 0.000 0.488 201 W N 2.100 123.371 121.300 -0.047 0.000 2.361 201 W HA 0.304 4.964 4.660 0.000 0.000 0.309 201 W C -2.175 174.282 176.519 -0.103 0.000 1.122 201 W CA -2.155 55.142 57.345 -0.080 0.000 1.208 201 W CB 0.662 29.976 29.460 -0.243 0.000 1.246 201 W HN -0.132 nan 8.180 nan 0.000 0.490 202 P HA 0.001 nan 4.420 nan 0.000 0.271 202 P C -0.578 176.722 177.300 0.001 0.000 1.220 202 P CA -0.168 62.956 63.100 0.041 0.000 0.768 202 P CB 0.555 32.271 31.700 0.027 0.000 0.848 203 Q N 1.578 121.332 119.800 -0.078 0.000 2.269 203 Q HA 0.054 4.394 4.340 0.000 0.000 0.300 203 Q C 0.550 176.443 176.000 -0.178 0.000 1.070 203 Q CA 0.417 56.103 55.803 -0.195 0.000 0.957 203 Q CB 0.299 28.925 28.738 -0.187 0.000 1.131 203 Q HN 0.442 nan 8.270 nan 0.000 0.377 204 S N 1.899 117.446 115.700 -0.254 0.000 2.572 204 S HA 0.016 4.487 4.470 0.000 0.000 0.279 204 S C 0.917 175.380 174.600 -0.228 0.000 1.341 204 S CA -0.498 57.569 58.200 -0.221 0.000 1.043 204 S CB 0.697 63.730 63.200 -0.278 0.000 0.887 204 S HN 0.624 nan 8.310 nan 0.000 0.516 205 K N 3.994 124.282 120.400 -0.187 0.000 2.009 205 K HA -0.090 4.230 4.320 0.000 0.000 0.210 205 K C 1.236 177.665 176.600 -0.286 0.000 1.049 205 K CA 1.870 58.058 56.287 -0.165 0.000 0.929 205 K CB -0.720 31.712 32.500 -0.115 0.000 0.714 205 K HN 0.557 nan 8.250 nan 0.000 0.440 206 N N 0.554 118.938 118.700 -0.526 0.000 2.659 206 N HA -0.189 4.551 4.740 0.000 0.000 0.199 206 N C 1.128 176.310 175.510 -0.547 0.000 1.116 206 N CA 1.264 53.798 53.050 -0.860 0.000 0.940 206 N CB -0.844 36.942 38.487 -1.168 0.000 0.962 206 N HN 0.364 nan 8.380 nan 0.000 0.451 207 C N 0.653 119.756 119.300 -0.328 0.000 2.489 207 C HA -0.013 4.447 4.460 0.000 0.000 0.279 207 C C 2.369 177.565 174.990 0.344 0.000 1.266 207 C CA -0.148 58.768 59.018 -0.170 0.000 1.707 207 C CB -0.737 26.696 27.740 -0.512 0.000 2.059 207 C HN 0.506 nan 8.230 nan 0.000 0.481 208 E N 0.214 120.595 120.200 0.301 0.000 2.181 208 E HA -0.313 4.037 4.350 0.000 0.000 0.225 208 E C 1.329 178.149 176.600 0.367 0.000 1.073 208 E CA 2.166 58.759 56.400 0.321 0.000 0.916 208 E CB -0.535 29.331 29.700 0.276 0.000 0.793 208 E HN 0.745 nan 8.360 nan 0.000 0.472 209 Y N 0.664 120.972 120.300 0.014 0.000 2.749 209 Y HA 0.116 4.666 4.550 0.000 0.000 0.321 209 Y C 0.573 176.542 175.900 0.114 0.000 1.195 209 Y CA 0.596 58.725 58.100 0.048 0.000 1.338 209 Y CB -0.523 37.948 38.460 0.018 0.000 1.017 209 Y HN 0.093 nan 8.280 nan 0.000 0.517 210 E N -0.645 119.758 120.200 0.339 0.000 2.392 210 E HA 0.212 4.562 4.350 0.000 0.000 0.279 210 E C -1.602 175.105 176.600 0.179 0.000 0.964 210 E CA -0.803 55.773 56.400 0.293 0.000 0.777 210 E CB 1.369 31.294 29.700 0.374 0.000 1.249 210 E HN -0.065 nan 8.360 nan 0.000 0.449 211 D N 3.548 123.968 120.400 0.034 0.000 2.264 211 D HA 0.259 4.899 4.640 0.000 0.000 0.250 211 D C -2.226 173.827 176.300 -0.412 0.000 1.113 211 D CA -1.250 52.681 54.000 -0.116 0.000 0.871 211 D CB 1.326 42.077 40.800 -0.082 0.000 1.167 211 D HN 0.214 nan 8.370 nan 0.000 0.447 212 P HA 0.046 nan 4.420 nan 0.000 0.269 212 P C -2.344 174.576 177.300 -0.632 0.000 1.211 212 P CA -0.622 61.663 63.100 -1.358 0.000 0.781 212 P CB -0.141 30.894 31.700 -1.108 0.000 0.877 213 P HA 0.207 nan 4.420 nan 0.000 0.278 213 P C -1.081 176.123 177.300 -0.160 0.000 1.266 213 P CA -0.339 62.656 63.100 -0.176 0.000 0.807 213 P CB 0.724 32.399 31.700 -0.043 0.000 1.094 214 N N 0.711 119.354 118.700 -0.095 0.000 2.417 214 N HA 0.129 4.869 4.740 0.000 0.000 0.274 214 N C 0.524 176.012 175.510 -0.037 0.000 0.987 214 N CA -0.456 52.550 53.050 -0.073 0.000 0.912 214 N CB 1.620 40.067 38.487 -0.067 0.000 1.177 214 N HN 0.393 nan 8.380 nan 0.000 0.490 215 E N 1.571 121.751 120.200 -0.033 0.000 2.208 215 E HA -0.231 4.119 4.350 0.000 0.000 0.202 215 E C 1.769 178.370 176.600 0.001 0.000 1.014 215 E CA 1.821 58.214 56.400 -0.012 0.000 0.819 215 E CB -0.005 29.688 29.700 -0.012 0.000 0.735 215 E HN 0.802 nan 8.360 nan 0.000 0.469 216 G N 1.346 110.143 108.800 -0.005 0.000 2.464 216 G HA2 -0.207 3.753 3.960 0.000 0.000 0.214 216 G HA3 -0.207 3.753 3.960 0.000 0.000 0.214 216 G C 0.274 175.183 174.900 0.014 0.000 1.218 216 G CA 0.212 45.314 45.100 0.004 0.000 0.794 216 G HN 0.146 nan 8.290 nan 0.000 0.542 217 D N 2.599 123.001 120.400 0.004 0.000 5.802 217 D HA -0.048 4.592 4.640 0.000 0.000 0.186 217 D C -1.712 174.614 176.300 0.044 0.000 1.265 217 D CA 0.380 54.385 54.000 0.008 0.000 0.778 217 D CB 0.419 41.212 40.800 -0.011 0.000 1.376 217 D HN 0.249 nan 8.370 nan 0.000 0.788 218 P HA 0.064 nan 4.420 nan 0.000 0.275 218 P C -0.062 177.319 177.300 0.134 0.000 1.227 218 P CA -0.622 62.540 63.100 0.103 0.000 0.781 218 P CB 0.559 32.315 31.700 0.093 0.000 0.906 219 F N 2.563 122.549 119.950 0.061 0.000 2.629 219 F HA 0.013 4.540 4.527 0.000 0.000 0.369 219 F C 0.464 176.294 175.800 0.050 0.000 1.125 219 F CA 0.015 58.055 58.000 0.066 0.000 1.330 219 F CB -0.023 39.041 39.000 0.107 0.000 1.071 219 F HN 0.244 nan 8.300 nan 0.000 0.595 220 D N 5.501 125.428 120.400 -0.788 0.000 2.479 220 D HA 0.057 4.698 4.640 0.000 0.000 0.218 220 D C 0.561 176.213 176.300 -1.080 0.000 1.131 220 D CA -0.366 53.153 54.000 -0.801 0.000 0.916 220 D CB -0.268 40.261 40.800 -0.452 0.000 1.022 220 D HN 0.487 nan 8.370 nan 0.000 0.515 221 Y N 1.833 121.728 120.300 -0.675 0.000 2.465 221 Y HA 0.009 4.559 4.550 0.000 0.000 0.289 221 Y C 1.500 177.289 175.900 -0.184 0.000 1.150 221 Y CA 0.627 58.514 58.100 -0.355 0.000 1.293 221 Y CB -0.203 38.216 38.460 -0.067 0.000 0.977 221 Y HN 0.164 nan 8.280 nan 0.000 0.556 222 K N 0.579 120.828 120.400 -0.252 0.000 2.361 222 K HA 0.382 4.702 4.320 0.000 0.000 0.194 222 K C 0.837 177.383 176.600 -0.091 0.000 1.032 222 K CA 0.252 56.485 56.287 -0.090 0.000 1.048 222 K CB 0.270 32.708 32.500 -0.104 0.000 0.842 222 K HN 0.296 nan 8.250 nan 0.000 0.526 223 A N 1.393 124.120 122.820 -0.155 0.000 2.386 223 A HA 0.166 4.486 4.320 0.000 0.000 0.248 223 A C -0.067 177.495 177.584 -0.036 0.000 1.082 223 A CA 0.110 52.087 52.037 -0.101 0.000 0.789 223 A CB 0.447 19.374 19.000 -0.122 0.000 1.025 223 A HN 0.109 nan 8.150 nan 0.000 0.490 224 Q N -0.866 118.912 119.800 -0.037 0.000 2.668 224 Q HA 0.629 4.969 4.340 0.000 0.000 0.298 224 Q C -0.872 175.079 176.000 -0.082 0.000 1.071 224 Q CA -0.910 54.883 55.803 -0.016 0.000 0.789 224 Q CB 2.348 31.087 28.738 0.002 0.000 1.497 224 Q HN 0.891 nan 8.270 nan 0.000 0.460 225 A N 1.122 123.882 122.820 -0.100 0.000 2.249 225 A HA 0.421 4.741 4.320 0.000 0.000 0.314 225 A C -0.467 176.961 177.584 -0.260 0.000 1.290 225 A CA -0.302 51.574 52.037 -0.268 0.000 0.893 225 A CB -0.136 18.639 19.000 -0.375 0.000 1.165 225 A HN 0.765 nan 8.150 nan 0.000 0.530 226 D N 0.347 120.502 120.400 -0.408 0.000 2.502 226 D HA 0.150 4.791 4.640 0.000 0.000 0.232 226 D C -0.067 175.952 176.300 -0.467 0.000 1.137 226 D CA 0.384 54.217 54.000 -0.278 0.000 0.827 226 D CB 0.483 41.204 40.800 -0.133 0.000 1.141 226 D HN 0.256 nan 8.370 nan 0.000 0.517 227 T N 0.164 114.189 114.554 -0.881 0.000 3.109 227 T HA 0.463 4.813 4.350 0.000 0.000 0.311 227 T C -1.440 172.558 174.700 -1.170 0.000 1.011 227 T CA -0.471 61.152 62.100 -0.794 0.000 1.026 227 T CB 0.984 69.582 68.868 -0.449 0.000 1.047 227 T HN -0.038 nan 8.240 nan 0.000 0.448 228 F N 2.042 121.672 119.950 -0.533 0.000 2.460 228 F HA 0.389 4.916 4.527 0.000 0.000 0.341 228 F C -0.230 175.133 175.800 -0.729 0.000 1.130 228 F CA -1.231 56.416 58.000 -0.588 0.000 0.962 228 F CB 1.081 39.776 39.000 -0.509 0.000 1.171 228 F HN 0.582 nan 8.300 nan 0.000 0.436 229 Y N 4.269 124.464 120.300 -0.175 0.000 2.517 229 Y HA 0.200 4.751 4.550 0.000 0.000 0.341 229 Y C 0.551 176.234 175.900 -0.361 0.000 1.247 229 Y CA -0.452 57.494 58.100 -0.257 0.000 1.774 229 Y CB -0.540 37.770 38.460 -0.251 0.000 1.641 229 Y HN 0.439 nan 8.280 nan 0.000 0.457 230 M N 1.644 120.955 119.600 -0.482 0.000 2.363 230 M HA 0.358 4.838 4.480 0.000 0.000 0.280 230 M C 0.070 176.023 176.300 -0.579 0.000 1.182 230 M CA -0.635 54.284 55.300 -0.634 0.000 0.974 230 M CB 0.963 32.984 32.600 -0.966 0.000 1.452 230 M HN 0.432 nan 8.290 nan 0.000 0.507 231 N N 0.415 118.887 118.700 -0.380 0.000 4.190 231 N HA 0.196 4.936 4.740 0.000 0.000 0.184 231 N C -2.490 173.024 175.510 0.006 0.000 1.230 231 N CA -0.054 52.931 53.050 -0.110 0.000 0.927 231 N CB 0.959 39.417 38.487 -0.049 0.000 1.653 231 N HN 0.442 nan 8.380 nan 0.000 0.832 232 V N 2.354 122.338 119.914 0.117 0.000 2.483 232 V HA 0.556 4.676 4.120 0.000 0.000 0.295 232 V C 0.335 176.499 176.094 0.117 0.000 1.035 232 V CA -0.630 61.756 62.300 0.143 0.000 0.896 232 V CB 1.746 33.712 31.823 0.239 0.000 0.986 232 V HN 0.612 nan 8.190 nan 0.000 0.447 233 E N 2.861 123.114 120.200 0.089 0.000 2.248 233 E HA 0.638 4.988 4.350 0.000 0.000 0.267 233 E C -1.102 175.538 176.600 0.067 0.000 0.877 233 E CA -0.426 56.017 56.400 0.071 0.000 0.759 233 E CB 2.089 31.821 29.700 0.054 0.000 1.182 233 E HN 0.654 nan 8.360 nan 0.000 0.418 234 S N 2.776 118.512 115.700 0.060 0.000 2.568 234 S HA 0.274 4.744 4.470 0.000 0.000 0.302 234 S C 0.166 174.794 174.600 0.046 0.000 1.082 234 S CA -0.526 57.708 58.200 0.056 0.000 1.009 234 S CB 1.778 65.012 63.200 0.056 0.000 1.069 234 S HN 0.551 nan 8.310 nan 0.000 0.500 235 V N 3.282 123.222 119.914 0.044 0.000 3.174 235 V HA 0.463 4.584 4.120 0.000 0.000 0.254 235 V C 1.232 177.345 176.094 0.032 0.000 1.120 235 V CA 1.734 64.055 62.300 0.035 0.000 1.114 235 V CB -0.144 31.699 31.823 0.033 0.000 0.756 235 V HN 1.511 nan 8.190 nan 0.000 0.467 236 G N 0.077 108.899 108.800 0.037 0.000 2.227 236 G HA2 -0.218 3.742 3.960 0.000 0.000 0.168 236 G HA3 -0.218 3.742 3.960 0.000 0.000 0.168 236 G C 0.933 175.856 174.900 0.039 0.000 1.006 236 G CA 0.733 45.855 45.100 0.036 0.000 0.684 236 G HN 1.077 nan 8.290 nan 0.000 0.489 237 S N -0.754 114.971 115.700 0.042 0.000 2.522 237 S HA 0.508 4.978 4.470 0.000 0.000 0.227 237 S C 0.651 175.280 174.600 0.047 0.000 0.986 237 S CA 0.781 59.008 58.200 0.045 0.000 0.929 237 S CB 0.528 63.758 63.200 0.050 0.000 0.769 237 S HN 0.612 nan 8.310 nan 0.000 0.529 238 I N 2.641 123.238 120.570 0.046 0.000 2.607 238 I HA 0.386 4.556 4.170 0.000 0.000 0.290 238 I C -2.617 173.524 176.117 0.040 0.000 1.129 238 I CA -2.497 58.829 61.300 0.042 0.000 1.042 238 I CB 2.841 40.869 38.000 0.047 0.000 1.242 238 I HN -0.079 nan 8.210 nan 0.000 0.421 239 P HA 0.088 nan 4.420 nan 0.000 0.272 239 P C 0.919 178.240 177.300 0.035 0.000 1.230 239 P CA -0.237 62.883 63.100 0.033 0.000 0.788 239 P CB 1.309 33.024 31.700 0.026 0.000 0.949 240 V N 1.846 121.784 119.914 0.040 0.000 2.231 240 V HA -0.302 3.818 4.120 0.000 0.000 0.248 240 V C 2.390 178.507 176.094 0.039 0.000 1.054 240 V CA 2.606 64.935 62.300 0.048 0.000 1.015 240 V CB -1.749 30.110 31.823 0.059 0.000 0.638 240 V HN 0.606 nan 8.190 nan 0.000 0.444 241 D N -0.171 120.241 120.400 0.020 0.000 2.191 241 D HA -0.299 4.341 4.640 0.000 0.000 0.195 241 D C 1.940 178.235 176.300 -0.009 0.000 1.003 241 D CA 1.635 55.628 54.000 -0.012 0.000 0.867 241 D CB -0.482 40.307 40.800 -0.018 0.000 0.926 241 D HN 0.428 nan 8.370 nan 0.000 0.450 242 Q N 0.151 119.958 119.800 0.010 0.000 2.311 242 Q HA 0.042 4.382 4.340 0.000 0.000 0.203 242 Q C 2.562 178.577 176.000 0.024 0.000 0.954 242 Q CA 0.124 55.935 55.803 0.013 0.000 0.885 242 Q CB -0.094 28.655 28.738 0.018 0.000 0.963 242 Q HN 0.321 nan 8.270 nan 0.000 0.471 243 V N -0.037 119.901 119.914 0.040 0.000 2.358 243 V HA -0.197 3.923 4.120 0.000 0.000 0.246 243 V C 2.320 178.449 176.094 0.059 0.000 1.047 243 V CA 1.341 63.676 62.300 0.057 0.000 1.035 243 V CB -0.507 31.362 31.823 0.077 0.000 0.658 243 V HN 0.095 nan 8.190 nan 0.000 0.452 244 V N -0.885 119.057 119.914 0.048 0.000 2.358 244 V HA -0.170 3.951 4.120 0.000 0.000 0.246 244 V C 2.343 178.438 176.094 0.003 0.000 1.047 244 V CA 1.672 63.989 62.300 0.029 0.000 1.035 244 V CB -0.367 31.422 31.823 -0.058 0.000 0.658 244 V HN 0.387 nan 8.190 nan 0.000 0.452 245 V N -0.421 119.486 119.914 -0.011 0.000 2.488 245 V HA -0.116 4.004 4.120 0.000 0.000 0.246 245 V C 2.620 178.715 176.094 0.001 0.000 1.046 245 V CA 1.691 63.980 62.300 -0.018 0.000 1.053 245 V CB -0.513 31.297 31.823 -0.023 0.000 0.679 245 V HN 0.431 nan 8.190 nan 0.000 0.458 246 R N -0.212 120.294 120.500 0.011 0.000 2.148 246 R HA -0.044 4.296 4.340 0.000 0.000 0.223 246 R C 2.327 178.641 176.300 0.024 0.000 1.088 246 R CA 1.126 57.236 56.100 0.016 0.000 0.985 246 R CB -0.626 29.686 30.300 0.020 0.000 0.880 246 R HN 0.591 nan 8.270 nan 0.000 0.451 247 G N 1.892 110.711 108.800 0.032 0.000 2.480 247 G HA2 -0.230 3.730 3.960 0.000 0.000 0.216 247 G HA3 -0.230 3.730 3.960 0.000 0.000 0.216 247 G C 1.321 176.241 174.900 0.033 0.000 1.200 247 G CA 0.613 45.737 45.100 0.041 0.000 0.782 247 G HN 0.055 nan 8.290 nan 0.000 0.554 248 I N 1.855 122.441 120.570 0.027 0.000 2.151 248 I HA -0.191 3.979 4.170 0.000 0.000 0.243 248 I C 2.261 178.386 176.117 0.014 0.000 1.080 248 I CA 1.836 63.147 61.300 0.019 0.000 1.339 248 I CB -1.314 36.690 38.000 0.006 0.000 1.039 248 I HN 0.226 nan 8.210 nan 0.000 0.409 249 D N 0.467 120.874 120.400 0.011 0.000 2.144 249 D HA -0.154 4.486 4.640 0.000 0.000 0.199 249 D C 2.052 178.361 176.300 0.014 0.000 0.984 249 D CA 1.669 55.675 54.000 0.010 0.000 0.834 249 D CB 0.188 40.992 40.800 0.007 0.000 0.955 249 D HN 0.237 nan 8.370 nan 0.000 0.465 250 T N 0.334 114.899 114.554 0.018 0.000 2.821 250 T HA -0.117 4.233 4.350 0.000 0.000 0.267 250 T C 1.690 176.399 174.700 0.016 0.000 1.046 250 T CA 0.424 62.536 62.100 0.020 0.000 1.139 250 T CB -0.259 68.624 68.868 0.025 0.000 0.871 250 T HN 0.064 nan 8.240 nan 0.000 0.454 251 L N 1.666 122.898 121.223 0.016 0.000 1.990 251 L HA -0.162 4.178 4.340 0.000 0.000 0.213 251 L C 2.675 179.550 176.870 0.009 0.000 1.072 251 L CA 1.896 56.743 54.840 0.012 0.000 0.755 251 L CB -1.178 40.889 42.059 0.014 0.000 0.889 251 L HN 0.362 nan 8.230 nan 0.000 0.432 252 Q N -0.727 119.079 119.800 0.010 0.000 2.096 252 Q HA -0.262 4.078 4.340 0.000 0.000 0.204 252 Q C 2.134 178.139 176.000 0.008 0.000 0.982 252 Q CA 1.950 57.758 55.803 0.008 0.000 0.850 252 Q CB -0.103 28.639 28.738 0.007 0.000 0.901 252 Q HN 0.483 nan 8.270 nan 0.000 0.422 253 K N 0.243 120.649 120.400 0.009 0.000 2.148 253 K HA -0.115 4.205 4.320 0.000 0.000 0.204 253 K C 2.163 178.767 176.600 0.007 0.000 1.050 253 K CA 1.356 57.649 56.287 0.009 0.000 0.942 253 K CB 0.065 32.574 32.500 0.014 0.000 0.724 253 K HN 0.184 nan 8.250 nan 0.000 0.446 254 K N 0.473 120.876 120.400 0.005 0.000 1.991 254 K HA -0.128 4.192 4.320 0.000 0.000 0.212 254 K C 1.920 178.520 176.600 0.000 0.000 1.049 254 K CA 1.466 57.753 56.287 0.001 0.000 0.932 254 K CB -0.166 32.334 32.500 -0.000 0.000 0.717 254 K HN -0.076 nan 8.250 nan 0.000 0.441 255 V N 0.930 120.845 119.914 0.002 0.000 2.913 255 V HA -0.182 3.938 4.120 0.000 0.000 0.260 255 V C 1.997 178.092 176.094 0.002 0.000 1.098 255 V CA 1.780 64.081 62.300 0.001 0.000 1.121 255 V CB -0.455 31.370 31.823 0.003 0.000 0.714 255 V HN 0.364 nan 8.190 nan 0.000 0.487 256 A N 0.387 123.209 122.820 0.003 0.000 2.030 256 A HA -0.041 4.279 4.320 0.000 0.000 0.215 256 A C 2.392 179.978 177.584 0.002 0.000 1.164 256 A CA 1.139 53.178 52.037 0.003 0.000 0.697 256 A CB -0.365 18.638 19.000 0.005 0.000 0.827 256 A HN 0.620 nan 8.150 nan 0.000 0.457 257 S N -0.343 115.357 115.700 0.001 0.000 2.515 257 S HA 0.017 4.487 4.470 0.000 0.000 0.231 257 S C 1.638 176.237 174.600 -0.002 0.000 0.987 257 S CA 1.017 59.216 58.200 -0.001 0.000 0.936 257 S CB -0.556 62.642 63.200 -0.003 0.000 0.766 257 S HN 0.448 nan 8.310 nan 0.000 0.528 258 I N 0.895 121.464 120.570 -0.002 0.000 2.296 258 I HA -0.008 4.162 4.170 0.000 0.000 0.242 258 I C 2.314 178.430 176.117 -0.001 0.000 1.087 258 I CA 0.705 62.003 61.300 -0.002 0.000 1.393 258 I CB -0.248 37.750 38.000 -0.003 0.000 1.093 258 I HN 0.248 nan 8.210 nan 0.000 0.421 259 L N 0.297 121.520 121.223 0.000 0.000 2.089 259 L HA -0.255 4.085 4.340 0.000 0.000 0.213 259 L C 2.529 179.400 176.870 0.001 0.000 1.079 259 L CA 1.126 55.967 54.840 0.001 0.000 0.758 259 L CB -0.676 41.384 42.059 0.002 0.000 0.891 259 L HN 0.358 nan 8.230 nan 0.000 0.433 260 L N -0.291 120.933 121.223 0.001 0.000 2.362 260 L HA -0.034 4.306 4.340 0.000 0.000 0.219 260 L C 2.011 178.882 176.870 0.001 0.000 1.134 260 L CA 1.857 56.698 54.840 0.002 0.000 0.807 260 L CB -0.461 41.600 42.059 0.003 0.000 0.927 260 L HN 0.102 nan 8.230 nan 0.000 0.447 261 A N -1.719 121.101 122.820 -0.000 0.000 2.382 261 A HA 0.290 4.610 4.320 0.000 0.000 0.228 261 A C 1.925 179.508 177.584 -0.001 0.000 1.217 261 A CA -0.035 52.001 52.037 -0.001 0.000 0.923 261 A CB -0.247 18.751 19.000 -0.003 0.000 0.979 261 A HN 0.377 nan 8.150 nan 0.000 0.515 262 L N -0.507 120.716 121.223 -0.001 0.000 1.976 262 L HA -0.170 4.170 4.340 0.000 0.000 0.209 262 L C 2.685 179.555 176.870 0.000 0.000 1.071 262 L CA 1.972 56.812 54.840 -0.000 0.000 0.746 262 L CB -1.112 40.947 42.059 -0.000 0.000 0.890 262 L HN 0.319 nan 8.230 nan 0.000 0.432 263 T N -1.085 113.470 114.554 0.001 0.000 2.680 263 T HA -0.349 4.001 4.350 0.000 0.000 0.268 263 T C 1.761 176.462 174.700 0.001 0.000 1.033 263 T CA 1.830 63.931 62.100 0.001 0.000 1.152 263 T CB -0.231 68.639 68.868 0.002 0.000 0.859 263 T HN 0.255 nan 8.240 nan 0.000 0.452 264 Q N -0.818 118.983 119.800 0.001 0.000 2.403 264 Q HA 0.305 4.646 4.340 0.000 0.000 0.203 264 Q C 1.857 177.857 176.000 0.000 0.000 0.932 264 Q CA 0.244 56.047 55.803 0.001 0.000 0.945 264 Q CB -0.081 28.658 28.738 0.001 0.000 1.045 264 Q HN 0.474 nan 8.270 nan 0.000 0.511 265 M N -0.083 119.517 119.600 -0.000 0.000 2.388 265 M HA -0.004 4.476 4.480 0.000 0.000 0.265 265 M C -0.073 176.227 176.300 0.000 0.000 1.088 265 M CA 0.477 55.776 55.300 -0.000 0.000 1.134 265 M CB 0.416 33.015 32.600 -0.001 0.000 1.384 265 M HN 0.109 nan 8.290 nan 0.000 0.447 266 D N -0.287 120.113 120.400 0.000 0.000 2.348 266 D HA 0.243 4.883 4.640 0.000 0.000 0.272 266 D C 0.588 176.889 176.300 0.001 0.000 1.237 266 D CA -0.226 53.775 54.000 0.001 0.000 1.042 266 D CB 0.063 40.864 40.800 0.001 0.000 1.117 266 D HN 0.113 nan 8.370 nan 0.000 0.548 267 Q N -1.470 118.331 119.800 0.001 0.000 1.208 267 Q HA -0.141 4.199 4.340 0.000 0.000 0.276 267 Q C -0.870 175.130 176.000 0.001 0.000 0.988 267 Q CA 1.252 57.056 55.803 0.001 0.000 0.848 267 Q CB -0.958 27.781 28.738 0.002 0.000 3.478 267 Q HN 0.499 nan 8.270 nan 0.000 0.445 268 D N 0.000 120.401 120.400 0.001 0.000 6.856 268 D HA 0.000 4.640 4.640 0.000 0.000 0.175 268 D CA 0.000 54.001 54.000 0.001 0.000 0.868 268 D CB 0.000 40.801 40.800 0.001 0.000 0.688 268 D HN 0.000 nan 8.370 nan 0.000 0.683