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 2hik_1_A DATA FIRST_RESID 2 DATA SEQUENCE FKIVYPNAKD FFSFINSITN VTDSIILNFT EDGIFSRHLT EDKVLXAIXR DATA SEQUENCE IPKDVLSEYS IDSPTSVKLD VSSVKKILSK ASSKKATIEL TETDSGLKII DATA SEQUENCE IRDEKSGAKS TIYIKAEKGQ VEQLTEPKVN LAVNFTTDES VLNVIAADVT DATA SEQUENCE LVGEEXRIST EEDKIKIEAG EEGKRYVAFL XKDKPLKELS IDTSASSSYS DATA SEQUENCE AEXFKDAVKG LRGFSAPTXV SFGENLPXKI DVEAVSGGHX IFWIAPRLL 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 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.632 175.800 -0.280 0.000 0.967 2 F CA 0.000 57.821 58.000 -0.299 0.000 1.383 2 F CB 0.000 38.723 39.000 -0.462 0.000 1.145 3 K N 2.030 122.421 120.400 -0.014 0.000 2.565 3 K HA 0.734 5.051 4.320 -0.005 0.000 0.251 3 K C -2.432 174.159 176.600 -0.014 0.000 0.956 3 K CA -0.593 55.681 56.287 -0.022 0.000 0.809 3 K CB 1.991 34.456 32.500 -0.059 0.000 1.267 3 K HN 0.711 nan 8.250 nan 0.000 0.438 4 I N 3.901 124.486 120.570 0.026 0.000 2.418 4 I HA 0.305 4.472 4.170 -0.005 0.000 0.287 4 I C -0.931 175.212 176.117 0.043 0.000 1.008 4 I CA -0.713 60.640 61.300 0.090 0.000 1.104 4 I CB 2.051 40.108 38.000 0.095 0.000 1.264 4 I HN 0.209 nan 8.210 nan 0.000 0.438 5 V N 6.811 126.771 119.914 0.078 0.000 2.409 5 V HA 0.360 4.477 4.120 -0.005 0.000 0.291 5 V C -1.157 175.000 176.094 0.104 0.000 1.020 5 V CA -0.823 61.504 62.300 0.046 0.000 0.848 5 V CB 1.496 33.335 31.823 0.026 0.000 0.990 5 V HN 0.531 nan 8.190 nan 0.000 0.430 6 Y N 7.570 127.842 120.300 -0.047 0.000 2.341 6 Y HA 0.467 5.014 4.550 -0.005 0.000 0.338 6 Y C -1.861 174.070 175.900 0.052 0.000 0.965 6 Y CA -2.101 56.019 58.100 0.035 0.000 1.108 6 Y CB 2.751 41.261 38.460 0.084 0.000 1.180 6 Y HN 0.473 nan 8.280 nan 0.000 0.458 7 P HA -0.232 nan 4.420 nan 0.000 0.216 7 P C -0.521 176.769 177.300 -0.017 0.000 1.154 7 P CA 1.616 64.604 63.100 -0.186 0.000 0.865 7 P CB 0.238 31.767 31.700 -0.285 0.000 0.789 8 N N -1.669 117.103 118.700 0.119 0.000 2.531 8 N HA 0.286 5.023 4.740 -0.005 0.000 0.268 8 N C 0.729 176.507 175.510 0.445 0.000 1.023 8 N CA -0.124 53.087 53.050 0.269 0.000 0.896 8 N CB 1.456 40.079 38.487 0.226 0.000 1.233 8 N HN -0.196 nan 8.380 nan 0.000 0.512 9 A N 4.333 127.323 122.820 0.284 0.000 1.908 9 A HA -0.152 4.165 4.320 -0.005 0.000 0.218 9 A C 2.097 179.863 177.584 0.303 0.000 1.181 9 A CA 1.188 53.387 52.037 0.271 0.000 0.627 9 A CB -0.226 18.853 19.000 0.132 0.000 0.818 9 A HN 0.654 nan 8.150 nan 0.000 0.445 10 K N -0.285 120.245 120.400 0.216 0.000 2.063 10 K HA -0.178 4.139 4.320 -0.005 0.000 0.208 10 K C 1.534 178.207 176.600 0.121 0.000 1.048 10 K CA 1.692 58.089 56.287 0.183 0.000 0.928 10 K CB -0.426 32.131 32.500 0.094 0.000 0.713 10 K HN 0.493 nan 8.250 nan 0.000 0.442 11 D N -0.275 120.220 120.400 0.158 0.000 2.117 11 D HA -0.142 4.495 4.640 -0.005 0.000 0.198 11 D C 1.778 178.127 176.300 0.083 0.000 0.982 11 D CA 0.770 54.813 54.000 0.071 0.000 0.828 11 D CB -0.260 40.768 40.800 0.380 0.000 0.967 11 D HN 0.111 nan 8.370 nan 0.000 0.464 12 F N 0.500 120.533 119.950 0.139 0.000 2.146 12 F HA -0.182 4.342 4.527 -0.005 0.000 0.298 12 F C 2.091 178.032 175.800 0.236 0.000 1.096 12 F CA 0.818 58.915 58.000 0.161 0.000 1.275 12 F CB -0.187 38.815 39.000 0.003 0.000 1.008 12 F HN -0.155 nan 8.300 nan 0.000 0.480 13 F N 0.631 120.709 119.950 0.212 0.000 2.126 13 F HA -0.185 4.339 4.527 -0.005 0.000 0.299 13 F C 2.514 178.288 175.800 -0.043 0.000 1.096 13 F CA 1.765 59.819 58.000 0.090 0.000 1.255 13 F CB -1.180 37.859 39.000 0.065 0.000 0.997 13 F HN -0.111 nan 8.300 nan 0.000 0.479 14 S N 0.401 115.918 115.700 -0.304 0.000 2.374 14 S HA -0.235 4.233 4.470 -0.005 0.000 0.227 14 S C 2.021 176.436 174.600 -0.309 0.000 1.037 14 S CA 1.743 59.613 58.200 -0.550 0.000 1.024 14 S CB -0.883 61.724 63.200 -0.989 0.000 0.861 14 S HN 0.456 nan 8.310 nan 0.000 0.456 15 F N 1.332 121.219 119.950 -0.105 0.000 2.095 15 F HA -0.160 4.364 4.527 -0.005 0.000 0.298 15 F C 2.159 177.815 175.800 -0.240 0.000 1.104 15 F CA 0.719 58.637 58.000 -0.136 0.000 1.232 15 F CB -0.322 38.437 39.000 -0.401 0.000 0.987 15 F HN 0.203 nan 8.300 nan 0.000 0.475 16 I N -0.070 120.443 120.570 -0.094 0.000 2.252 16 I HA -0.268 3.899 4.170 -0.005 0.000 0.245 16 I C 2.004 178.039 176.117 -0.136 0.000 1.102 16 I CA 1.244 62.485 61.300 -0.098 0.000 1.385 16 I CB -1.529 36.492 38.000 0.036 0.000 1.064 16 I HN 0.162 nan 8.210 nan 0.000 0.414 17 N N 1.109 119.634 118.700 -0.293 0.000 2.104 17 N HA -0.139 4.598 4.740 -0.005 0.000 0.190 17 N C 2.063 177.493 175.510 -0.133 0.000 1.024 17 N CA 1.570 54.430 53.050 -0.318 0.000 0.853 17 N CB -0.226 37.924 38.487 -0.562 0.000 1.008 17 N HN 0.255 nan 8.380 nan 0.000 0.424 18 S N 0.922 116.595 115.700 -0.045 0.000 2.345 18 S HA -0.010 4.457 4.470 -0.005 0.000 0.220 18 S C 2.043 176.708 174.600 0.109 0.000 1.031 18 S CA 0.981 59.259 58.200 0.130 0.000 0.996 18 S CB -0.216 63.146 63.200 0.269 0.000 0.882 18 S HN 0.517 nan 8.310 nan 0.000 0.445 19 I N 0.951 121.523 120.570 0.004 0.000 2.439 19 I HA -0.005 4.162 4.170 -0.005 0.000 0.251 19 I C 0.599 176.600 176.117 -0.193 0.000 1.139 19 I CA 0.900 62.186 61.300 -0.024 0.000 1.438 19 I CB -1.102 36.866 38.000 -0.052 0.000 1.085 19 I HN 0.161 nan 8.210 nan 0.000 0.427 20 T N -0.440 114.011 114.554 -0.172 0.000 3.471 20 T HA 0.291 4.638 4.350 -0.005 0.000 0.355 20 T C 0.286 174.907 174.700 -0.131 0.000 1.775 20 T CA -0.560 61.407 62.100 -0.223 0.000 1.305 20 T CB 0.372 69.158 68.868 -0.137 0.000 1.171 20 T HN 0.265 nan 8.240 nan 0.000 0.776 21 N N 1.427 120.066 118.700 -0.102 0.000 2.244 21 N HA 0.019 4.756 4.740 -0.005 0.000 0.189 21 N C 1.610 177.114 175.510 -0.009 0.000 1.047 21 N CA 0.656 53.697 53.050 -0.015 0.000 0.870 21 N CB -0.157 38.371 38.487 0.067 0.000 1.041 21 N HN 0.303 nan 8.380 nan 0.000 0.448 22 V N -0.552 119.378 119.914 0.027 0.000 3.354 22 V HA 0.169 4.286 4.120 -0.005 0.000 0.258 22 V C 0.707 176.811 176.094 0.016 0.000 1.159 22 V CA 0.779 63.103 62.300 0.040 0.000 1.125 22 V CB 0.022 31.895 31.823 0.085 0.000 0.774 22 V HN 0.371 nan 8.190 nan 0.000 0.464 23 T N -1.200 113.324 114.554 -0.049 0.000 2.948 23 T HA 0.320 4.667 4.350 -0.005 0.000 0.285 23 T C 0.231 174.877 174.700 -0.091 0.000 1.019 23 T CA -0.293 61.766 62.100 -0.069 0.000 1.013 23 T CB 1.455 70.257 68.868 -0.110 0.000 1.117 23 T HN 0.319 nan 8.240 nan 0.000 0.533 24 D N 0.613 120.982 120.400 -0.053 0.000 2.500 24 D HA 0.180 4.817 4.640 -0.005 0.000 0.218 24 D C 0.030 176.311 176.300 -0.032 0.000 1.140 24 D CA 0.088 54.067 54.000 -0.035 0.000 0.830 24 D CB 0.683 41.481 40.800 -0.003 0.000 1.055 24 D HN 0.366 nan 8.370 nan 0.000 0.512 25 S N 1.054 116.732 115.700 -0.037 0.000 2.475 25 S HA 0.518 4.985 4.470 -0.005 0.000 0.281 25 S C -0.282 174.287 174.600 -0.051 0.000 1.198 25 S CA -0.547 57.639 58.200 -0.023 0.000 1.063 25 S CB 0.429 63.630 63.200 0.003 0.000 0.972 25 S HN 0.192 nan 8.310 nan 0.000 0.486 26 I N 5.612 126.155 120.570 -0.045 0.000 2.533 26 I HA 0.522 4.689 4.170 -0.005 0.000 0.290 26 I C -1.576 174.498 176.117 -0.073 0.000 1.056 26 I CA -1.222 60.038 61.300 -0.067 0.000 1.057 26 I CB 1.516 39.470 38.000 -0.076 0.000 1.240 26 I HN 0.611 nan 8.210 nan 0.000 0.423 27 I N 8.187 128.697 120.570 -0.100 0.000 2.347 27 I HA 0.289 4.456 4.170 -0.005 0.000 0.283 27 I C -0.473 175.473 176.117 -0.286 0.000 1.058 27 I CA -0.368 60.839 61.300 -0.156 0.000 1.202 27 I CB 1.041 38.965 38.000 -0.126 0.000 1.386 27 I HN 0.401 nan 8.210 nan 0.000 0.475 28 L N 7.102 128.119 121.223 -0.344 0.000 2.319 28 L HA 0.330 4.667 4.340 -0.005 0.000 0.280 28 L C -0.054 176.277 176.870 -0.898 0.000 1.099 28 L CA -0.157 54.341 54.840 -0.571 0.000 0.828 28 L CB 0.296 42.069 42.059 -0.477 0.000 1.150 28 L HN 0.584 nan 8.230 nan 0.000 0.442 29 N N 4.322 122.380 118.700 -1.071 0.000 2.372 29 N HA 0.428 5.165 4.740 -0.005 0.000 0.291 29 N C -1.207 173.757 175.510 -0.910 0.000 1.024 29 N CA -0.373 52.044 53.050 -1.055 0.000 0.873 29 N CB 1.853 39.552 38.487 -1.313 0.000 1.206 29 N HN 0.268 nan 8.380 nan 0.000 0.486 30 F N 0.737 120.568 119.950 -0.198 0.000 2.402 30 F HA 0.329 4.853 4.527 -0.005 0.000 0.355 30 F C 1.204 177.069 175.800 0.109 0.000 1.123 30 F CA -0.743 57.248 58.000 -0.015 0.000 1.021 30 F CB 1.357 40.269 39.000 -0.146 0.000 1.160 30 F HN 0.297 nan 8.300 nan 0.000 0.451 31 T N -1.921 112.863 114.554 0.383 0.000 2.841 31 T HA 0.315 4.662 4.350 -0.005 0.000 0.276 31 T C 0.897 175.791 174.700 0.323 0.000 1.003 31 T CA -0.820 61.461 62.100 0.302 0.000 0.995 31 T CB 1.476 70.511 68.868 0.279 0.000 1.260 31 T HN 0.380 nan 8.240 nan 0.000 0.581 32 E N 0.649 120.979 120.200 0.216 0.000 2.208 32 E HA -0.080 4.267 4.350 -0.005 0.000 0.193 32 E C 1.381 178.077 176.600 0.160 0.000 0.988 32 E CA 0.967 57.484 56.400 0.195 0.000 0.828 32 E CB -0.261 29.511 29.700 0.120 0.000 0.763 32 E HN 0.596 nan 8.360 nan 0.000 0.478 33 D N 0.046 120.510 120.400 0.107 0.000 2.162 33 D HA 0.067 4.704 4.640 -0.005 0.000 0.203 33 D C 1.297 177.578 176.300 -0.032 0.000 0.967 33 D CA 1.309 55.330 54.000 0.035 0.000 0.840 33 D CB 0.326 41.129 40.800 0.004 0.000 0.972 33 D HN 0.240 nan 8.370 nan 0.000 0.482 34 G N -0.365 108.412 108.800 -0.039 0.000 2.332 34 G HA2 0.109 4.066 3.960 -0.005 0.000 0.265 34 G HA3 0.109 4.066 3.960 -0.005 0.000 0.265 34 G C -1.336 173.537 174.900 -0.044 0.000 1.329 34 G CA -0.742 44.164 45.100 -0.323 0.000 0.949 34 G HN 0.066 nan 8.290 nan 0.000 0.476 35 I N 0.938 121.471 120.570 -0.062 0.000 2.519 35 I HA 0.629 4.796 4.170 -0.005 0.000 0.287 35 I C 0.060 176.205 176.117 0.046 0.000 1.047 35 I CA -0.325 61.020 61.300 0.075 0.000 1.381 35 I CB 0.749 38.822 38.000 0.121 0.000 1.417 35 I HN 0.639 nan 8.210 nan 0.000 0.540 36 F N 3.340 123.190 119.950 -0.167 0.000 2.608 36 F HA 0.777 5.301 4.527 -0.005 0.000 0.309 36 F C -0.885 174.788 175.800 -0.211 0.000 1.103 36 F CA -0.631 57.256 58.000 -0.190 0.000 0.954 36 F CB 1.723 40.639 39.000 -0.139 0.000 1.267 36 F HN 0.407 nan 8.300 nan 0.000 0.444 37 S N 2.778 118.383 115.700 -0.158 0.000 2.549 37 S HA 0.745 5.212 4.470 -0.005 0.000 0.280 37 S C -1.616 172.975 174.600 -0.015 0.000 1.109 37 S CA -0.731 57.333 58.200 -0.227 0.000 0.905 37 S CB 1.760 64.811 63.200 -0.249 0.000 1.081 37 S HN 1.018 nan 8.310 nan 0.000 0.477 38 R N 2.228 122.729 120.500 0.003 0.000 2.621 38 R HA 0.434 4.771 4.340 -0.005 0.000 0.284 38 R C -1.797 174.563 176.300 0.099 0.000 0.998 38 R CA -0.570 55.574 56.100 0.074 0.000 0.895 38 R CB 1.332 31.709 30.300 0.129 0.000 1.195 38 R HN 0.845 nan 8.270 nan 0.000 0.450 39 H N 5.909 124.975 119.070 -0.007 0.000 3.096 39 H HA 0.264 4.817 4.556 -0.005 0.000 0.335 39 H C -1.437 173.911 175.328 0.033 0.000 0.990 39 H CA -0.439 55.612 56.048 0.004 0.000 1.393 39 H CB 1.112 30.872 29.762 -0.003 0.000 1.742 39 H HN 0.478 nan 8.280 nan 0.000 0.501 40 L N 3.377 124.351 121.223 -0.415 0.000 2.439 40 L HA 0.255 4.592 4.340 -0.005 0.000 0.259 40 L C 1.161 177.664 176.870 -0.612 0.000 1.129 40 L CA -0.373 54.247 54.840 -0.367 0.000 0.803 40 L CB 1.479 43.442 42.059 -0.160 0.000 1.161 40 L HN 0.734 nan 8.230 nan 0.000 0.462 41 T N -2.684 111.705 114.554 -0.275 0.000 2.810 41 T HA 0.118 4.465 4.350 -0.005 0.000 0.277 41 T C 0.781 175.442 174.700 -0.064 0.000 0.973 41 T CA -0.572 61.442 62.100 -0.142 0.000 0.949 41 T CB 1.078 69.936 68.868 -0.017 0.000 1.075 41 T HN 0.600 nan 8.240 nan 0.000 0.537 42 E N 0.825 121.024 120.200 -0.002 0.000 2.077 42 E HA -0.178 4.169 4.350 -0.005 0.000 0.193 42 E C 1.404 178.008 176.600 0.006 0.000 0.989 42 E CA 1.777 58.184 56.400 0.012 0.000 0.800 42 E CB -0.297 29.421 29.700 0.029 0.000 0.746 42 E HN 0.796 nan 8.360 nan 0.000 0.452 43 D N -0.916 119.490 120.400 0.011 0.000 2.340 43 D HA 0.010 4.647 4.640 -0.005 0.000 0.217 43 D C -0.072 176.237 176.300 0.014 0.000 1.081 43 D CA 0.026 54.035 54.000 0.015 0.000 0.842 43 D CB 0.012 40.826 40.800 0.024 0.000 0.934 43 D HN 0.036 nan 8.370 nan 0.000 0.511 44 K N -0.920 119.480 120.400 0.001 0.000 3.088 44 K HA -0.177 4.140 4.320 -0.005 0.000 0.273 44 K C 0.820 177.437 176.600 0.027 0.000 1.111 44 K CA 0.742 57.028 56.287 -0.002 0.000 0.803 44 K CB -2.045 30.452 32.500 -0.005 0.000 1.226 44 K HN 0.256 nan 8.250 nan 0.000 0.485 45 V N -0.854 119.089 119.914 0.048 0.000 2.672 45 V HA 0.223 4.340 4.120 -0.005 0.000 0.242 45 V C 0.925 177.093 176.094 0.123 0.000 1.059 45 V CA 0.870 63.224 62.300 0.089 0.000 1.081 45 V CB 0.208 32.088 31.823 0.094 0.000 0.752 45 V HN 0.369 nan 8.190 nan 0.000 0.472 52 I N 4.018 124.512 120.570 -0.127 0.000 2.495 52 I HA 0.294 4.461 4.170 -0.005 0.000 0.277 52 I C -2.313 173.772 176.117 -0.053 0.000 1.045 52 I CA -2.150 59.094 61.300 -0.092 0.000 1.135 52 I CB 1.839 39.745 38.000 -0.155 0.000 1.241 52 I HN 0.169 nan 8.210 nan 0.000 0.469 53 P HA 0.003 nan 4.420 nan 0.000 0.267 53 P C 0.488 177.732 177.300 -0.093 0.000 1.200 53 P CA -0.156 62.919 63.100 -0.041 0.000 0.772 53 P CB 0.635 32.342 31.700 0.013 0.000 0.855 54 K N 1.911 122.221 120.400 -0.149 0.000 2.097 54 K HA -0.215 4.102 4.320 -0.005 0.000 0.206 54 K C 0.989 177.563 176.600 -0.043 0.000 1.049 54 K CA 2.200 58.370 56.287 -0.195 0.000 0.933 54 K CB -0.775 31.658 32.500 -0.112 0.000 0.717 54 K HN 0.412 nan 8.250 nan 0.000 0.442 55 D N 1.068 121.463 120.400 -0.007 0.000 2.264 55 D HA -0.130 4.507 4.640 -0.005 0.000 0.208 55 D C 1.748 178.057 176.300 0.015 0.000 0.966 55 D CA 0.528 54.538 54.000 0.015 0.000 0.864 55 D CB -0.097 40.714 40.800 0.019 0.000 0.933 55 D HN 0.073 nan 8.370 nan 0.000 0.499 56 V N 0.403 120.328 119.914 0.018 0.000 2.548 56 V HA -0.040 4.077 4.120 -0.005 0.000 0.249 56 V C 1.307 177.396 176.094 -0.008 0.000 1.055 56 V CA 0.701 63.014 62.300 0.021 0.000 1.065 56 V CB -0.479 31.391 31.823 0.079 0.000 0.681 56 V HN 0.255 nan 8.190 nan 0.000 0.462 57 L N -0.124 121.117 121.223 0.029 0.000 2.439 57 L HA 0.111 4.448 4.340 -0.005 0.000 0.269 57 L C 1.663 178.549 176.870 0.027 0.000 1.179 57 L CA 0.128 54.997 54.840 0.049 0.000 0.828 57 L CB 0.823 42.948 42.059 0.110 0.000 1.106 57 L HN 0.061 nan 8.230 nan 0.000 0.467 58 S N 0.383 116.089 115.700 0.011 0.000 2.357 58 S HA -0.039 4.428 4.470 -0.005 0.000 0.221 58 S C 0.420 175.047 174.600 0.046 0.000 1.031 58 S CA 1.039 59.246 58.200 0.012 0.000 0.982 58 S CB -0.026 63.169 63.200 -0.008 0.000 0.853 58 S HN 0.605 nan 8.310 nan 0.000 0.458 59 E N -0.601 119.644 120.200 0.075 0.000 2.256 59 E HA 0.451 4.798 4.350 -0.005 0.000 0.268 59 E C -2.011 174.702 176.600 0.187 0.000 0.877 59 E CA -0.492 55.965 56.400 0.095 0.000 0.757 59 E CB 1.942 31.672 29.700 0.051 0.000 1.183 59 E HN 0.227 nan 8.360 nan 0.000 0.418 60 Y N 2.063 122.374 120.300 0.018 0.000 2.315 60 Y HA 0.331 4.878 4.550 -0.005 0.000 0.324 60 Y C -1.261 174.648 175.900 0.016 0.000 1.062 60 Y CA -0.526 57.586 58.100 0.018 0.000 1.159 60 Y CB 1.541 40.026 38.460 0.040 0.000 1.145 60 Y HN 0.386 nan 8.280 nan 0.000 0.442 61 S N 6.844 122.315 115.700 -0.382 0.000 2.536 61 S HA 0.912 5.379 4.470 -0.005 0.000 0.298 61 S C -1.132 173.197 174.600 -0.452 0.000 1.083 61 S CA -0.532 57.476 58.200 -0.320 0.000 0.995 61 S CB 0.592 63.702 63.200 -0.149 0.000 1.058 61 S HN 0.626 nan 8.310 nan 0.000 0.488 62 I N 1.123 121.522 120.570 -0.286 0.000 2.644 62 I HA 0.538 4.705 4.170 -0.005 0.000 0.291 62 I C -0.487 175.607 176.117 -0.039 0.000 1.180 62 I CA -0.847 60.360 61.300 -0.156 0.000 1.040 62 I CB 2.055 39.951 38.000 -0.174 0.000 1.255 62 I HN 0.328 nan 8.210 nan 0.000 0.422 63 D N 2.143 122.558 120.400 0.024 0.000 2.137 63 D HA 0.033 4.670 4.640 -0.005 0.000 0.202 63 D C 0.582 176.908 176.300 0.043 0.000 0.970 63 D CA 1.498 55.513 54.000 0.025 0.000 0.837 63 D CB 0.390 41.206 40.800 0.026 0.000 0.981 63 D HN 0.557 nan 8.370 nan 0.000 0.475 64 S N -1.286 114.459 115.700 0.076 0.000 2.578 64 S HA 0.336 4.803 4.470 -0.005 0.000 0.285 64 S C -2.873 171.793 174.600 0.110 0.000 1.126 64 S CA -1.187 57.060 58.200 0.079 0.000 0.878 64 S CB 1.260 64.502 63.200 0.070 0.000 1.091 64 S HN -0.319 nan 8.310 nan 0.000 0.450 65 P HA 0.167 nan 4.420 nan 0.000 0.256 65 P C -0.698 176.668 177.300 0.111 0.000 1.173 65 P CA 0.652 63.828 63.100 0.128 0.000 0.768 65 P CB 0.314 32.084 31.700 0.115 0.000 0.758 66 T N 1.335 115.960 114.554 0.119 0.000 2.883 66 T HA 0.637 4.984 4.350 -0.005 0.000 0.296 66 T C -0.964 173.705 174.700 -0.051 0.000 1.117 66 T CA -0.599 61.551 62.100 0.084 0.000 1.006 66 T CB 1.004 69.980 68.868 0.181 0.000 1.191 66 T HN 0.223 nan 8.240 nan 0.000 0.508 67 S N 1.425 117.077 115.700 -0.079 0.000 2.503 67 S HA 0.760 5.227 4.470 -0.005 0.000 0.301 67 S C -0.612 173.919 174.600 -0.115 0.000 1.087 67 S CA -0.638 57.437 58.200 -0.208 0.000 1.042 67 S CB 1.158 64.250 63.200 -0.180 0.000 1.043 67 S HN 1.127 nan 8.310 nan 0.000 0.489 68 V N 0.503 120.313 119.914 -0.175 0.000 2.407 68 V HA 0.608 4.725 4.120 -0.005 0.000 0.291 68 V C -0.282 175.780 176.094 -0.054 0.000 1.018 68 V CA -0.887 61.393 62.300 -0.035 0.000 0.842 68 V CB 1.109 32.987 31.823 0.092 0.000 0.996 68 V HN 1.043 nan 8.190 nan 0.000 0.426 69 K N 5.624 126.015 120.400 -0.015 0.000 2.262 69 K HA 0.696 5.013 4.320 -0.005 0.000 0.282 69 K C -1.111 175.500 176.600 0.018 0.000 1.066 69 K CA -0.561 55.719 56.287 -0.012 0.000 0.901 69 K CB 1.096 33.592 32.500 -0.005 0.000 1.089 69 K HN 0.886 nan 8.250 nan 0.000 0.476 70 L N 1.121 122.354 121.223 0.017 0.000 2.431 70 L HA 0.489 4.826 4.340 -0.005 0.000 0.266 70 L C -0.783 176.106 176.870 0.032 0.000 0.978 70 L CA -0.996 53.868 54.840 0.040 0.000 0.822 70 L CB 1.662 43.761 42.059 0.067 0.000 1.310 70 L HN 0.360 nan 8.230 nan 0.000 0.409 71 D N 1.733 122.155 120.400 0.038 0.000 2.344 71 D HA 0.162 4.799 4.640 -0.005 0.000 0.253 71 D C 0.326 176.652 176.300 0.043 0.000 1.255 71 D CA 0.220 54.240 54.000 0.033 0.000 0.894 71 D CB 1.711 42.530 40.800 0.033 0.000 1.067 71 D HN 0.490 nan 8.370 nan 0.000 0.492 72 V N 3.442 123.379 119.914 0.039 0.000 3.621 72 V HA -0.054 4.063 4.120 -0.005 0.000 0.285 72 V C 1.908 178.038 176.094 0.060 0.000 1.346 72 V CA 1.155 63.490 62.300 0.059 0.000 1.104 72 V CB -0.455 31.407 31.823 0.065 0.000 0.913 72 V HN 0.709 nan 8.190 nan 0.000 0.432 73 S N 0.154 115.880 115.700 0.042 0.000 2.380 73 S HA -0.237 4.230 4.470 -0.005 0.000 0.229 73 S C 1.958 176.587 174.600 0.048 0.000 1.043 73 S CA 2.286 60.510 58.200 0.040 0.000 1.038 73 S CB -0.599 62.619 63.200 0.029 0.000 0.872 73 S HN 0.578 nan 8.310 nan 0.000 0.456 74 S N 1.013 116.740 115.700 0.045 0.000 2.388 74 S HA 0.136 4.603 4.470 -0.005 0.000 0.223 74 S C 1.992 176.615 174.600 0.039 0.000 1.034 74 S CA 0.802 59.025 58.200 0.039 0.000 0.963 74 S CB -0.420 62.801 63.200 0.035 0.000 0.827 74 S HN 0.418 nan 8.310 nan 0.000 0.481 75 V N 2.486 122.431 119.914 0.050 0.000 2.392 75 V HA -0.225 3.892 4.120 -0.005 0.000 0.249 75 V C 2.277 178.405 176.094 0.058 0.000 1.059 75 V CA 1.608 63.937 62.300 0.047 0.000 1.051 75 V CB -0.664 31.203 31.823 0.074 0.000 0.658 75 V HN 0.404 nan 8.190 nan 0.000 0.455 76 K N 0.304 120.782 120.400 0.130 0.000 2.015 76 K HA -0.266 4.051 4.320 -0.005 0.000 0.216 76 K C 2.247 178.922 176.600 0.124 0.000 1.052 76 K CA 2.104 58.543 56.287 0.254 0.000 0.937 76 K CB -0.290 32.338 32.500 0.213 0.000 0.719 76 K HN 0.489 nan 8.250 nan 0.000 0.446 77 K N 0.690 121.129 120.400 0.064 0.000 2.026 77 K HA -0.138 4.179 4.320 -0.005 0.000 0.208 77 K C 2.233 178.799 176.600 -0.057 0.000 1.048 77 K CA 1.778 58.078 56.287 0.021 0.000 0.929 77 K CB -0.360 32.153 32.500 0.023 0.000 0.713 77 K HN 0.384 nan 8.250 nan 0.000 0.439 78 I N -1.346 119.181 120.570 -0.072 0.000 2.761 78 I HA -0.104 4.063 4.170 -0.005 0.000 0.261 78 I C 1.985 177.986 176.117 -0.193 0.000 1.198 78 I CA 1.019 62.259 61.300 -0.100 0.000 1.482 78 I CB -0.266 37.696 38.000 -0.062 0.000 1.100 78 I HN 0.032 nan 8.210 nan 0.000 0.445 79 L N 1.440 122.470 121.223 -0.322 0.000 2.240 79 L HA -0.115 4.222 4.340 -0.005 0.000 0.211 79 L C 2.874 179.258 176.870 -0.811 0.000 1.106 79 L CA 1.332 55.833 54.840 -0.564 0.000 0.793 79 L CB -0.058 41.567 42.059 -0.723 0.000 0.927 79 L HN 0.492 nan 8.230 nan 0.000 0.446 80 S N -0.833 114.427 115.700 -0.733 0.000 2.362 80 S HA -0.166 4.301 4.470 -0.005 0.000 0.221 80 S C 1.877 176.372 174.600 -0.174 0.000 1.032 80 S CA 0.565 58.523 58.200 -0.404 0.000 0.973 80 S CB -0.225 62.946 63.200 -0.049 0.000 0.849 80 S HN 0.156 nan 8.310 nan 0.000 0.465 81 K N 2.330 122.649 120.400 -0.135 0.000 2.515 81 K HA 0.349 4.666 4.320 -0.005 0.000 0.196 81 K C 0.540 177.090 176.600 -0.083 0.000 1.038 81 K CA 0.575 56.815 56.287 -0.079 0.000 0.967 81 K CB -0.485 31.981 32.500 -0.056 0.000 0.780 81 K HN 0.544 nan 8.250 nan 0.000 0.483 82 A N 1.025 123.770 122.820 -0.124 0.000 2.457 82 A HA 0.105 4.422 4.320 -0.005 0.000 0.298 82 A C 0.056 177.595 177.584 -0.074 0.000 1.288 82 A CA -0.131 51.846 52.037 -0.099 0.000 0.956 82 A CB 0.131 19.057 19.000 -0.124 0.000 1.135 82 A HN 0.096 nan 8.150 nan 0.000 0.535 83 S N 3.080 118.754 115.700 -0.043 0.000 3.455 83 S HA 0.124 4.591 4.470 -0.005 0.000 0.288 83 S C 0.479 175.073 174.600 -0.011 0.000 1.231 83 S CA -0.307 57.879 58.200 -0.022 0.000 1.031 83 S CB -0.911 62.280 63.200 -0.016 0.000 1.570 83 S HN 0.622 nan 8.310 nan 0.000 0.519 84 S N 5.427 121.126 115.700 -0.003 0.000 3.919 84 S HA 0.135 4.602 4.470 -0.005 0.000 0.245 84 S C 1.104 175.721 174.600 0.029 0.000 1.344 84 S CA -0.496 57.715 58.200 0.018 0.000 0.896 84 S CB 0.298 63.523 63.200 0.041 0.000 1.557 84 S HN 0.670 nan 8.310 nan 0.000 0.468 85 K N 2.726 123.136 120.400 0.018 0.000 1.984 85 K HA -0.026 4.291 4.320 -0.005 0.000 0.219 85 K C 0.928 177.544 176.600 0.026 0.000 1.033 85 K CA 0.750 57.048 56.287 0.018 0.000 0.983 85 K CB -0.056 32.450 32.500 0.010 0.000 0.762 85 K HN 0.397 nan 8.250 nan 0.000 0.445 86 K N 0.914 121.327 120.400 0.021 0.000 2.981 86 K HA 0.449 4.766 4.320 -0.005 0.000 0.213 86 K C -0.732 175.882 176.600 0.022 0.000 1.154 86 K CA -0.396 55.904 56.287 0.022 0.000 1.111 86 K CB 1.279 33.787 32.500 0.013 0.000 0.975 86 K HN 0.088 nan 8.250 nan 0.000 0.462 87 A N 1.063 123.901 122.820 0.031 0.000 2.327 87 A HA 0.309 4.627 4.320 -0.005 0.000 0.283 87 A C -0.266 177.345 177.584 0.045 0.000 1.127 87 A CA -0.296 51.757 52.037 0.027 0.000 0.810 87 A CB 1.078 20.089 19.000 0.019 0.000 1.066 87 A HN 0.310 nan 8.150 nan 0.000 0.492 88 T N 2.397 116.968 114.554 0.028 0.000 2.779 88 T HA 0.511 4.858 4.350 -0.005 0.000 0.280 88 T C -0.354 174.356 174.700 0.017 0.000 0.987 88 T CA -0.368 61.753 62.100 0.035 0.000 0.966 88 T CB -0.007 68.868 68.868 0.012 0.000 0.933 88 T HN 0.558 nan 8.240 nan 0.000 0.442 89 I N 4.225 124.811 120.570 0.027 0.000 2.440 89 I HA 0.527 4.694 4.170 -0.005 0.000 0.294 89 I C -0.059 175.990 176.117 -0.113 0.000 0.995 89 I CA -0.444 60.817 61.300 -0.065 0.000 1.306 89 I CB 0.844 38.765 38.000 -0.132 0.000 1.407 89 I HN 0.691 nan 8.210 nan 0.000 0.501 90 E N 6.743 126.870 120.200 -0.122 0.000 2.248 90 E HA 0.486 4.833 4.350 -0.005 0.000 0.267 90 E C -1.948 174.590 176.600 -0.102 0.000 0.877 90 E CA -0.797 55.543 56.400 -0.099 0.000 0.759 90 E CB 1.865 31.531 29.700 -0.057 0.000 1.182 90 E HN 0.491 nan 8.360 nan 0.000 0.418 91 L N 3.197 124.382 121.223 -0.065 0.000 2.349 91 L HA 0.427 4.764 4.340 -0.005 0.000 0.278 91 L C -0.522 176.398 176.870 0.084 0.000 0.996 91 L CA -0.271 54.583 54.840 0.024 0.000 0.825 91 L CB 2.029 44.134 42.059 0.076 0.000 1.243 91 L HN 0.563 nan 8.230 nan 0.000 0.412 92 T N -0.751 113.842 114.554 0.064 0.000 2.932 92 T HA 0.523 4.870 4.350 -0.005 0.000 0.289 92 T C -0.347 174.224 174.700 -0.215 0.000 1.039 92 T CA -0.893 61.172 62.100 -0.059 0.000 1.024 92 T CB 1.940 70.752 68.868 -0.093 0.000 1.090 92 T HN 0.460 nan 8.240 nan 0.000 0.496 93 E N 0.615 120.327 120.200 -0.813 0.000 2.373 93 E HA 0.425 4.772 4.350 -0.005 0.000 0.267 93 E C -0.683 175.700 176.600 -0.361 0.000 1.032 93 E CA -0.199 55.595 56.400 -1.010 0.000 0.889 93 E CB 0.455 29.312 29.700 -1.404 0.000 0.984 93 E HN 0.712 nan 8.360 nan 0.000 0.425 94 T N 2.712 117.155 114.554 -0.185 0.000 2.883 94 T HA 0.065 4.412 4.350 -0.005 0.000 0.301 94 T C 0.226 174.899 174.700 -0.046 0.000 1.158 94 T CA -0.728 61.330 62.100 -0.070 0.000 1.007 94 T CB 1.454 70.338 68.868 0.027 0.000 1.186 94 T HN 0.592 nan 8.240 nan 0.000 0.499 95 D N 1.174 121.550 120.400 -0.040 0.000 2.106 95 D HA -0.148 4.489 4.640 -0.005 0.000 0.191 95 D C 1.970 178.265 176.300 -0.008 0.000 0.997 95 D CA 2.090 56.074 54.000 -0.028 0.000 0.834 95 D CB 0.026 40.804 40.800 -0.037 0.000 0.956 95 D HN 0.406 nan 8.370 nan 0.000 0.448 96 S N -1.397 114.299 115.700 -0.007 0.000 2.383 96 S HA 0.220 4.687 4.470 -0.005 0.000 0.227 96 S C 1.350 175.978 174.600 0.046 0.000 1.026 96 S CA 0.968 59.174 58.200 0.010 0.000 0.981 96 S CB 0.353 63.549 63.200 -0.007 0.000 0.818 96 S HN 0.624 nan 8.310 nan 0.000 0.472 97 G N -0.017 108.824 108.800 0.068 0.000 1.927 97 G HA2 0.125 4.082 3.960 -0.005 0.000 0.076 97 G HA3 0.125 4.082 3.960 -0.005 0.000 0.076 97 G C -0.927 174.063 174.900 0.150 0.000 0.850 97 G CA -0.598 44.567 45.100 0.108 0.000 1.089 97 G HN 0.228 nan 8.290 nan 0.000 0.317 98 L N 1.061 122.391 121.223 0.178 0.000 2.358 98 L HA 0.806 5.143 4.340 -0.005 0.000 0.268 98 L C -0.430 176.546 176.870 0.177 0.000 1.032 98 L CA -0.816 54.147 54.840 0.206 0.000 0.805 98 L CB 1.934 44.124 42.059 0.218 0.000 1.253 98 L HN 0.551 nan 8.230 nan 0.000 0.452 99 K N 2.600 123.074 120.400 0.124 0.000 2.615 99 K HA 0.495 4.812 4.320 -0.005 0.000 0.249 99 K C -1.777 174.797 176.600 -0.044 0.000 0.977 99 K CA -0.431 55.866 56.287 0.016 0.000 0.833 99 K CB 1.486 34.021 32.500 0.057 0.000 1.208 99 K HN 0.460 nan 8.250 nan 0.000 0.443 100 I N 6.891 127.379 120.570 -0.137 0.000 2.411 100 I HA 0.364 4.531 4.170 -0.005 0.000 0.284 100 I C -0.248 175.775 176.117 -0.156 0.000 1.012 100 I CA -0.922 60.317 61.300 -0.102 0.000 1.119 100 I CB 1.474 39.448 38.000 -0.044 0.000 1.261 100 I HN 0.539 nan 8.210 nan 0.000 0.448 101 I N 5.203 125.698 120.570 -0.125 0.000 2.382 101 I HA 0.599 4.766 4.170 -0.005 0.000 0.286 101 I C -1.121 174.947 176.117 -0.083 0.000 1.002 101 I CA -0.560 60.672 61.300 -0.114 0.000 1.135 101 I CB 1.329 39.269 38.000 -0.101 0.000 1.288 101 I HN 0.342 nan 8.210 nan 0.000 0.448 102 I N 6.807 127.332 120.570 -0.074 0.000 2.331 102 I HA 0.411 4.578 4.170 -0.005 0.000 0.292 102 I C 0.187 176.280 176.117 -0.040 0.000 0.998 102 I CA -0.227 61.043 61.300 -0.050 0.000 1.267 102 I CB 1.230 39.199 38.000 -0.051 0.000 1.386 102 I HN 0.540 nan 8.210 nan 0.000 0.476 103 R N 4.441 124.925 120.500 -0.026 0.000 2.247 103 R HA 0.251 4.588 4.340 -0.005 0.000 0.329 103 R C -0.770 175.524 176.300 -0.012 0.000 1.014 103 R CA -0.684 55.404 56.100 -0.020 0.000 0.907 103 R CB 0.724 31.014 30.300 -0.017 0.000 1.146 103 R HN 0.523 nan 8.270 nan 0.000 0.499 104 D N 1.901 122.293 120.400 -0.014 0.000 2.351 104 D HA -0.028 4.609 4.640 -0.005 0.000 0.251 104 D C 0.582 176.878 176.300 -0.006 0.000 1.137 104 D CA 0.149 54.143 54.000 -0.009 0.000 0.879 104 D CB 1.362 42.153 40.800 -0.014 0.000 1.181 104 D HN 0.386 nan 8.370 nan 0.000 0.448 105 E N 3.360 123.558 120.200 -0.003 0.000 2.033 105 E HA -0.114 4.233 4.350 -0.005 0.000 0.189 105 E C 1.854 178.452 176.600 -0.003 0.000 0.979 105 E CA 1.300 57.699 56.400 -0.002 0.000 0.802 105 E CB -0.074 29.627 29.700 0.001 0.000 0.763 105 E HN 0.606 nan 8.360 nan 0.000 0.449 106 K N 0.567 120.965 120.400 -0.003 0.000 2.031 106 K HA -0.021 4.296 4.320 -0.005 0.000 0.205 106 K C 2.197 178.795 176.600 -0.005 0.000 1.049 106 K CA 1.690 57.975 56.287 -0.003 0.000 0.939 106 K CB -1.059 31.440 32.500 -0.002 0.000 0.717 106 K HN 0.300 nan 8.250 nan 0.000 0.438 107 S N -1.909 113.788 115.700 -0.006 0.000 2.470 107 S HA 0.315 4.782 4.470 -0.005 0.000 0.225 107 S C 1.993 176.588 174.600 -0.008 0.000 1.006 107 S CA 1.058 59.253 58.200 -0.008 0.000 0.934 107 S CB 0.037 63.231 63.200 -0.010 0.000 0.778 107 S HN 1.661 nan 8.310 nan 0.000 0.517 108 G N 1.214 110.009 108.800 -0.008 0.000 2.179 108 G HA2 -0.174 3.784 3.960 -0.005 0.000 0.260 108 G HA3 -0.174 3.784 3.960 -0.005 0.000 0.260 108 G C 0.277 175.170 174.900 -0.011 0.000 0.977 108 G CA 0.030 45.124 45.100 -0.009 0.000 0.641 108 G HN 1.406 nan 8.290 nan 0.000 0.533 109 A N 0.328 123.140 122.820 -0.014 0.000 2.484 109 A HA 0.533 4.850 4.320 -0.005 0.000 0.268 109 A C 0.697 178.268 177.584 -0.022 0.000 1.114 109 A CA 1.026 53.052 52.037 -0.017 0.000 0.780 109 A CB 0.219 19.207 19.000 -0.020 0.000 1.061 109 A HN 0.500 nan 8.150 nan 0.000 0.505 110 K N 3.415 123.801 120.400 -0.022 0.000 2.385 110 K HA 0.220 4.537 4.320 -0.005 0.000 0.229 110 K C -0.132 176.445 176.600 -0.039 0.000 1.089 110 K CA -0.114 56.156 56.287 -0.029 0.000 1.060 110 K CB 0.071 32.557 32.500 -0.023 0.000 1.698 110 K HN 0.743 nan 8.250 nan 0.000 0.469 111 S N 1.315 116.986 115.700 -0.048 0.000 2.481 111 S HA 0.120 4.587 4.470 -0.005 0.000 0.276 111 S C 0.158 174.701 174.600 -0.096 0.000 1.247 111 S CA -0.684 57.479 58.200 -0.062 0.000 1.053 111 S CB 0.923 64.086 63.200 -0.062 0.000 0.925 111 S HN 0.494 nan 8.310 nan 0.000 0.491 112 T N 1.701 116.180 114.554 -0.125 0.000 2.797 112 T HA 0.676 5.023 4.350 -0.005 0.000 0.279 112 T C -0.237 174.255 174.700 -0.347 0.000 0.991 112 T CA -1.009 60.946 62.100 -0.242 0.000 0.979 112 T CB 0.481 69.190 68.868 -0.265 0.000 0.943 112 T HN 0.534 nan 8.240 nan 0.000 0.444 113 I N 2.511 122.833 120.570 -0.412 0.000 2.648 113 I HA 0.484 4.651 4.170 -0.005 0.000 0.304 113 I C -0.893 174.912 176.117 -0.520 0.000 1.009 113 I CA -1.382 59.723 61.300 -0.326 0.000 1.114 113 I CB 1.408 39.328 38.000 -0.134 0.000 1.293 113 I HN 0.783 nan 8.210 nan 0.000 0.449 114 Y N 4.667 124.980 120.300 0.021 0.000 2.373 114 Y HA 0.681 5.228 4.550 -0.005 0.000 0.336 114 Y C -0.092 175.828 175.900 0.033 0.000 0.979 114 Y CA -0.855 57.260 58.100 0.025 0.000 1.080 114 Y CB 2.180 40.648 38.460 0.014 0.000 1.190 114 Y HN 0.382 nan 8.280 nan 0.000 0.446 115 I N -0.057 120.630 120.570 0.194 0.000 2.722 115 I HA 0.462 4.629 4.170 -0.005 0.000 0.295 115 I C -0.886 175.301 176.117 0.118 0.000 1.161 115 I CA -1.439 59.940 61.300 0.131 0.000 1.032 115 I CB 2.138 40.200 38.000 0.105 0.000 1.244 115 I HN 0.391 nan 8.210 nan 0.000 0.421 116 K N 3.705 124.158 120.400 0.088 0.000 2.382 116 K HA 0.519 4.836 4.320 -0.005 0.000 0.286 116 K C -0.358 176.287 176.600 0.076 0.000 1.062 116 K CA 0.017 56.347 56.287 0.072 0.000 1.000 116 K CB 0.490 33.021 32.500 0.052 0.000 0.954 116 K HN 0.854 nan 8.250 nan 0.000 0.470 117 A N 4.176 127.049 122.820 0.088 0.000 2.324 117 A HA 0.271 4.588 4.320 -0.005 0.000 0.330 117 A C -0.876 176.755 177.584 0.078 0.000 1.165 117 A CA -0.705 51.389 52.037 0.095 0.000 0.813 117 A CB 1.177 20.265 19.000 0.146 0.000 1.197 117 A HN 0.770 nan 8.150 nan 0.000 0.484 118 E N 1.130 121.367 120.200 0.061 0.000 2.028 118 E HA 0.258 4.605 4.350 -0.005 0.000 0.266 118 E C -0.340 176.291 176.600 0.052 0.000 0.962 118 E CA -0.062 56.366 56.400 0.047 0.000 0.784 118 E CB 0.332 30.049 29.700 0.028 0.000 1.114 118 E HN 0.444 nan 8.360 nan 0.000 0.414 119 K N 3.440 123.883 120.400 0.071 0.000 2.121 119 K HA 0.250 4.567 4.320 -0.005 0.000 0.235 119 K C 0.014 176.650 176.600 0.061 0.000 1.200 119 K CA -0.122 56.220 56.287 0.092 0.000 1.115 119 K CB -0.120 32.454 32.500 0.122 0.000 1.474 119 K HN 0.606 nan 8.250 nan 0.000 0.295 120 G N 1.300 110.119 108.800 0.032 0.000 2.557 120 G HA2 0.122 4.079 3.960 -0.005 0.000 0.302 120 G HA3 0.122 4.079 3.960 -0.005 0.000 0.302 120 G C -0.865 174.043 174.900 0.014 0.000 1.311 120 G CA -0.755 44.356 45.100 0.018 0.000 1.030 120 G HN 0.638 nan 8.290 nan 0.000 0.509 121 Q N -0.654 119.154 119.800 0.013 0.000 2.352 121 Q HA 0.393 4.730 4.340 -0.005 0.000 0.260 121 Q C 0.155 176.157 176.000 0.003 0.000 0.976 121 Q CA -0.817 54.996 55.803 0.017 0.000 0.881 121 Q CB 1.152 29.904 28.738 0.022 0.000 1.235 121 Q HN 0.386 nan 8.270 nan 0.000 0.419 122 V N 0.358 120.280 119.914 0.015 0.000 2.644 122 V HA -0.049 4.068 4.120 -0.005 0.000 0.305 122 V C 0.338 176.464 176.094 0.054 0.000 1.053 122 V CA 0.035 62.344 62.300 0.015 0.000 1.186 122 V CB -0.427 31.439 31.823 0.073 0.000 0.895 122 V HN 0.813 nan 8.190 nan 0.000 0.490 123 E N 2.338 122.576 120.200 0.063 0.000 2.345 123 E HA 0.329 4.676 4.350 -0.005 0.000 0.259 123 E C -0.221 176.552 176.600 0.288 0.000 1.117 123 E CA -0.625 55.860 56.400 0.142 0.000 0.913 123 E CB 0.854 30.616 29.700 0.104 0.000 1.057 123 E HN 0.838 nan 8.360 nan 0.000 0.432 124 Q N 1.880 121.773 119.800 0.155 0.000 2.278 124 Q HA 0.157 4.494 4.340 -0.005 0.000 0.257 124 Q C -1.157 174.811 176.000 -0.054 0.000 0.928 124 Q CA -0.430 55.398 55.803 0.042 0.000 0.932 124 Q CB 0.838 29.574 28.738 -0.002 0.000 1.221 124 Q HN 0.347 nan 8.270 nan 0.000 0.434 125 L N 6.042 127.085 121.223 -0.300 0.000 2.448 125 L HA 0.239 4.576 4.340 -0.005 0.000 0.278 125 L C -0.654 176.067 176.870 -0.249 0.000 1.201 125 L CA 0.449 55.017 54.840 -0.454 0.000 1.036 125 L CB -0.508 41.055 42.059 -0.826 0.000 1.325 125 L HN 0.940 nan 8.230 nan 0.000 0.441 126 T N 0.643 115.095 114.554 -0.169 0.000 2.992 126 T HA 0.216 4.563 4.350 -0.005 0.000 0.299 126 T C 0.175 174.745 174.700 -0.217 0.000 1.027 126 T CA -0.658 61.343 62.100 -0.164 0.000 1.001 126 T CB 0.422 69.210 68.868 -0.133 0.000 1.005 126 T HN 0.487 nan 8.240 nan 0.000 0.599 127 E N 4.186 124.261 120.200 -0.209 0.000 2.052 127 E HA 0.312 4.659 4.350 -0.005 0.000 0.283 127 E C -2.210 174.197 176.600 -0.322 0.000 1.071 127 E CA -2.057 54.205 56.400 -0.230 0.000 0.851 127 E CB 0.187 29.825 29.700 -0.102 0.000 1.066 127 E HN 0.406 nan 8.360 nan 0.000 0.396 128 P HA -0.115 nan 4.420 nan 0.000 0.256 128 P C -0.943 176.162 177.300 -0.325 0.000 1.173 128 P CA 0.355 63.128 63.100 -0.545 0.000 0.768 128 P CB 0.299 31.430 31.700 -0.947 0.000 0.758 129 K N 3.612 123.899 120.400 -0.188 0.000 2.228 129 K HA 0.326 4.643 4.320 -0.005 0.000 0.284 129 K C -0.963 175.598 176.600 -0.065 0.000 1.088 129 K CA -0.244 55.984 56.287 -0.097 0.000 0.941 129 K CB -0.070 32.385 32.500 -0.075 0.000 1.158 129 K HN 0.256 nan 8.250 nan 0.000 0.438 130 V N 5.187 125.090 119.914 -0.019 0.000 2.737 130 V HA 0.144 4.261 4.120 -0.005 0.000 0.298 130 V C -1.375 174.765 176.094 0.076 0.000 1.163 130 V CA -0.869 61.448 62.300 0.028 0.000 0.925 130 V CB 1.787 33.630 31.823 0.034 0.000 1.037 130 V HN 0.816 nan 8.190 nan 0.000 0.433 131 N N 6.808 125.539 118.700 0.051 0.000 2.421 131 N HA 0.314 5.051 4.740 -0.005 0.000 0.260 131 N C -0.605 174.936 175.510 0.051 0.000 1.173 131 N CA -0.169 52.909 53.050 0.047 0.000 0.960 131 N CB 0.602 39.102 38.487 0.023 0.000 1.273 131 N HN 0.541 nan 8.380 nan 0.000 0.497 132 L N 2.397 123.663 121.223 0.072 0.000 2.283 132 L HA 0.194 4.531 4.340 -0.005 0.000 0.287 132 L C 1.574 178.432 176.870 -0.021 0.000 1.073 132 L CA -0.400 54.468 54.840 0.047 0.000 0.822 132 L CB 0.981 43.101 42.059 0.101 0.000 1.186 132 L HN 0.499 nan 8.230 nan 0.000 0.436 133 A N 3.973 126.747 122.820 -0.076 0.000 1.972 133 A HA 0.008 4.325 4.320 -0.005 0.000 0.219 133 A C 0.922 178.438 177.584 -0.114 0.000 1.169 133 A CA 0.758 52.742 52.037 -0.088 0.000 0.635 133 A CB -0.089 18.851 19.000 -0.100 0.000 0.810 133 A HN 0.441 nan 8.150 nan 0.000 0.446 134 V N 1.884 121.663 119.914 -0.225 0.000 2.350 134 V HA 0.263 4.380 4.120 -0.005 0.000 0.276 134 V C -0.702 175.404 176.094 0.020 0.000 1.028 134 V CA -0.713 61.486 62.300 -0.168 0.000 0.860 134 V CB 0.809 32.327 31.823 -0.509 0.000 0.990 134 V HN 0.416 nan 8.190 nan 0.000 0.453 135 N N 5.598 124.351 118.700 0.088 0.000 2.682 135 N HA 0.374 5.111 4.740 -0.005 0.000 0.252 135 N C -0.873 174.724 175.510 0.144 0.000 1.081 135 N CA -0.223 52.869 53.050 0.070 0.000 0.844 135 N CB 1.861 40.360 38.487 0.020 0.000 1.167 135 N HN 0.705 nan 8.380 nan 0.000 0.523 136 F N -0.099 119.898 119.950 0.078 0.000 2.425 136 F HA 0.613 5.138 4.527 -0.004 0.000 0.331 136 F C 0.488 176.319 175.800 0.053 0.000 1.085 136 F CA -0.846 57.197 58.000 0.070 0.000 1.028 136 F CB 1.532 40.590 39.000 0.095 0.000 1.177 136 F HN -0.047 nan 8.300 nan 0.000 0.487 137 T N 2.212 116.846 114.554 0.133 0.000 2.786 137 T HA 0.533 4.881 4.350 -0.005 0.000 0.283 137 T C -0.817 173.961 174.700 0.129 0.000 0.992 137 T CA -0.173 61.947 62.100 0.035 0.000 0.954 137 T CB 0.995 69.873 68.868 0.016 0.000 0.934 137 T HN 1.091 nan 8.240 nan 0.000 0.440 138 T N 3.017 117.633 114.554 0.104 0.000 2.865 138 T HA 0.381 4.729 4.350 -0.005 0.000 0.294 138 T C -0.937 173.807 174.700 0.073 0.000 1.119 138 T CA -0.692 61.492 62.100 0.141 0.000 1.007 138 T CB 1.727 70.750 68.868 0.259 0.000 1.225 138 T HN 0.741 nan 8.240 nan 0.000 0.515 139 D N 0.990 121.432 120.400 0.071 0.000 2.449 139 D HA 0.026 4.663 4.640 -0.005 0.000 0.236 139 D C 1.084 177.406 176.300 0.037 0.000 1.149 139 D CA 0.235 54.262 54.000 0.046 0.000 0.878 139 D CB 1.327 42.154 40.800 0.044 0.000 1.198 139 D HN 0.724 nan 8.370 nan 0.000 0.446 140 E N 0.558 120.769 120.200 0.017 0.000 2.274 140 E HA -0.159 4.188 4.350 -0.005 0.000 0.194 140 E C 1.683 178.275 176.600 -0.013 0.000 0.996 140 E CA 1.249 57.645 56.400 -0.006 0.000 0.840 140 E CB -0.314 29.385 29.700 -0.002 0.000 0.772 140 E HN 0.312 nan 8.360 nan 0.000 0.491 141 S N 0.530 116.231 115.700 0.002 0.000 2.368 141 S HA -0.129 4.338 4.470 -0.005 0.000 0.224 141 S C 2.088 176.699 174.600 0.018 0.000 1.029 141 S CA 0.925 59.125 58.200 0.000 0.000 0.988 141 S CB -0.863 62.341 63.200 0.006 0.000 0.838 141 S HN 0.146 nan 8.310 nan 0.000 0.462 142 V N 2.249 122.189 119.914 0.043 0.000 2.252 142 V HA -0.154 3.963 4.120 -0.005 0.000 0.249 142 V C 2.666 178.817 176.094 0.094 0.000 1.056 142 V CA 1.656 64.001 62.300 0.074 0.000 1.022 142 V CB -0.942 30.940 31.823 0.099 0.000 0.641 142 V HN 0.386 nan 8.190 nan 0.000 0.445 143 L N 0.054 121.327 121.223 0.084 0.000 2.042 143 L HA -0.192 4.145 4.340 -0.005 0.000 0.210 143 L C 2.160 179.034 176.870 0.006 0.000 1.076 143 L CA 2.027 56.917 54.840 0.083 0.000 0.749 143 L CB -1.945 40.089 42.059 -0.042 0.000 0.893 143 L HN 0.430 nan 8.230 nan 0.000 0.432 144 N N -1.217 117.456 118.700 -0.045 0.000 2.188 144 N HA -0.127 4.610 4.740 -0.005 0.000 0.184 144 N C 1.923 177.421 175.510 -0.019 0.000 1.018 144 N CA 0.858 53.866 53.050 -0.071 0.000 0.858 144 N CB 0.124 38.565 38.487 -0.078 0.000 0.989 144 N HN 0.041 nan 8.380 nan 0.000 0.426 145 V N 1.001 120.923 119.914 0.012 0.000 2.287 145 V HA -0.245 3.872 4.120 -0.005 0.000 0.248 145 V C 1.968 178.084 176.094 0.035 0.000 1.053 145 V CA 1.521 63.834 62.300 0.021 0.000 1.027 145 V CB -0.451 31.397 31.823 0.040 0.000 0.646 145 V HN 0.313 nan 8.190 nan 0.000 0.447 146 I N 0.224 120.858 120.570 0.107 0.000 2.142 146 I HA -0.224 3.943 4.170 -0.005 0.000 0.240 146 I C 2.700 178.911 176.117 0.156 0.000 1.078 146 I CA 1.514 62.909 61.300 0.159 0.000 1.343 146 I CB -0.703 37.457 38.000 0.267 0.000 1.046 146 I HN 0.267 nan 8.210 nan 0.000 0.405 147 A N 0.819 123.807 122.820 0.281 0.000 1.892 147 A HA -0.277 4.040 4.320 -0.005 0.000 0.218 147 A C 2.513 180.126 177.584 0.048 0.000 1.188 147 A CA 2.377 54.558 52.037 0.239 0.000 0.631 147 A CB -1.086 17.878 19.000 -0.060 0.000 0.822 147 A HN 0.465 nan 8.150 nan 0.000 0.447 148 A N 0.432 123.240 122.820 -0.019 0.000 1.969 148 A HA -0.104 4.213 4.320 -0.005 0.000 0.218 148 A C 1.581 179.101 177.584 -0.106 0.000 1.169 148 A CA 1.975 53.978 52.037 -0.058 0.000 0.635 148 A CB -0.552 18.415 19.000 -0.055 0.000 0.810 148 A HN 0.708 nan 8.150 nan 0.000 0.445 149 D N -1.793 118.501 120.400 -0.176 0.000 2.369 149 D HA 0.133 4.770 4.640 -0.005 0.000 0.211 149 D C 1.125 177.081 176.300 -0.573 0.000 1.077 149 D CA 0.421 54.217 54.000 -0.339 0.000 0.842 149 D CB -0.070 40.515 40.800 -0.358 0.000 0.947 149 D HN 0.131 nan 8.370 nan 0.000 0.509 150 V N 0.809 120.498 119.914 -0.375 0.000 2.446 150 V HA -0.128 3.989 4.120 -0.005 0.000 0.244 150 V C 2.447 178.465 176.094 -0.128 0.000 1.039 150 V CA 2.073 64.216 62.300 -0.261 0.000 1.045 150 V CB -0.431 31.338 31.823 -0.090 0.000 0.681 150 V HN 0.476 nan 8.190 nan 0.000 0.459 151 T N -1.119 113.388 114.554 -0.078 0.000 3.072 151 T HA -0.105 4.242 4.350 -0.005 0.000 0.266 151 T C 1.746 176.411 174.700 -0.058 0.000 1.127 151 T CA 1.200 63.274 62.100 -0.043 0.000 1.107 151 T CB -0.213 68.643 68.868 -0.020 0.000 0.910 151 T HN 0.319 nan 8.240 nan 0.000 0.513 152 L N 1.995 123.160 121.223 -0.096 0.000 2.131 152 L HA 0.119 4.456 4.340 -0.005 0.000 0.206 152 L C 2.489 179.321 176.870 -0.063 0.000 1.087 152 L CA 1.150 55.941 54.840 -0.081 0.000 0.767 152 L CB -0.197 41.800 42.059 -0.104 0.000 0.917 152 L HN 0.282 nan 8.230 nan 0.000 0.441 153 V N -3.244 116.624 119.914 -0.077 0.000 2.825 153 V HA 0.541 4.658 4.120 -0.005 0.000 0.246 153 V C 1.056 177.143 176.094 -0.012 0.000 1.068 153 V CA 0.509 62.790 62.300 -0.033 0.000 1.088 153 V CB -0.847 30.972 31.823 -0.007 0.000 0.733 153 V HN 0.370 nan 8.190 nan 0.000 0.468 154 G N -0.919 107.870 108.800 -0.017 0.000 2.721 154 G HA2 0.459 4.416 3.960 -0.005 0.000 0.296 154 G HA3 0.459 4.416 3.960 -0.005 0.000 0.296 154 G C -0.151 174.746 174.900 -0.004 0.000 1.383 154 G CA 0.466 45.564 45.100 -0.004 0.000 0.788 154 G HN -0.064 nan 8.290 nan 0.000 0.500 155 E N -0.694 119.506 120.200 0.001 0.000 2.364 155 E HA 0.105 4.452 4.350 -0.005 0.000 0.196 155 E C 0.502 177.109 176.600 0.012 0.000 0.990 155 E CA 0.387 56.792 56.400 0.007 0.000 0.886 155 E CB 0.491 30.195 29.700 0.007 0.000 0.866 155 E HN 0.527 nan 8.360 nan 0.000 0.493 159 I N 3.081 123.547 120.570 -0.173 0.000 2.325 159 I HA 0.370 4.537 4.170 -0.005 0.000 0.291 159 I C -0.040 176.023 176.117 -0.089 0.000 1.019 159 I CA 0.239 61.380 61.300 -0.265 0.000 1.302 159 I CB 0.763 38.431 38.000 -0.555 0.000 1.401 159 I HN 0.807 nan 8.210 nan 0.000 0.485 160 S N 3.993 119.695 115.700 0.003 0.000 2.709 160 S HA 0.740 5.207 4.470 -0.005 0.000 0.302 160 S C -0.381 174.328 174.600 0.183 0.000 1.127 160 S CA -0.608 57.681 58.200 0.148 0.000 0.905 160 S CB 1.809 65.037 63.200 0.047 0.000 1.151 160 S HN 0.650 nan 8.310 nan 0.000 0.510 161 T N -1.336 113.317 114.554 0.165 0.000 2.856 161 T HA 0.748 5.095 4.350 -0.005 0.000 0.283 161 T C -0.634 174.118 174.700 0.086 0.000 1.008 161 T CA -0.689 61.482 62.100 0.119 0.000 0.997 161 T CB 1.643 70.562 68.868 0.085 0.000 0.992 161 T HN 0.728 nan 8.240 nan 0.000 0.454 162 E N 0.546 120.801 120.200 0.092 0.000 2.538 162 E HA 0.274 4.621 4.350 -0.005 0.000 0.232 162 E C -0.445 176.186 176.600 0.051 0.000 0.830 162 E CA -1.102 55.348 56.400 0.083 0.000 0.916 162 E CB 1.052 30.833 29.700 0.136 0.000 1.567 162 E HN 0.884 nan 8.360 nan 0.000 0.389 163 E N 1.822 122.040 120.200 0.031 0.000 1.939 163 E HA -0.078 4.269 4.350 -0.005 0.000 0.259 163 E C -0.841 175.766 176.600 0.010 0.000 1.259 163 E CA 0.070 56.477 56.400 0.012 0.000 0.971 163 E CB -0.382 29.316 29.700 -0.003 0.000 1.055 163 E HN 0.383 nan 8.360 nan 0.000 0.420 164 D N 1.902 122.312 120.400 0.017 0.000 3.012 164 D HA -0.168 4.469 4.640 -0.005 0.000 0.222 164 D C -0.680 175.633 176.300 0.022 0.000 1.167 164 D CA 1.132 55.142 54.000 0.017 0.000 0.854 164 D CB -0.651 40.155 40.800 0.009 0.000 1.107 164 D HN 0.587 nan 8.370 nan 0.000 0.421 165 K N -0.403 120.021 120.400 0.040 0.000 2.435 165 K HA 0.683 5.000 4.320 -0.005 0.000 0.251 165 K C -0.378 176.258 176.600 0.060 0.000 0.954 165 K CA -0.763 55.564 56.287 0.066 0.000 0.820 165 K CB 2.148 34.727 32.500 0.132 0.000 1.292 165 K HN -0.120 nan 8.250 nan 0.000 0.436 166 I N 2.037 122.606 120.570 -0.001 0.000 2.378 166 I HA 0.219 4.386 4.170 -0.005 0.000 0.291 166 I C -0.562 175.475 176.117 -0.133 0.000 0.992 166 I CA -0.324 60.928 61.300 -0.080 0.000 1.154 166 I CB 1.326 39.143 38.000 -0.304 0.000 1.315 166 I HN 0.299 nan 8.210 nan 0.000 0.448 167 K N 8.188 128.486 120.400 -0.170 0.000 2.404 167 K HA 0.505 4.822 4.320 -0.005 0.000 0.257 167 K C -1.066 175.313 176.600 -0.368 0.000 1.026 167 K CA -0.463 55.568 56.287 -0.427 0.000 0.951 167 K CB 0.606 32.887 32.500 -0.366 0.000 1.203 167 K HN 0.549 nan 8.250 nan 0.000 0.446 168 I N 5.004 125.330 120.570 -0.406 0.000 2.312 168 I HA 0.107 4.274 4.170 -0.005 0.000 0.291 168 I C -0.116 175.795 176.117 -0.344 0.000 1.031 168 I CA -0.226 60.888 61.300 -0.309 0.000 1.293 168 I CB 1.014 38.880 38.000 -0.223 0.000 1.403 168 I HN 0.592 nan 8.210 nan 0.000 0.484 169 E N 6.364 126.422 120.200 -0.237 0.000 2.263 169 E HA 0.815 5.162 4.350 -0.005 0.000 0.268 169 E C -1.467 175.105 176.600 -0.047 0.000 0.884 169 E CA -0.965 55.321 56.400 -0.190 0.000 0.766 169 E CB 2.130 31.697 29.700 -0.221 0.000 1.196 169 E HN 0.536 nan 8.360 nan 0.000 0.416 170 A N 2.397 125.264 122.820 0.079 0.000 2.392 170 A HA 0.978 5.295 4.320 -0.005 0.000 0.283 170 A C 0.403 178.025 177.584 0.063 0.000 1.197 170 A CA -0.514 51.566 52.037 0.070 0.000 0.895 170 A CB 0.979 20.035 19.000 0.094 0.000 1.400 170 A HN 1.482 nan 8.150 nan 0.000 0.461 171 G N -0.479 108.344 108.800 0.038 0.000 3.295 171 G HA2 0.132 4.089 3.960 -0.005 0.000 0.686 171 G HA3 0.132 4.089 3.960 -0.005 0.000 0.686 171 G C -0.160 174.747 174.900 0.012 0.000 0.958 171 G CA 0.582 45.699 45.100 0.029 0.000 0.787 171 G HN 1.627 nan 8.290 nan 0.000 0.523 172 E N 0.890 121.093 120.200 0.006 0.000 2.251 172 E HA 0.279 4.626 4.350 -0.005 0.000 0.194 172 E C 1.482 178.082 176.600 -0.000 0.000 0.964 172 E CA 1.385 57.785 56.400 -0.000 0.000 0.868 172 E CB 0.408 30.107 29.700 -0.002 0.000 0.828 172 E HN 0.648 nan 8.360 nan 0.000 0.481 173 E N -0.804 119.397 120.200 0.003 0.000 3.844 173 E HA 0.224 4.571 4.350 -0.005 0.000 0.201 173 E C 1.660 178.263 176.600 0.005 0.000 1.278 173 E CA 0.463 56.865 56.400 0.003 0.000 1.565 173 E CB 0.046 29.748 29.700 0.002 0.000 1.543 173 E HN 0.213 nan 8.360 nan 0.000 0.584 174 G N 1.034 109.839 108.800 0.007 0.000 2.490 174 G HA2 0.018 3.975 3.960 -0.005 0.000 0.211 174 G HA3 0.018 3.975 3.960 -0.005 0.000 0.211 174 G C 0.718 175.627 174.900 0.014 0.000 1.159 174 G CA 0.018 45.123 45.100 0.009 0.000 0.819 174 G HN -0.116 nan 8.290 nan 0.000 0.539 175 K N 1.419 121.828 120.400 0.016 0.000 2.265 175 K HA 0.308 4.625 4.320 -0.005 0.000 0.242 175 K C -0.242 176.380 176.600 0.037 0.000 1.137 175 K CA -0.358 55.944 56.287 0.024 0.000 1.082 175 K CB 1.001 33.511 32.500 0.017 0.000 1.731 175 K HN 0.065 nan 8.250 nan 0.000 0.392 176 R N 1.630 122.155 120.500 0.042 0.000 2.500 176 R HA 0.229 4.566 4.340 -0.005 0.000 0.277 176 R C -1.312 175.053 176.300 0.109 0.000 1.026 176 R CA -0.473 55.658 56.100 0.052 0.000 1.058 176 R CB 0.692 31.003 30.300 0.018 0.000 1.078 176 R HN 0.353 nan 8.270 nan 0.000 0.509 177 Y N 3.036 123.311 120.300 -0.042 0.000 2.386 177 Y HA 0.450 4.998 4.550 -0.003 0.000 0.334 177 Y C -1.779 174.071 175.900 -0.084 0.000 1.002 177 Y CA -0.738 57.332 58.100 -0.050 0.000 1.068 177 Y CB 1.530 39.961 38.460 -0.048 0.000 1.203 177 Y HN 0.242 nan 8.280 nan 0.000 0.443 178 V N 5.245 124.719 119.914 -0.734 0.000 2.540 178 V HA 0.937 5.054 4.120 -0.005 0.000 0.302 178 V C -0.408 175.111 176.094 -0.958 0.000 1.035 178 V CA -0.506 61.341 62.300 -0.754 0.000 0.873 178 V CB 1.129 32.728 31.823 -0.374 0.000 0.992 178 V HN 0.989 nan 8.190 nan 0.000 0.428 179 A N 3.924 126.194 122.820 -0.917 0.000 2.401 179 A HA 0.942 5.259 4.320 -0.005 0.000 0.310 179 A C -1.375 175.841 177.584 -0.614 0.000 1.075 179 A CA -0.426 51.268 52.037 -0.572 0.000 0.746 179 A CB 1.278 20.067 19.000 -0.352 0.000 1.277 179 A HN 0.672 nan 8.150 nan 0.000 0.425 180 F N 1.983 121.848 119.950 -0.141 0.000 2.500 180 F HA 0.512 5.038 4.527 -0.003 0.000 0.349 180 F C -0.021 175.721 175.800 -0.096 0.000 1.127 180 F CA -0.225 57.707 58.000 -0.113 0.000 0.998 180 F CB 1.484 40.429 39.000 -0.092 0.000 1.237 180 F HN 0.420 nan 8.300 nan 0.000 0.439 184 D N 1.581 122.003 120.400 0.036 0.000 3.006 184 D HA -0.151 4.486 4.640 -0.005 0.000 0.205 184 D C -0.559 175.757 176.300 0.027 0.000 1.075 184 D CA 1.382 55.400 54.000 0.030 0.000 1.000 184 D CB -0.416 40.398 40.800 0.022 0.000 1.097 184 D HN 0.571 nan 8.370 nan 0.000 0.426 185 K N 0.051 120.468 120.400 0.029 0.000 2.865 185 K HA 0.206 4.523 4.320 -0.005 0.000 0.259 185 K C -2.722 173.898 176.600 0.033 0.000 1.236 185 K CA -0.611 55.693 56.287 0.029 0.000 1.024 185 K CB 1.277 33.789 32.500 0.021 0.000 1.344 185 K HN -0.170 nan 8.250 nan 0.000 0.558 186 P HA 0.216 nan 4.420 nan 0.000 0.290 186 P C -0.300 177.041 177.300 0.069 0.000 1.519 186 P CA -0.266 62.865 63.100 0.052 0.000 1.189 186 P CB 0.236 31.971 31.700 0.058 0.000 1.569 187 L N 0.752 122.017 121.223 0.071 0.000 2.360 187 L HA 0.210 4.547 4.340 -0.005 0.000 0.276 187 L C 1.676 178.604 176.870 0.096 0.000 1.121 187 L CA -0.225 54.682 54.840 0.112 0.000 0.845 187 L CB 0.712 42.838 42.059 0.112 0.000 1.143 187 L HN -0.141 nan 8.230 nan 0.000 0.452 188 K N 1.548 122.009 120.400 0.102 0.000 2.148 188 K HA -0.072 4.245 4.320 -0.005 0.000 0.204 188 K C 0.249 176.893 176.600 0.074 0.000 1.050 188 K CA 1.065 57.397 56.287 0.074 0.000 0.942 188 K CB 0.147 32.685 32.500 0.063 0.000 0.724 188 K HN 0.420 nan 8.250 nan 0.000 0.446 189 E N 0.069 120.329 120.200 0.100 0.000 2.347 189 E HA 0.325 4.672 4.350 -0.005 0.000 0.285 189 E C -2.099 174.587 176.600 0.144 0.000 0.925 189 E CA -0.399 56.058 56.400 0.095 0.000 0.779 189 E CB 1.435 31.177 29.700 0.070 0.000 1.233 189 E HN 0.068 nan 8.360 nan 0.000 0.414 190 L N 2.371 123.669 121.223 0.124 0.000 2.333 190 L HA 0.880 5.217 4.340 -0.005 0.000 0.269 190 L C -1.098 175.837 176.870 0.108 0.000 1.010 190 L CA -0.383 54.548 54.840 0.153 0.000 0.818 190 L CB 1.993 44.117 42.059 0.108 0.000 1.306 190 L HN 0.468 nan 8.230 nan 0.000 0.430 191 S N 4.600 120.370 115.700 0.117 0.000 2.571 191 S HA 0.514 4.981 4.470 -0.005 0.000 0.238 191 S C -0.953 173.678 174.600 0.051 0.000 1.153 191 S CA -0.488 57.754 58.200 0.069 0.000 1.141 191 S CB 0.302 63.536 63.200 0.056 0.000 1.133 191 S HN 0.524 nan 8.310 nan 0.000 0.464 192 I N 4.650 125.239 120.570 0.032 0.000 2.306 192 I HA 0.319 4.486 4.170 -0.005 0.000 0.288 192 I C 0.507 176.619 176.117 -0.008 0.000 1.036 192 I CA -0.471 60.831 61.300 0.003 0.000 1.221 192 I CB 1.158 39.163 38.000 0.007 0.000 1.385 192 I HN 0.582 nan 8.210 nan 0.000 0.472 193 D N 3.080 123.467 120.400 -0.022 0.000 2.214 193 D HA -0.007 4.630 4.640 -0.005 0.000 0.217 193 D C 0.982 177.269 176.300 -0.022 0.000 0.973 193 D CA 1.329 55.318 54.000 -0.018 0.000 0.880 193 D CB 0.425 41.214 40.800 -0.018 0.000 1.031 193 D HN 0.534 nan 8.370 nan 0.000 0.468 194 T N -1.790 112.741 114.554 -0.037 0.000 2.876 194 T HA 0.355 4.702 4.350 -0.005 0.000 0.289 194 T C -0.161 174.513 174.700 -0.044 0.000 1.014 194 T CA -0.761 61.319 62.100 -0.033 0.000 0.986 194 T CB 2.311 71.160 68.868 -0.030 0.000 1.021 194 T HN -0.157 nan 8.240 nan 0.000 0.458 195 S N 1.830 117.515 115.700 -0.025 0.000 2.555 195 S HA 0.483 4.950 4.470 -0.005 0.000 0.293 195 S C 0.172 174.758 174.600 -0.023 0.000 1.248 195 S CA -0.074 58.117 58.200 -0.016 0.000 1.096 195 S CB -1.318 61.883 63.200 0.001 0.000 0.881 195 S HN 1.225 nan 8.310 nan 0.000 0.498 196 A N 4.009 126.806 122.820 -0.039 0.000 2.498 196 A HA 0.830 5.147 4.320 -0.005 0.000 0.298 196 A C -0.477 177.164 177.584 0.095 0.000 1.075 196 A CA -0.684 51.332 52.037 -0.036 0.000 0.714 196 A CB 2.127 21.023 19.000 -0.174 0.000 1.299 196 A HN 0.817 nan 8.150 nan 0.000 0.407 197 S N -0.101 115.699 115.700 0.167 0.000 2.543 197 S HA 0.777 5.244 4.470 -0.005 0.000 0.271 197 S C -1.144 173.578 174.600 0.204 0.000 1.148 197 S CA -0.095 58.252 58.200 0.245 0.000 0.914 197 S CB 1.509 64.775 63.200 0.110 0.000 1.096 197 S HN 1.615 nan 8.310 nan 0.000 0.471 198 S N 1.900 117.709 115.700 0.182 0.000 2.537 198 S HA 0.741 5.208 4.470 -0.005 0.000 0.270 198 S C -1.483 172.921 174.600 -0.327 0.000 1.142 198 S CA -0.473 57.692 58.200 -0.057 0.000 0.870 198 S CB 1.784 65.032 63.200 0.080 0.000 1.112 198 S HN 0.718 nan 8.310 nan 0.000 0.466 199 S N 2.222 117.616 115.700 -0.510 0.000 2.501 199 S HA 0.779 5.246 4.470 -0.005 0.000 0.301 199 S C -1.609 172.577 174.600 -0.690 0.000 1.096 199 S CA -0.450 57.491 58.200 -0.432 0.000 1.063 199 S CB 0.787 63.858 63.200 -0.214 0.000 1.042 199 S HN 0.594 nan 8.310 nan 0.000 0.494 200 Y N 0.044 120.308 120.300 -0.061 0.000 2.605 200 Y HA 0.516 5.063 4.550 -0.005 0.000 0.343 200 Y C 0.504 176.394 175.900 -0.017 0.000 1.036 200 Y CA -1.045 57.038 58.100 -0.028 0.000 1.065 200 Y CB 1.421 39.857 38.460 -0.040 0.000 1.288 200 Y HN 0.566 nan 8.280 nan 0.000 0.481 201 S N 0.922 116.740 115.700 0.197 0.000 2.465 201 S HA 0.326 4.793 4.470 -0.005 0.000 0.280 201 S C 0.971 175.652 174.600 0.135 0.000 1.232 201 S CA 0.131 58.405 58.200 0.123 0.000 1.066 201 S CB 0.379 63.645 63.200 0.109 0.000 0.929 201 S HN 0.840 nan 8.310 nan 0.000 0.494 202 A N 4.552 127.426 122.820 0.091 0.000 1.902 202 A HA -0.030 4.287 4.320 -0.005 0.000 0.217 202 A C 1.217 178.872 177.584 0.118 0.000 1.181 202 A CA 1.068 53.166 52.037 0.101 0.000 0.623 202 A CB -0.664 18.363 19.000 0.045 0.000 0.818 202 A HN 0.902 nan 8.150 nan 0.000 0.443 206 K N 1.055 121.427 120.400 -0.048 0.000 2.020 206 K HA -0.211 4.107 4.320 -0.005 0.000 0.212 206 K C 1.069 177.520 176.600 -0.249 0.000 1.050 206 K CA 2.493 58.691 56.287 -0.150 0.000 0.929 206 K CB -0.473 32.001 32.500 -0.043 0.000 0.714 206 K HN 0.343 nan 8.250 nan 0.000 0.443 207 D N -0.079 120.209 120.400 -0.186 0.000 2.144 207 D HA -0.118 4.519 4.640 -0.005 0.000 0.199 207 D C 1.736 177.805 176.300 -0.386 0.000 0.984 207 D CA 1.219 55.105 54.000 -0.190 0.000 0.834 207 D CB -0.103 40.653 40.800 -0.074 0.000 0.955 207 D HN 0.356 nan 8.370 nan 0.000 0.465 208 A N 0.490 122.965 122.820 -0.576 0.000 1.873 208 A HA -0.106 4.211 4.320 -0.005 0.000 0.215 208 A C 2.492 179.361 177.584 -1.192 0.000 1.186 208 A CA 1.089 52.391 52.037 -1.224 0.000 0.616 208 A CB -0.650 17.820 19.000 -0.884 0.000 0.823 208 A HN 0.144 nan 8.150 nan 0.000 0.442 209 V N 0.210 119.623 119.914 -0.835 0.000 2.667 209 V HA -0.178 3.939 4.120 -0.005 0.000 0.252 209 V C 2.430 178.283 176.094 -0.402 0.000 1.065 209 V CA 2.012 63.927 62.300 -0.642 0.000 1.083 209 V CB -0.582 30.785 31.823 -0.759 0.000 0.692 209 V HN 0.582 nan 8.190 nan 0.000 0.468 210 K N 0.535 120.720 120.400 -0.359 0.000 2.147 210 K HA -0.145 4.172 4.320 -0.005 0.000 0.205 210 K C 2.058 178.551 176.600 -0.179 0.000 1.049 210 K CA 1.474 57.627 56.287 -0.224 0.000 0.936 210 K CB -0.409 31.984 32.500 -0.180 0.000 0.722 210 K HN 0.538 nan 8.250 nan 0.000 0.446 211 G N 0.715 109.394 108.800 -0.202 0.000 2.534 211 G HA2 -0.122 3.835 3.960 -0.005 0.000 0.217 211 G HA3 -0.122 3.835 3.960 -0.005 0.000 0.217 211 G C 1.315 176.281 174.900 0.109 0.000 1.128 211 G CA 0.090 45.195 45.100 0.009 0.000 0.784 211 G HN 0.188 nan 8.290 nan 0.000 0.542 212 L N -0.220 121.004 121.223 0.002 0.000 2.478 212 L HA 0.162 4.499 4.340 -0.005 0.000 0.223 212 L C 1.372 178.274 176.870 0.052 0.000 1.140 212 L CA -0.056 54.859 54.840 0.125 0.000 0.842 212 L CB -0.166 41.887 42.059 -0.010 0.000 0.953 212 L HN 0.075 nan 8.230 nan 0.000 0.452 213 R N 0.485 120.936 120.500 -0.081 0.000 2.489 213 R HA 0.226 4.563 4.340 -0.005 0.000 0.287 213 R C 1.092 177.210 176.300 -0.305 0.000 1.053 213 R CA 0.849 56.861 56.100 -0.146 0.000 1.036 213 R CB 0.401 30.617 30.300 -0.139 0.000 0.966 213 R HN 0.294 nan 8.270 nan 0.000 0.432 214 G N 2.547 111.151 108.800 -0.327 0.000 2.259 214 G HA2 -0.243 3.714 3.960 -0.005 0.000 0.217 214 G HA3 -0.243 3.714 3.960 -0.005 0.000 0.217 214 G C -0.135 174.383 174.900 -0.636 0.000 1.001 214 G CA -0.620 44.159 45.100 -0.535 0.000 0.627 214 G HN 0.503 nan 8.290 nan 0.000 0.501 215 F N 2.432 122.304 119.950 -0.131 0.000 2.325 215 F HA 0.522 5.046 4.527 -0.005 0.000 0.369 215 F C 1.517 177.270 175.800 -0.079 0.000 1.095 215 F CA -0.157 57.770 58.000 -0.121 0.000 1.082 215 F CB 1.847 40.752 39.000 -0.158 0.000 1.289 215 F HN 0.111 nan 8.300 nan 0.000 0.462 216 S N 1.580 117.328 115.700 0.080 0.000 2.481 216 S HA 0.137 4.604 4.470 -0.005 0.000 0.231 216 S C 1.126 175.755 174.600 0.048 0.000 0.996 216 S CA 0.087 58.313 58.200 0.043 0.000 0.942 216 S CB -0.181 63.031 63.200 0.021 0.000 0.768 216 S HN 0.583 nan 8.310 nan 0.000 0.520 217 A N 3.539 126.396 122.820 0.061 0.000 2.466 217 A HA 0.464 4.781 4.320 -0.005 0.000 0.238 217 A C -1.990 175.601 177.584 0.011 0.000 1.074 217 A CA -1.267 50.786 52.037 0.027 0.000 0.774 217 A CB -0.538 18.466 19.000 0.008 0.000 1.015 217 A HN 0.360 nan 8.150 nan 0.000 0.498 218 P HA 0.121 nan 4.420 nan 0.000 0.266 218 P C -0.020 177.264 177.300 -0.026 0.000 1.193 218 P CA 0.394 63.494 63.100 -0.001 0.000 0.770 218 P CB 0.346 32.048 31.700 0.004 0.000 0.836 222 S N 3.115 118.695 115.700 -0.200 0.000 2.543 222 S HA 0.982 5.449 4.470 -0.005 0.000 0.271 222 S C -0.986 173.755 174.600 0.235 0.000 1.148 222 S CA -0.803 57.414 58.200 0.029 0.000 0.914 222 S CB 2.311 65.477 63.200 -0.058 0.000 1.096 222 S HN 1.832 nan 8.310 nan 0.000 0.471 223 F N -0.995 119.004 119.950 0.081 0.000 2.831 223 F HA 0.977 5.501 4.527 -0.006 0.000 0.318 223 F C -0.405 175.496 175.800 0.168 0.000 1.174 223 F CA -0.604 57.495 58.000 0.165 0.000 0.918 223 F CB 0.891 40.035 39.000 0.239 0.000 1.364 223 F HN 0.998 nan 8.300 nan 0.000 0.475 224 G N -0.146 108.707 108.800 0.090 0.000 2.623 224 G HA2 0.409 4.366 3.960 -0.005 0.000 0.290 224 G HA3 0.409 4.366 3.960 -0.005 0.000 0.290 224 G C -1.823 173.146 174.900 0.114 0.000 1.437 224 G CA -0.963 44.098 45.100 -0.066 0.000 0.798 224 G HN 0.668 nan 8.290 nan 0.000 0.488 225 E N 1.817 122.043 120.200 0.044 0.000 2.918 225 E HA -0.074 4.273 4.350 -0.005 0.000 0.232 225 E C 0.088 176.729 176.600 0.069 0.000 1.073 225 E CA 0.517 56.955 56.400 0.064 0.000 0.949 225 E CB -0.150 29.566 29.700 0.026 0.000 0.937 225 E HN 0.491 nan 8.360 nan 0.000 0.536 226 N N 1.740 120.480 118.700 0.067 0.000 2.740 226 N HA -0.236 4.501 4.740 -0.005 0.000 0.248 226 N C -0.564 174.992 175.510 0.076 0.000 1.062 226 N CA 0.842 53.909 53.050 0.029 0.000 0.704 226 N CB -1.355 37.138 38.487 0.009 0.000 0.968 226 N HN 0.391 nan 8.380 nan 0.000 0.547 227 L N -0.986 120.334 121.223 0.162 0.000 2.301 227 L HA 0.642 4.979 4.340 -0.005 0.000 0.264 227 L C -1.912 175.187 176.870 0.381 0.000 1.016 227 L CA -2.079 52.892 54.840 0.219 0.000 0.821 227 L CB 1.652 43.829 42.059 0.197 0.000 1.346 227 L HN -0.226 nan 8.230 nan 0.000 0.429 231 I N 5.207 125.544 120.570 -0.388 0.000 2.359 231 I HA 0.250 4.418 4.170 -0.005 0.000 0.284 231 I C -0.500 175.531 176.117 -0.144 0.000 1.018 231 I CA -0.541 60.628 61.300 -0.219 0.000 1.173 231 I CB 1.074 38.991 38.000 -0.139 0.000 1.326 231 I HN 0.501 nan 8.210 nan 0.000 0.462 232 D N 6.879 127.184 120.400 -0.159 0.000 2.498 232 D HA 0.491 5.128 4.640 -0.005 0.000 0.247 232 D C -1.059 175.195 176.300 -0.078 0.000 1.070 232 D CA -0.449 53.499 54.000 -0.086 0.000 0.842 232 D CB 2.783 43.553 40.800 -0.050 0.000 1.361 232 D HN 0.164 nan 8.370 nan 0.000 0.484 233 V N 1.344 121.177 119.914 -0.134 0.000 2.540 233 V HA 0.326 4.443 4.120 -0.005 0.000 0.302 233 V C 0.239 176.085 176.094 -0.414 0.000 1.035 233 V CA -0.991 61.165 62.300 -0.239 0.000 0.873 233 V CB 1.572 33.219 31.823 -0.293 0.000 0.992 233 V HN 0.659 nan 8.190 nan 0.000 0.428 234 E N 2.815 122.772 120.200 -0.404 0.000 2.290 234 E HA 0.525 4.872 4.350 -0.005 0.000 0.277 234 E C 0.296 176.727 176.600 -0.282 0.000 1.035 234 E CA -0.382 55.717 56.400 -0.501 0.000 0.873 234 E CB 1.251 30.738 29.700 -0.355 0.000 1.029 234 E HN 0.934 nan 8.360 nan 0.000 0.419 235 A N 3.563 126.260 122.820 -0.205 0.000 2.483 235 A HA 0.026 4.343 4.320 -0.005 0.000 0.238 235 A C 1.415 179.092 177.584 0.155 0.000 1.070 235 A CA -0.361 51.707 52.037 0.052 0.000 0.770 235 A CB 0.590 19.787 19.000 0.329 0.000 1.008 235 A HN 0.654 nan 8.150 nan 0.000 0.497 236 V N 1.970 122.023 119.914 0.231 0.000 2.278 236 V HA -0.217 3.900 4.120 -0.005 0.000 0.251 236 V C 1.996 178.163 176.094 0.123 0.000 1.062 236 V CA 2.683 65.069 62.300 0.144 0.000 1.038 236 V CB -0.679 31.217 31.823 0.123 0.000 0.646 236 V HN 0.825 nan 8.190 nan 0.000 0.447 237 S N -0.373 115.436 115.700 0.181 0.000 2.618 237 S HA 0.507 4.974 4.470 -0.005 0.000 0.242 237 S C 0.597 175.250 174.600 0.087 0.000 0.972 237 S CA 0.577 58.828 58.200 0.085 0.000 1.004 237 S CB -0.118 63.082 63.200 -0.001 0.000 0.778 237 S HN 1.095 nan 8.310 nan 0.000 0.459 238 G N 0.180 109.076 108.800 0.159 0.000 2.721 238 G HA2 0.414 4.371 3.960 -0.005 0.000 0.686 238 G HA3 0.414 4.371 3.960 -0.005 0.000 0.686 238 G C -0.090 175.010 174.900 0.333 0.000 1.236 238 G CA -0.514 44.679 45.100 0.156 0.000 0.786 238 G HN 1.155 nan 8.290 nan 0.000 0.616 239 G N 1.314 110.245 108.800 0.217 0.000 2.381 239 G HA2 0.515 4.472 3.960 -0.005 0.000 0.672 239 G HA3 0.515 4.472 3.960 -0.005 0.000 0.672 239 G C -0.829 174.137 174.900 0.109 0.000 1.324 239 G CA 0.241 45.498 45.100 0.262 0.000 0.975 239 G HN 1.596 nan 8.290 nan 0.000 0.593 243 F N 6.384 126.214 119.950 -0.200 0.000 2.469 243 F HA 0.557 5.081 4.527 -0.005 0.000 0.332 243 F C -0.901 174.728 175.800 -0.284 0.000 1.103 243 F CA -0.157 57.759 58.000 -0.140 0.000 0.979 243 F CB 1.633 40.557 39.000 -0.128 0.000 1.137 243 F HN 0.337 nan 8.300 nan 0.000 0.463 244 W N 4.861 126.249 121.300 0.148 0.000 2.471 244 W HA 0.683 5.340 4.660 -0.005 0.000 0.318 244 W C -1.060 175.519 176.519 0.100 0.000 1.034 244 W CA -0.429 56.969 57.345 0.088 0.000 1.224 244 W CB 1.400 30.887 29.460 0.046 0.000 1.335 244 W HN 0.171 nan 8.180 nan 0.000 0.452 245 I N 4.069 124.801 120.570 0.270 0.000 2.355 245 I HA 0.441 4.608 4.170 -0.005 0.000 0.288 245 I C 0.577 176.899 176.117 0.341 0.000 0.999 245 I CA -0.947 60.485 61.300 0.219 0.000 1.163 245 I CB 1.000 39.035 38.000 0.058 0.000 1.316 245 I HN 0.459 nan 8.210 nan 0.000 0.454 246 A N 9.229 132.234 122.820 0.307 0.000 2.462 246 A HA 0.490 4.807 4.320 -0.005 0.000 0.243 246 A C -2.286 175.500 177.584 0.337 0.000 1.076 246 A CA -0.832 51.376 52.037 0.285 0.000 0.773 246 A CB -0.365 18.733 19.000 0.163 0.000 1.010 246 A HN 0.449 nan 8.150 nan 0.000 0.493 247 P HA 0.371 nan 4.420 nan 0.000 0.278 247 P C -0.978 176.284 177.300 -0.063 0.000 1.266 247 P CA -0.545 62.525 63.100 -0.049 0.000 0.807 247 P CB 0.831 32.485 31.700 -0.078 0.000 1.094 248 R N 0.932 121.334 120.500 -0.164 0.000 2.295 248 R HA 0.384 4.721 4.340 -0.005 0.000 0.324 248 R C 1.095 177.341 176.300 -0.089 0.000 0.968 248 R CA -0.570 55.475 56.100 -0.090 0.000 0.837 248 R CB 1.027 31.278 30.300 -0.082 0.000 1.133 248 R HN 0.427 nan 8.270 nan 0.000 0.450 249 L N 2.684 123.878 121.223 -0.048 0.000 2.116 249 L HA 0.210 4.547 4.340 -0.005 0.000 0.200 249 L C 1.185 178.035 176.870 -0.032 0.000 1.084 249 L CA 0.829 55.647 54.840 -0.037 0.000 0.766 249 L CB -0.377 41.671 42.059 -0.019 0.000 0.930 249 L HN 0.408 nan 8.230 nan 0.000 0.453 250 L N 0.000 121.209 121.223 -0.024 0.000 2.949 250 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 250 L CA 0.000 54.828 54.840 -0.019 0.000 0.813 250 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 250 L HN 0.000 nan 8.230 nan 0.000 0.502