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 1fw2_1_A DATA FIRST_RESID 13 DATA SEQUENCE AVRGSIIANM LQEHDNPFTL YPYDTNYLIY TQTSDLNKEA IASYDWAENA DATA SEQUENCE RKDEVKFQLS LAFPLWRGIL GPNSVLGASY TQKSWWQLSN SEESSPFRET DATA SEQUENCE NYEPQLFLGF ATDYRFAGWT LRDVEMGYNH DSNGRSDPTS RSWNRLYTRL DATA SEQUENCE MAENGNWLVE VKPWYVVGNT DDNPDITKYM GYYQLKIGYH LGDAVLSAKG DATA SEQUENCE QYNWNTGYGG AELGLSYPIT KHVRLYTQVY SGYGESLIDY NFNQTRVGVG DATA SEQUENCE VMLNDLF 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.627 177.584 0.072 0.000 1.274 13 A CA 0.000 52.072 52.037 0.058 0.000 0.836 13 A CB 0.000 19.022 19.000 0.036 0.000 0.831 14 V N 3.189 123.141 119.914 0.062 0.000 5.574 14 V HA -0.203 3.918 4.120 0.002 0.000 0.296 14 V C 0.547 176.704 176.094 0.106 0.000 0.678 14 V CA 1.207 63.555 62.300 0.080 0.000 1.093 14 V CB -1.994 29.880 31.823 0.085 0.000 1.279 14 V HN 1.195 nan 8.190 nan 0.000 0.446 15 R N 2.928 123.495 120.500 0.111 0.000 2.583 15 R HA 0.380 4.721 4.340 0.002 0.000 0.274 15 R C 1.374 177.819 176.300 0.243 0.000 0.998 15 R CA 0.455 56.651 56.100 0.160 0.000 1.081 15 R CB 0.198 30.578 30.300 0.133 0.000 0.940 15 R HN 1.820 nan 8.270 nan 0.000 0.413 16 G N 1.426 110.365 108.800 0.230 0.000 2.267 16 G HA2 -0.375 3.586 3.960 0.002 0.000 0.257 16 G HA3 -0.375 3.586 3.960 0.002 0.000 0.257 16 G C 0.262 175.222 174.900 0.100 0.000 0.998 16 G CA 0.434 45.648 45.100 0.190 0.000 0.620 16 G HN 0.798 nan 8.290 nan 0.000 0.529 17 S N 0.981 116.746 115.700 0.109 0.000 2.686 17 S HA 0.465 4.936 4.470 0.002 0.000 0.324 17 S C 2.009 176.660 174.600 0.085 0.000 1.172 17 S CA 0.044 58.298 58.200 0.091 0.000 1.127 17 S CB -0.426 62.836 63.200 0.103 0.000 1.338 17 S HN 0.334 nan 8.310 nan 0.000 0.547 18 I N 4.818 125.417 120.570 0.049 0.000 2.118 18 I HA -0.238 3.933 4.170 0.002 0.000 0.241 18 I C 1.863 178.042 176.117 0.103 0.000 1.070 18 I CA 1.122 62.454 61.300 0.052 0.000 1.327 18 I CB -0.250 37.720 38.000 -0.050 0.000 1.034 18 I HN 0.616 nan 8.210 nan 0.000 0.405 19 I N 1.117 121.749 120.570 0.103 0.000 2.142 19 I HA -0.249 3.922 4.170 0.002 0.000 0.240 19 I C 2.910 179.081 176.117 0.089 0.000 1.078 19 I CA 1.787 63.155 61.300 0.114 0.000 1.343 19 I CB -1.850 36.227 38.000 0.128 0.000 1.046 19 I HN 0.184 nan 8.210 nan 0.000 0.405 20 A N 0.917 123.795 122.820 0.097 0.000 1.948 20 A HA -0.270 4.051 4.320 0.002 0.000 0.220 20 A C 2.234 179.882 177.584 0.107 0.000 1.177 20 A CA 2.125 54.219 52.037 0.095 0.000 0.636 20 A CB -1.074 17.984 19.000 0.097 0.000 0.815 20 A HN 0.586 nan 8.150 nan 0.000 0.449 21 N N -0.819 117.957 118.700 0.127 0.000 2.188 21 N HA -0.085 4.656 4.740 0.002 0.000 0.184 21 N C 1.776 177.404 175.510 0.196 0.000 1.018 21 N CA 1.395 54.556 53.050 0.186 0.000 0.858 21 N CB -0.143 38.469 38.487 0.208 0.000 0.989 21 N HN 0.549 nan 8.380 nan 0.000 0.426 22 M N 0.475 120.093 119.600 0.031 0.000 2.319 22 M HA -0.036 4.445 4.480 0.002 0.000 0.265 22 M C 1.923 178.095 176.300 -0.214 0.000 1.068 22 M CA 0.766 55.868 55.300 -0.330 0.000 1.118 22 M CB 0.048 32.484 32.600 -0.273 0.000 1.395 22 M HN 0.138 nan 8.290 nan 0.000 0.435 23 L N -0.480 120.728 121.223 -0.024 0.000 2.217 23 L HA -0.103 4.238 4.340 0.002 0.000 0.211 23 L C 1.253 178.171 176.870 0.080 0.000 1.107 23 L CA 0.297 55.148 54.840 0.019 0.000 0.783 23 L CB -0.533 41.552 42.059 0.044 0.000 0.919 23 L HN 0.245 nan 8.230 nan 0.000 0.442 24 Q N 1.747 121.636 119.800 0.150 0.000 2.262 24 Q HA -0.024 4.317 4.340 0.002 0.000 0.272 24 Q C -0.114 176.070 176.000 0.306 0.000 1.076 24 Q CA 0.364 56.303 55.803 0.227 0.000 0.905 24 Q CB 0.466 29.375 28.738 0.285 0.000 1.182 24 Q HN 0.094 nan 8.270 nan 0.000 0.390 25 E N 3.282 123.628 120.200 0.243 0.000 2.344 25 E HA 0.011 4.362 4.350 0.002 0.000 0.270 25 E C -0.905 175.911 176.600 0.360 0.000 1.021 25 E CA -0.008 56.544 56.400 0.254 0.000 0.887 25 E CB 0.473 30.267 29.700 0.156 0.000 0.997 25 E HN 0.654 nan 8.360 nan 0.000 0.429 26 H N 4.681 123.837 119.070 0.144 0.000 2.519 26 H HA 0.014 4.571 4.556 0.002 0.000 0.316 26 H C 0.602 175.949 175.328 0.032 0.000 1.065 26 H CA -0.706 55.361 56.048 0.031 0.000 1.264 26 H CB 1.110 30.808 29.762 -0.106 0.000 1.413 26 H HN 0.751 nan 8.280 nan 0.000 0.465 27 D N 2.657 123.108 120.400 0.084 0.000 2.204 27 D HA -0.256 4.385 4.640 0.002 0.000 0.189 27 D C 0.585 176.921 176.300 0.060 0.000 1.006 27 D CA 1.278 55.307 54.000 0.049 0.000 0.855 27 D CB 0.023 40.825 40.800 0.003 0.000 0.946 27 D HN 0.346 nan 8.370 nan 0.000 0.448 28 N N 1.068 119.803 118.700 0.059 0.000 2.419 28 N HA 0.158 4.899 4.740 0.002 0.000 0.277 28 N C -2.174 173.386 175.510 0.084 0.000 1.006 28 N CA -2.294 50.808 53.050 0.087 0.000 0.923 28 N CB 2.049 40.595 38.487 0.098 0.000 1.140 28 N HN -0.297 nan 8.380 nan 0.000 0.488 29 P HA -0.025 nan 4.420 nan 0.000 0.221 29 P C 0.397 177.557 177.300 -0.234 0.000 1.145 29 P CA 1.130 64.146 63.100 -0.139 0.000 0.795 29 P CB 0.024 31.543 31.700 -0.302 0.000 0.775 30 F N -1.749 118.246 119.950 0.075 0.000 2.789 30 F HA 0.046 4.574 4.527 0.002 0.000 0.300 30 F C 0.913 176.751 175.800 0.063 0.000 1.132 30 F CA 0.568 58.611 58.000 0.071 0.000 1.404 30 F CB -1.143 37.882 39.000 0.042 0.000 1.114 30 F HN -0.305 nan 8.300 nan 0.000 0.584 31 T N 3.695 118.350 114.554 0.168 0.000 2.978 31 T HA 0.247 4.598 4.350 0.002 0.000 0.278 31 T C 0.569 175.333 174.700 0.107 0.000 0.945 31 T CA -0.042 62.121 62.100 0.104 0.000 1.070 31 T CB -0.337 68.524 68.868 -0.011 0.000 0.948 31 T HN -0.018 nan 8.240 nan 0.000 0.617 32 L N 2.443 123.704 121.223 0.063 0.000 2.482 32 L HA 0.396 4.737 4.340 0.002 0.000 0.242 32 L C -0.234 176.545 176.870 -0.151 0.000 1.210 32 L CA -0.803 54.041 54.840 0.008 0.000 0.819 32 L CB 0.362 42.454 42.059 0.055 0.000 1.203 32 L HN 0.504 nan 8.230 nan 0.000 0.495 33 Y N 0.095 120.365 120.300 -0.051 0.000 2.409 33 Y HA 0.369 4.920 4.550 0.002 0.000 0.339 33 Y C -2.100 173.799 175.900 -0.002 0.000 1.033 33 Y CA -2.658 55.429 58.100 -0.021 0.000 1.094 33 Y CB 0.943 39.350 38.460 -0.090 0.000 1.210 33 Y HN 0.280 nan 8.280 nan 0.000 0.456 34 P HA 0.067 nan 4.420 nan 0.000 0.287 34 P C -0.527 176.888 177.300 0.191 0.000 1.281 34 P CA -0.070 63.122 63.100 0.153 0.000 0.781 34 P CB 1.573 33.344 31.700 0.119 0.000 0.903 35 Y N 3.845 124.183 120.300 0.064 0.000 2.197 35 Y HA 0.090 4.641 4.550 0.002 0.000 0.281 35 Y C 1.074 177.008 175.900 0.056 0.000 1.099 35 Y CA 1.264 59.405 58.100 0.067 0.000 1.092 35 Y CB -0.187 38.317 38.460 0.074 0.000 1.028 35 Y HN 0.261 nan 8.280 nan 0.000 0.489 36 D N -0.644 119.783 120.400 0.044 0.000 2.539 36 D HA 0.153 4.794 4.640 0.002 0.000 0.280 36 D C -0.566 175.762 176.300 0.046 0.000 1.208 36 D CA 0.424 54.409 54.000 -0.026 0.000 1.088 36 D CB 1.125 41.979 40.800 0.090 0.000 1.149 36 D HN 0.268 nan 8.370 nan 0.000 0.596 37 T N -0.595 114.004 114.554 0.075 0.000 2.910 37 T HA 0.345 4.696 4.350 0.002 0.000 0.293 37 T C 0.100 174.879 174.700 0.131 0.000 1.015 37 T CA -0.732 61.427 62.100 0.098 0.000 1.094 37 T CB 0.502 69.425 68.868 0.092 0.000 0.968 37 T HN 0.191 nan 8.240 nan 0.000 0.521 38 N N 2.535 121.300 118.700 0.108 0.000 2.446 38 N HA 0.438 5.179 4.740 0.002 0.000 0.265 38 N C -1.299 174.298 175.510 0.144 0.000 0.975 38 N CA -0.460 52.630 53.050 0.067 0.000 0.928 38 N CB 1.657 40.175 38.487 0.051 0.000 1.160 38 N HN 0.860 nan 8.380 nan 0.000 0.495 39 Y N 0.038 120.367 120.300 0.048 0.000 2.670 39 Y HA 0.693 5.244 4.550 0.002 0.000 0.334 39 Y C -1.712 174.275 175.900 0.144 0.000 1.185 39 Y CA -1.340 56.809 58.100 0.083 0.000 1.053 39 Y CB 1.358 39.876 38.460 0.097 0.000 1.298 39 Y HN 0.264 nan 8.280 nan 0.000 0.459 40 L N 4.169 125.594 121.223 0.337 0.000 2.504 40 L HA 0.695 5.036 4.340 0.002 0.000 0.265 40 L C -1.577 175.438 176.870 0.243 0.000 0.975 40 L CA -0.499 54.479 54.840 0.230 0.000 0.864 40 L CB 1.176 43.290 42.059 0.091 0.000 1.212 40 L HN 0.763 nan 8.230 nan 0.000 0.416 41 I N 0.235 120.948 120.570 0.238 0.000 2.689 41 I HA 0.517 4.688 4.170 0.002 0.000 0.299 41 I C -1.353 174.786 176.117 0.036 0.000 1.059 41 I CA -0.916 60.494 61.300 0.183 0.000 1.055 41 I CB 1.934 40.066 38.000 0.220 0.000 1.243 41 I HN 0.420 nan 8.210 nan 0.000 0.425 42 Y N 3.124 123.471 120.300 0.079 0.000 2.365 42 Y HA 0.441 4.992 4.550 0.002 0.000 0.340 42 Y C 1.108 177.030 175.900 0.036 0.000 1.016 42 Y CA -0.055 58.068 58.100 0.037 0.000 1.196 42 Y CB 1.343 39.807 38.460 0.007 0.000 1.167 42 Y HN 0.719 nan 8.280 nan 0.000 0.509 43 T N 0.438 115.091 114.554 0.165 0.000 2.905 43 T HA 0.566 4.917 4.350 0.002 0.000 0.283 43 T C -0.842 173.931 174.700 0.121 0.000 1.031 43 T CA -0.980 61.201 62.100 0.135 0.000 1.002 43 T CB 2.198 71.153 68.868 0.145 0.000 1.200 43 T HN 0.442 nan 8.240 nan 0.000 0.560 44 Q N 0.855 120.720 119.800 0.108 0.000 2.371 44 Q HA 0.302 4.643 4.340 0.002 0.000 0.244 44 Q C -1.249 174.807 176.000 0.093 0.000 0.882 44 Q CA -0.273 55.583 55.803 0.089 0.000 0.866 44 Q CB 2.212 30.987 28.738 0.062 0.000 1.399 44 Q HN 0.973 nan 8.270 nan 0.000 0.432 45 T N 0.187 114.803 114.554 0.104 0.000 2.918 45 T HA 0.281 4.632 4.350 0.002 0.000 0.283 45 T C 1.486 176.232 174.700 0.076 0.000 1.001 45 T CA 0.628 62.790 62.100 0.104 0.000 1.041 45 T CB 0.907 69.852 68.868 0.128 0.000 1.028 45 T HN 0.638 nan 8.240 nan 0.000 0.511 46 S N 2.094 117.829 115.700 0.058 0.000 2.355 46 S HA 0.005 4.476 4.470 0.002 0.000 0.222 46 S C 0.441 175.066 174.600 0.041 0.000 1.031 46 S CA 0.818 59.035 58.200 0.028 0.000 0.993 46 S CB -0.166 63.028 63.200 -0.010 0.000 0.859 46 S HN 0.781 nan 8.310 nan 0.000 0.453 47 D N -0.677 119.768 120.400 0.074 0.000 2.934 47 D HA 0.467 5.108 4.640 0.002 0.000 0.230 47 D C -1.576 174.908 176.300 0.306 0.000 1.204 47 D CA -0.493 53.598 54.000 0.152 0.000 0.873 47 D CB 1.651 42.507 40.800 0.094 0.000 1.645 47 D HN 0.278 nan 8.370 nan 0.000 0.502 48 L N 3.372 124.719 121.223 0.206 0.000 2.275 48 L HA 0.418 4.759 4.340 0.002 0.000 0.288 48 L C -0.112 176.651 176.870 -0.177 0.000 1.046 48 L CA -0.729 54.146 54.840 0.058 0.000 0.805 48 L CB 1.012 43.093 42.059 0.037 0.000 1.193 48 L HN 0.388 nan 8.230 nan 0.000 0.426 49 N N 3.998 122.256 118.700 -0.737 0.000 2.498 49 N HA -0.008 4.733 4.740 0.002 0.000 0.277 49 N C 0.428 175.598 175.510 -0.567 0.000 1.208 49 N CA 0.456 52.793 53.050 -1.189 0.000 1.029 49 N CB 0.483 37.962 38.487 -1.679 0.000 1.403 49 N HN 0.545 nan 8.380 nan 0.000 0.500 50 K N 1.410 121.594 120.400 -0.360 0.000 2.379 50 K HA 0.124 4.445 4.320 0.002 0.000 0.194 50 K C 1.109 177.536 176.600 -0.288 0.000 1.031 50 K CA 0.405 56.525 56.287 -0.278 0.000 1.037 50 K CB 0.477 32.881 32.500 -0.159 0.000 0.824 50 K HN 0.499 nan 8.250 nan 0.000 0.516 51 E N 0.089 120.123 120.200 -0.276 0.000 2.033 51 E HA -0.101 4.250 4.350 0.002 0.000 0.189 51 E C 1.885 178.321 176.600 -0.273 0.000 0.979 51 E CA 1.019 57.284 56.400 -0.225 0.000 0.802 51 E CB -0.003 29.603 29.700 -0.156 0.000 0.763 51 E HN 0.264 nan 8.360 nan 0.000 0.449 52 A N 0.797 123.417 122.820 -0.334 0.000 2.066 52 A HA -0.051 4.270 4.320 0.002 0.000 0.218 52 A C 1.901 179.229 177.584 -0.428 0.000 1.157 52 A CA 0.757 52.596 52.037 -0.330 0.000 0.670 52 A CB -0.181 18.619 19.000 -0.333 0.000 0.804 52 A HN 0.137 nan 8.150 nan 0.000 0.453 53 I N -0.723 119.525 120.570 -0.536 0.000 3.904 53 I HA 0.118 4.289 4.170 0.002 0.000 0.333 53 I C 2.151 177.797 176.117 -0.785 0.000 1.361 53 I CA 0.376 61.164 61.300 -0.852 0.000 1.116 53 I CB 0.316 37.855 38.000 -0.769 0.000 1.028 53 I HN 0.293 nan 8.210 nan 0.000 0.398 54 A N 0.665 123.196 122.820 -0.482 0.000 1.948 54 A HA -0.250 4.072 4.320 0.002 0.000 0.220 54 A C 2.463 179.875 177.584 -0.287 0.000 1.177 54 A CA 2.226 54.064 52.037 -0.331 0.000 0.636 54 A CB -0.736 18.131 19.000 -0.222 0.000 0.815 54 A HN 0.532 nan 8.150 nan 0.000 0.449 55 S N -1.313 114.213 115.700 -0.291 0.000 2.465 55 S HA -0.093 4.378 4.470 0.002 0.000 0.241 55 S C 0.432 175.043 174.600 0.019 0.000 1.000 55 S CA 0.372 58.500 58.200 -0.120 0.000 0.964 55 S CB -0.611 62.548 63.200 -0.068 0.000 0.763 55 S HN 0.423 nan 8.310 nan 0.000 0.512 56 Y N 3.462 123.579 120.300 -0.305 0.000 2.359 56 Y HA 0.265 4.816 4.550 0.002 0.000 0.330 56 Y C 1.197 176.880 175.900 -0.362 0.000 1.143 56 Y CA -1.786 56.060 58.100 -0.423 0.000 1.318 56 Y CB 0.142 38.028 38.460 -0.957 0.000 1.234 56 Y HN 0.251 nan 8.280 nan 0.000 0.522 57 D N 0.385 120.777 120.400 -0.013 0.000 2.378 57 D HA -0.148 4.493 4.640 0.002 0.000 0.227 57 D C 1.043 177.407 176.300 0.105 0.000 1.012 57 D CA 0.530 54.556 54.000 0.044 0.000 0.905 57 D CB -0.471 40.388 40.800 0.097 0.000 0.895 57 D HN 0.767 nan 8.370 nan 0.000 0.532 58 W N -1.278 120.091 121.300 0.115 0.000 3.008 58 W HA 0.640 5.301 4.660 0.002 0.000 0.355 58 W C 1.093 177.667 176.519 0.092 0.000 1.095 58 W CA -0.070 57.330 57.345 0.091 0.000 1.738 58 W CB -0.452 29.060 29.460 0.087 0.000 1.091 58 W HN 0.008 nan 8.180 nan 0.000 0.574 59 A N 2.335 124.920 122.820 -0.391 0.000 1.869 59 A HA -0.266 4.055 4.320 0.002 0.000 0.218 59 A C 1.925 179.443 177.584 -0.110 0.000 1.203 59 A CA 2.191 53.978 52.037 -0.417 0.000 0.638 59 A CB -0.843 17.902 19.000 -0.424 0.000 0.831 59 A HN 0.156 nan 8.150 nan 0.000 0.450 60 E N -0.173 119.994 120.200 -0.055 0.000 2.409 60 E HA -0.087 4.264 4.350 0.002 0.000 0.198 60 E C 0.905 177.538 176.600 0.056 0.000 1.024 60 E CA 0.500 56.896 56.400 -0.006 0.000 0.861 60 E CB -0.389 29.306 29.700 -0.009 0.000 0.788 60 E HN 0.692 nan 8.360 nan 0.000 0.521 61 N N 0.065 118.840 118.700 0.124 0.000 2.238 61 N HA 0.143 4.884 4.740 0.002 0.000 0.222 61 N C -0.458 175.190 175.510 0.230 0.000 1.133 61 N CA -0.165 52.980 53.050 0.159 0.000 0.854 61 N CB 0.697 39.286 38.487 0.170 0.000 1.041 61 N HN -0.062 nan 8.380 nan 0.000 0.510 62 A N 1.145 124.129 122.820 0.274 0.000 2.388 62 A HA 0.373 4.694 4.320 0.002 0.000 0.257 62 A C 0.179 177.873 177.584 0.183 0.000 1.095 62 A CA -0.060 52.190 52.037 0.355 0.000 0.791 62 A CB 0.487 19.735 19.000 0.413 0.000 1.029 62 A HN 0.287 nan 8.150 nan 0.000 0.489 63 R N 1.271 121.860 120.500 0.149 0.000 2.604 63 R HA 0.310 4.651 4.340 0.002 0.000 0.287 63 R C 0.210 176.563 176.300 0.089 0.000 0.970 63 R CA -0.698 55.454 56.100 0.086 0.000 0.946 63 R CB 1.549 31.875 30.300 0.043 0.000 1.127 63 R HN 0.764 nan 8.270 nan 0.000 0.473 64 K N 0.863 121.307 120.400 0.074 0.000 2.439 64 K HA -0.068 4.253 4.320 0.002 0.000 0.197 64 K C 0.099 176.750 176.600 0.084 0.000 1.041 64 K CA 0.818 57.153 56.287 0.081 0.000 0.970 64 K CB 0.033 32.575 32.500 0.069 0.000 0.773 64 K HN 0.600 nan 8.250 nan 0.000 0.479 65 D N 1.819 122.258 120.400 0.065 0.000 2.233 65 D HA 0.087 4.728 4.640 0.002 0.000 0.240 65 D C -0.575 175.754 176.300 0.049 0.000 1.074 65 D CA -0.408 53.630 54.000 0.063 0.000 0.838 65 D CB 1.160 41.986 40.800 0.043 0.000 1.124 65 D HN 0.198 nan 8.370 nan 0.000 0.475 66 E N 0.024 120.266 120.200 0.070 0.000 2.392 66 E HA 0.356 4.707 4.350 0.002 0.000 0.279 66 E C -1.149 175.451 176.600 0.001 0.000 0.964 66 E CA -1.177 55.235 56.400 0.020 0.000 0.777 66 E CB 1.386 31.137 29.700 0.085 0.000 1.249 66 E HN 0.123 nan 8.360 nan 0.000 0.449 67 V N 2.070 121.914 119.914 -0.118 0.000 2.415 67 V HA 0.103 4.224 4.120 0.002 0.000 0.267 67 V C 0.176 176.225 176.094 -0.076 0.000 1.042 67 V CA 0.102 62.298 62.300 -0.173 0.000 1.000 67 V CB 0.238 31.897 31.823 -0.274 0.000 1.015 67 V HN 0.571 nan 8.190 nan 0.000 0.478 68 K N 6.496 126.824 120.400 -0.120 0.000 2.265 68 K HA 0.573 4.895 4.320 0.002 0.000 0.267 68 K C -0.975 175.517 176.600 -0.181 0.000 0.994 68 K CA -0.527 55.551 56.287 -0.348 0.000 0.860 68 K CB 0.955 33.249 32.500 -0.343 0.000 1.099 68 K HN 0.562 nan 8.250 nan 0.000 0.448 69 F N 0.899 120.617 119.950 -0.387 0.000 2.593 69 F HA 0.478 5.006 4.527 0.002 0.000 0.320 69 F C -1.239 174.188 175.800 -0.622 0.000 1.060 69 F CA -1.017 56.737 58.000 -0.410 0.000 0.940 69 F CB 1.597 40.472 39.000 -0.209 0.000 1.268 69 F HN 0.473 nan 8.300 nan 0.000 0.475 70 Q N 2.928 122.422 119.800 -0.509 0.000 2.274 70 Q HA 0.581 4.922 4.340 0.002 0.000 0.268 70 Q C -2.310 173.584 176.000 -0.177 0.000 1.015 70 Q CA -1.021 54.488 55.803 -0.491 0.000 0.775 70 Q CB 2.298 30.528 28.738 -0.846 0.000 1.256 70 Q HN 0.953 nan 8.270 nan 0.000 0.442 71 L N 2.892 124.102 121.223 -0.022 0.000 2.280 71 L HA 0.668 5.009 4.340 0.002 0.000 0.287 71 L C -1.449 175.421 176.870 -0.000 0.000 1.023 71 L CA 0.241 55.100 54.840 0.033 0.000 0.819 71 L CB 1.925 44.064 42.059 0.133 0.000 1.212 71 L HN 0.512 nan 8.230 nan 0.000 0.420 72 S N 5.730 121.458 115.700 0.047 0.000 2.733 72 S HA 0.791 5.262 4.470 0.002 0.000 0.294 72 S C -1.013 173.667 174.600 0.133 0.000 1.149 72 S CA -0.524 57.732 58.200 0.093 0.000 1.034 72 S CB 0.420 63.698 63.200 0.130 0.000 1.015 72 S HN 0.613 nan 8.310 nan 0.000 0.486 73 L N 2.910 124.204 121.223 0.118 0.000 2.309 73 L HA 0.989 5.330 4.340 0.002 0.000 0.261 73 L C -0.257 176.524 176.870 -0.148 0.000 1.021 73 L CA -1.042 53.777 54.840 -0.035 0.000 0.823 73 L CB 2.063 44.007 42.059 -0.193 0.000 1.366 73 L HN 0.666 nan 8.230 nan 0.000 0.423 74 A N 0.907 123.568 122.820 -0.265 0.000 2.393 74 A HA 0.865 5.186 4.320 0.002 0.000 0.306 74 A C -1.544 175.795 177.584 -0.409 0.000 1.050 74 A CA -0.316 51.613 52.037 -0.180 0.000 0.724 74 A CB 0.931 20.053 19.000 0.204 0.000 1.248 74 A HN 0.469 nan 8.150 nan 0.000 0.424 75 F N 2.783 122.772 119.950 0.064 0.000 2.513 75 F HA 0.392 4.920 4.527 0.001 0.000 0.358 75 F C -2.255 173.467 175.800 -0.129 0.000 1.118 75 F CA -2.448 55.551 58.000 -0.001 0.000 1.037 75 F CB 1.984 40.989 39.000 0.008 0.000 1.276 75 F HN 0.295 nan 8.300 nan 0.000 0.446 76 P HA 0.094 nan 4.420 nan 0.000 0.268 76 P C 0.618 177.903 177.300 -0.024 0.000 1.282 76 P CA 0.194 63.212 63.100 -0.137 0.000 0.880 76 P CB 0.840 32.369 31.700 -0.286 0.000 0.971 77 L N 1.365 122.579 121.223 -0.015 0.000 2.217 77 L HA 0.081 4.422 4.340 0.002 0.000 0.211 77 L C 0.754 177.723 176.870 0.164 0.000 1.107 77 L CA 1.104 55.967 54.840 0.039 0.000 0.783 77 L CB -0.190 41.873 42.059 0.007 0.000 0.919 77 L HN 0.453 nan 8.230 nan 0.000 0.442 78 W N 1.025 122.259 121.300 -0.110 0.000 3.450 78 W HA 0.296 4.957 4.660 0.001 0.000 0.316 78 W C -0.854 175.607 176.519 -0.097 0.000 1.099 78 W CA -1.575 55.716 57.345 -0.090 0.000 1.277 78 W CB 0.452 29.861 29.460 -0.085 0.000 1.130 78 W HN -0.175 nan 8.180 nan 0.000 0.392 79 R N 2.021 122.713 120.500 0.321 0.000 2.615 79 R HA 0.471 4.812 4.340 0.002 0.000 0.270 79 R C 1.302 177.723 176.300 0.203 0.000 1.081 79 R CA 0.634 56.825 56.100 0.153 0.000 1.154 79 R CB 0.476 30.831 30.300 0.091 0.000 1.063 79 R HN 0.859 nan 8.270 nan 0.000 0.519 80 G N 1.614 110.441 108.800 0.044 0.000 2.212 80 G HA2 -0.311 3.650 3.960 0.002 0.000 0.267 80 G HA3 -0.311 3.650 3.960 0.002 0.000 0.267 80 G C 0.673 175.565 174.900 -0.014 0.000 1.002 80 G CA 0.721 45.843 45.100 0.038 0.000 0.729 80 G HN 0.756 nan 8.290 nan 0.000 0.517 81 I N -1.142 119.266 120.570 -0.271 0.000 2.423 81 I HA 0.049 4.220 4.170 0.002 0.000 0.254 81 I C 1.116 177.028 176.117 -0.342 0.000 1.151 81 I CA 1.379 62.284 61.300 -0.659 0.000 1.421 81 I CB 0.063 37.285 38.000 -1.296 0.000 1.079 81 I HN 0.275 nan 8.210 nan 0.000 0.431 82 L N 0.956 122.051 121.223 -0.214 0.000 2.613 82 L HA 0.452 4.793 4.340 0.002 0.000 0.275 82 L C -0.268 176.642 176.870 0.066 0.000 1.453 82 L CA -0.184 54.629 54.840 -0.046 0.000 0.725 82 L CB 0.849 42.924 42.059 0.027 0.000 1.013 82 L HN 0.295 nan 8.230 nan 0.000 0.520 83 G N -0.019 108.807 108.800 0.043 0.000 2.539 83 G HA2 -0.116 3.845 3.960 0.002 0.000 0.686 83 G HA3 -0.116 3.845 3.960 0.002 0.000 0.686 83 G C -2.750 172.183 174.900 0.055 0.000 1.258 83 G CA -0.934 44.214 45.100 0.080 0.000 0.846 83 G HN 0.097 nan 8.290 nan 0.000 0.647 84 P HA -0.063 nan 4.420 nan 0.000 0.216 84 P C 1.033 178.363 177.300 0.049 0.000 1.153 84 P CA 1.329 64.461 63.100 0.053 0.000 0.858 84 P CB 0.109 31.841 31.700 0.053 0.000 0.789 85 N N -0.751 117.991 118.700 0.070 0.000 2.451 85 N HA 0.097 4.838 4.740 0.002 0.000 0.264 85 N C -0.079 175.460 175.510 0.048 0.000 1.167 85 N CA 0.187 53.281 53.050 0.073 0.000 0.898 85 N CB 0.132 38.678 38.487 0.098 0.000 1.176 85 N HN 0.195 nan 8.380 nan 0.000 0.507 86 S N -1.179 114.480 115.700 -0.069 0.000 2.677 86 S HA 0.754 5.225 4.470 0.002 0.000 0.304 86 S C -0.501 173.928 174.600 -0.285 0.000 1.108 86 S CA -0.745 57.239 58.200 -0.359 0.000 0.944 86 S CB 2.763 65.622 63.200 -0.569 0.000 1.127 86 S HN -0.100 nan 8.310 nan 0.000 0.511 87 V N 1.202 120.887 119.914 -0.381 0.000 2.915 87 V HA 0.465 4.586 4.120 0.002 0.000 0.282 87 V C -1.933 174.016 176.094 -0.242 0.000 1.445 87 V CA -0.753 61.410 62.300 -0.228 0.000 0.953 87 V CB 1.745 33.504 31.823 -0.107 0.000 1.140 87 V HN 1.150 nan 8.190 nan 0.000 0.440 88 L N 7.112 128.181 121.223 -0.256 0.000 2.278 88 L HA 0.936 5.277 4.340 0.002 0.000 0.287 88 L C 0.374 177.072 176.870 -0.286 0.000 1.072 88 L CA 1.401 56.081 54.840 -0.265 0.000 0.819 88 L CB 0.758 42.659 42.059 -0.263 0.000 1.176 88 L HN 0.899 nan 8.230 nan 0.000 0.435 89 G N 3.399 111.842 108.800 -0.594 0.000 2.733 89 G HA2 0.836 4.797 3.960 0.002 0.000 0.288 89 G HA3 0.836 4.797 3.960 0.002 0.000 0.288 89 G C -1.900 172.368 174.900 -1.053 0.000 1.373 89 G CA -0.356 44.305 45.100 -0.732 0.000 0.895 89 G HN 0.922 nan 8.290 nan 0.000 0.479 90 A N -0.113 122.430 122.820 -0.462 0.000 2.386 90 A HA 0.884 5.205 4.320 0.002 0.000 0.311 90 A C -0.024 177.684 177.584 0.206 0.000 1.068 90 A CA -0.088 51.863 52.037 -0.145 0.000 0.743 90 A CB 1.642 20.655 19.000 0.022 0.000 1.258 90 A HN 1.901 nan 8.150 nan 0.000 0.429 91 S N 0.622 116.469 115.700 0.244 0.000 2.568 91 S HA 0.763 5.234 4.470 0.002 0.000 0.293 91 S C -1.268 173.506 174.600 0.291 0.000 1.089 91 S CA -0.584 57.712 58.200 0.159 0.000 0.945 91 S CB 1.526 64.482 63.200 -0.407 0.000 1.077 91 S HN 1.220 nan 8.310 nan 0.000 0.485 92 Y N 0.962 121.354 120.300 0.154 0.000 2.346 92 Y HA 0.592 5.143 4.550 0.002 0.000 0.332 92 Y C -1.036 174.949 175.900 0.140 0.000 0.985 92 Y CA -0.323 57.894 58.100 0.194 0.000 1.112 92 Y CB 1.941 40.596 38.460 0.324 0.000 1.170 92 Y HN 0.869 nan 8.280 nan 0.000 0.447 93 T N 6.650 120.935 114.554 -0.448 0.000 2.812 93 T HA 0.345 4.696 4.350 0.002 0.000 0.282 93 T C -1.268 173.064 174.700 -0.613 0.000 0.990 93 T CA -0.697 61.175 62.100 -0.379 0.000 0.960 93 T CB 1.329 70.141 68.868 -0.094 0.000 0.948 93 T HN 0.632 nan 8.240 nan 0.000 0.438 94 Q N 2.715 122.215 119.800 -0.499 0.000 2.292 94 Q HA 0.401 4.742 4.340 0.002 0.000 0.270 94 Q C -1.368 174.433 176.000 -0.331 0.000 1.024 94 Q CA -0.773 54.787 55.803 -0.406 0.000 0.768 94 Q CB 1.134 29.716 28.738 -0.261 0.000 1.250 94 Q HN 0.503 nan 8.270 nan 0.000 0.447 95 K N 1.943 122.120 120.400 -0.371 0.000 2.235 95 K HA 0.540 4.861 4.320 0.002 0.000 0.266 95 K C -1.128 175.012 176.600 -0.766 0.000 0.980 95 K CA -0.444 55.502 56.287 -0.569 0.000 0.849 95 K CB 1.989 34.303 32.500 -0.311 0.000 1.098 95 K HN 0.402 nan 8.250 nan 0.000 0.445 96 S N 1.843 116.777 115.700 -1.276 0.000 2.538 96 S HA 0.440 4.911 4.470 0.002 0.000 0.288 96 S C -1.247 172.799 174.600 -0.924 0.000 1.108 96 S CA -0.917 56.719 58.200 -0.939 0.000 0.971 96 S CB 0.984 63.513 63.200 -1.119 0.000 1.041 96 S HN 0.449 nan 8.310 nan 0.000 0.483 97 W N 2.746 123.983 121.300 -0.104 0.000 2.318 97 W HA 0.349 5.010 4.660 0.002 0.000 0.315 97 W C -1.223 175.328 176.519 0.053 0.000 1.033 97 W CA -0.672 56.666 57.345 -0.010 0.000 1.275 97 W CB 1.327 30.794 29.460 0.011 0.000 1.250 97 W HN 0.640 nan 8.180 nan 0.000 0.421 98 W N 4.763 125.941 121.300 -0.203 0.000 2.600 98 W HA 0.306 4.967 4.660 0.002 0.000 0.325 98 W C 0.048 176.369 176.519 -0.330 0.000 1.034 98 W CA -1.245 55.779 57.345 -0.536 0.000 1.226 98 W CB 1.345 30.249 29.460 -0.927 0.000 1.379 98 W HN 0.236 nan 8.180 nan 0.000 0.466 99 Q N 5.976 125.640 119.800 -0.227 0.000 3.179 99 Q HA -0.019 4.322 4.340 0.002 0.000 0.328 99 Q C 1.380 177.050 176.000 -0.549 0.000 1.336 99 Q CA -0.197 55.411 55.803 -0.324 0.000 0.939 99 Q CB 0.139 28.677 28.738 -0.333 0.000 1.658 99 Q HN 0.631 nan 8.270 nan 0.000 0.486 100 L N 1.208 121.879 121.223 -0.921 0.000 2.079 100 L HA -0.251 4.090 4.340 0.002 0.000 0.210 100 L C 2.225 178.805 176.870 -0.483 0.000 1.081 100 L CA 2.458 56.660 54.840 -1.063 0.000 0.752 100 L CB -0.612 40.683 42.059 -1.274 0.000 0.896 100 L HN 0.401 nan 8.230 nan 0.000 0.433 101 S N -1.049 114.468 115.700 -0.306 0.000 2.387 101 S HA -0.129 4.342 4.470 0.002 0.000 0.226 101 S C 1.415 175.931 174.600 -0.139 0.000 1.026 101 S CA 0.566 58.665 58.200 -0.167 0.000 0.972 101 S CB -0.954 62.188 63.200 -0.097 0.000 0.814 101 S HN 0.536 nan 8.310 nan 0.000 0.477 102 N N 2.510 121.118 118.700 -0.152 0.000 2.598 102 N HA 0.113 4.854 4.740 0.002 0.000 0.300 102 N C 0.830 176.277 175.510 -0.106 0.000 1.224 102 N CA 0.254 53.239 53.050 -0.107 0.000 1.125 102 N CB -0.332 38.085 38.487 -0.116 0.000 1.468 102 N HN 0.418 nan 8.380 nan 0.000 0.504 103 S N 1.971 117.625 115.700 -0.077 0.000 2.423 103 S HA -0.041 4.430 4.470 0.002 0.000 0.231 103 S C 1.292 175.875 174.600 -0.029 0.000 1.014 103 S CA 0.871 59.037 58.200 -0.056 0.000 0.965 103 S CB 0.058 63.231 63.200 -0.044 0.000 0.785 103 S HN 0.628 nan 8.310 nan 0.000 0.495 104 E N 0.251 120.442 120.200 -0.015 0.000 2.204 104 E HA -0.073 4.278 4.350 0.002 0.000 0.194 104 E C 1.029 177.641 176.600 0.020 0.000 0.989 104 E CA 0.798 57.203 56.400 0.009 0.000 0.824 104 E CB 0.051 29.765 29.700 0.022 0.000 0.756 104 E HN 0.443 nan 8.360 nan 0.000 0.477 105 E N -0.125 120.075 120.200 -0.001 0.000 2.499 105 E HA 0.126 4.477 4.350 0.002 0.000 0.199 105 E C -0.156 176.411 176.600 -0.054 0.000 1.016 105 E CA -0.138 56.262 56.400 -0.000 0.000 0.933 105 E CB 0.853 30.553 29.700 -0.000 0.000 1.050 105 E HN -0.043 nan 8.360 nan 0.000 0.462 106 S N 0.404 116.083 115.700 -0.035 0.000 3.698 106 S HA -0.184 4.287 4.470 0.002 0.000 0.338 106 S C 0.018 174.603 174.600 -0.025 0.000 1.089 106 S CA 0.723 58.913 58.200 -0.017 0.000 0.991 106 S CB -1.914 61.293 63.200 0.011 0.000 0.909 106 S HN 0.304 nan 8.310 nan 0.000 0.485 107 S N 0.183 115.829 115.700 -0.090 0.000 3.310 107 S HA -0.147 4.324 4.470 0.002 0.000 0.381 107 S C -1.204 173.400 174.600 0.005 0.000 0.908 107 S CA 0.928 59.059 58.200 -0.115 0.000 1.333 107 S CB -0.868 62.281 63.200 -0.086 0.000 0.931 107 S HN 0.699 nan 8.310 nan 0.000 0.570 108 P HA 0.463 nan 4.420 nan 0.000 0.279 108 P C -0.364 176.866 177.300 -0.118 0.000 1.252 108 P CA -0.707 62.241 63.100 -0.254 0.000 0.811 108 P CB 0.559 31.735 31.700 -0.874 0.000 1.035 109 F N 1.332 121.266 119.950 -0.027 0.000 2.413 109 F HA 0.303 4.831 4.527 0.002 0.000 0.359 109 F C 2.189 178.085 175.800 0.160 0.000 1.122 109 F CA -0.095 57.949 58.000 0.073 0.000 1.160 109 F CB 0.875 39.857 39.000 -0.030 0.000 1.146 109 F HN 0.332 nan 8.300 nan 0.000 0.514 110 R N 1.922 122.640 120.500 0.363 0.000 2.075 110 R HA -0.060 4.281 4.340 0.002 0.000 0.232 110 R C -0.114 176.515 176.300 0.548 0.000 1.126 110 R CA 1.360 57.846 56.100 0.643 0.000 0.963 110 R CB 0.251 30.898 30.300 0.577 0.000 0.858 110 R HN 0.703 nan 8.270 nan 0.000 0.435 111 E N -1.011 119.464 120.200 0.458 0.000 2.380 111 E HA 0.241 4.592 4.350 0.002 0.000 0.281 111 E C -1.937 174.874 176.600 0.350 0.000 0.999 111 E CA -0.609 56.001 56.400 0.349 0.000 0.800 111 E CB 2.235 32.044 29.700 0.183 0.000 1.228 111 E HN 0.021 nan 8.360 nan 0.000 0.436 112 T N 3.297 117.932 114.554 0.134 0.000 2.991 112 T HA 0.476 4.827 4.350 0.002 0.000 0.303 112 T C -1.064 173.399 174.700 -0.395 0.000 1.015 112 T CA -0.822 61.175 62.100 -0.172 0.000 1.007 112 T CB 0.700 69.344 68.868 -0.373 0.000 1.034 112 T HN 0.467 nan 8.240 nan 0.000 0.446 113 N N 2.267 120.760 118.700 -0.345 0.000 2.476 113 N HA 0.342 5.083 4.740 0.002 0.000 0.257 113 N C -1.307 173.974 175.510 -0.382 0.000 0.970 113 N CA -0.615 52.276 53.050 -0.265 0.000 0.938 113 N CB 1.119 39.598 38.487 -0.012 0.000 1.144 113 N HN 0.507 nan 8.380 nan 0.000 0.500 114 Y N 1.159 121.483 120.300 0.041 0.000 2.452 114 Y HA 0.154 4.705 4.550 0.002 0.000 0.348 114 Y C 0.568 176.487 175.900 0.033 0.000 0.985 114 Y CA -0.545 57.612 58.100 0.093 0.000 1.214 114 Y CB 0.504 39.101 38.460 0.228 0.000 1.136 114 Y HN 0.458 nan 8.280 nan 0.000 0.523 115 E N 6.696 126.921 120.200 0.041 0.000 2.683 115 E HA 0.277 4.628 4.350 0.002 0.000 0.224 115 E C -2.878 173.782 176.600 0.100 0.000 1.046 115 E CA -2.282 54.123 56.400 0.007 0.000 0.811 115 E CB 0.961 30.609 29.700 -0.086 0.000 1.296 115 E HN 0.323 nan 8.360 nan 0.000 0.421 116 P HA 0.177 nan 4.420 nan 0.000 0.281 116 P C -0.823 176.622 177.300 0.241 0.000 1.249 116 P CA -0.405 62.906 63.100 0.352 0.000 0.810 116 P CB 1.691 33.622 31.700 0.385 0.000 1.008 117 Q N 0.260 120.201 119.800 0.236 0.000 2.456 117 Q HA 0.675 5.016 4.340 0.002 0.000 0.283 117 Q C -1.455 174.698 176.000 0.256 0.000 1.084 117 Q CA -0.984 54.994 55.803 0.290 0.000 0.801 117 Q CB 2.368 31.303 28.738 0.328 0.000 1.434 117 Q HN 0.251 nan 8.270 nan 0.000 0.419 118 L N 2.588 123.990 121.223 0.298 0.000 2.439 118 L HA 0.666 5.007 4.340 0.002 0.000 0.270 118 L C -1.826 175.142 176.870 0.164 0.000 0.972 118 L CA -0.292 54.592 54.840 0.073 0.000 0.836 118 L CB 1.265 43.367 42.059 0.071 0.000 1.255 118 L HN 0.653 nan 8.230 nan 0.000 0.404 119 F N 2.766 122.754 119.950 0.062 0.000 2.711 119 F HA 0.687 5.215 4.527 0.002 0.000 0.313 119 F C -1.811 173.977 175.800 -0.020 0.000 1.141 119 F CA -1.251 56.765 58.000 0.026 0.000 0.941 119 F CB 1.435 40.484 39.000 0.082 0.000 1.349 119 F HN 0.143 nan 8.300 nan 0.000 0.464 120 L N 2.042 123.424 121.223 0.265 0.000 2.301 120 L HA 0.675 5.016 4.340 0.002 0.000 0.278 120 L C 0.087 177.076 176.870 0.199 0.000 1.022 120 L CA -0.532 54.366 54.840 0.096 0.000 0.854 120 L CB 1.105 43.203 42.059 0.064 0.000 1.226 120 L HN 0.976 nan 8.230 nan 0.000 0.429 121 G N 2.039 110.933 108.800 0.156 0.000 2.417 121 G HA2 0.724 4.685 3.960 0.002 0.000 0.334 121 G HA3 0.724 4.685 3.960 0.002 0.000 0.334 121 G C -1.279 173.558 174.900 -0.106 0.000 1.150 121 G CA -0.253 44.961 45.100 0.191 0.000 0.923 121 G HN 0.232 nan 8.290 nan 0.000 0.485 122 F N 0.114 120.131 119.950 0.112 0.000 2.556 122 F HA 0.614 5.142 4.527 0.001 0.000 0.314 122 F C 0.417 176.272 175.800 0.091 0.000 1.106 122 F CA -1.112 56.943 58.000 0.091 0.000 0.911 122 F CB 2.517 41.571 39.000 0.090 0.000 1.190 122 F HN 0.617 nan 8.300 nan 0.000 0.448 123 A N 2.063 125.024 122.820 0.235 0.000 2.279 123 A HA 0.627 4.948 4.320 0.002 0.000 0.306 123 A C 0.083 177.757 177.584 0.149 0.000 1.300 123 A CA -0.270 51.867 52.037 0.166 0.000 0.925 123 A CB -0.340 18.729 19.000 0.115 0.000 1.152 123 A HN 0.771 nan 8.150 nan 0.000 0.544 124 T N -1.192 113.446 114.554 0.141 0.000 2.949 124 T HA 0.594 4.945 4.350 0.002 0.000 0.287 124 T C -0.344 174.358 174.700 0.005 0.000 1.034 124 T CA -0.501 61.629 62.100 0.050 0.000 1.018 124 T CB 1.901 70.862 68.868 0.155 0.000 1.135 124 T HN 0.339 nan 8.240 nan 0.000 0.532 125 D N -0.073 120.227 120.400 -0.167 0.000 2.819 125 D HA 0.192 4.833 4.640 0.002 0.000 0.326 125 D C -1.054 175.187 176.300 -0.099 0.000 1.408 125 D CA -0.401 53.547 54.000 -0.087 0.000 0.811 125 D CB -0.017 40.726 40.800 -0.094 0.000 1.148 125 D HN 0.536 nan 8.370 nan 0.000 0.457 126 Y N 1.012 121.409 120.300 0.163 0.000 2.377 126 Y HA 0.235 4.786 4.550 0.002 0.000 0.330 126 Y C 1.233 177.272 175.900 0.231 0.000 1.108 126 Y CA -0.369 57.834 58.100 0.172 0.000 1.308 126 Y CB 0.715 39.348 38.460 0.288 0.000 1.216 126 Y HN -0.316 nan 8.280 nan 0.000 0.518 127 R N 3.553 124.187 120.500 0.224 0.000 2.297 127 R HA 0.247 4.588 4.340 0.002 0.000 0.308 127 R C -1.301 175.002 176.300 0.005 0.000 1.029 127 R CA -0.571 55.633 56.100 0.173 0.000 0.929 127 R CB 0.291 30.639 30.300 0.080 0.000 1.046 127 R HN 0.657 nan 8.270 nan 0.000 0.461 128 F N 0.759 120.820 119.950 0.185 0.000 2.577 128 F HA 0.273 4.801 4.527 0.002 0.000 0.342 128 F C 0.334 176.269 175.800 0.225 0.000 1.479 128 F CA -0.558 57.546 58.000 0.173 0.000 1.110 128 F CB 0.592 39.692 39.000 0.167 0.000 1.306 128 F HN 0.755 nan 8.300 nan 0.000 0.554 129 A N 0.468 123.435 122.820 0.245 0.000 2.183 129 A HA 0.159 4.480 4.320 0.002 0.000 0.278 129 A C 1.560 179.286 177.584 0.237 0.000 1.404 129 A CA 1.273 53.431 52.037 0.202 0.000 0.737 129 A CB -1.603 17.505 19.000 0.180 0.000 1.172 129 A HN 1.856 nan 8.150 nan 0.000 0.338 130 G N -1.389 107.509 108.800 0.164 0.000 2.420 130 G HA2 -0.326 3.635 3.960 0.002 0.000 0.221 130 G HA3 -0.326 3.635 3.960 0.002 0.000 0.221 130 G C 0.243 175.156 174.900 0.022 0.000 1.117 130 G CA 0.477 45.607 45.100 0.050 0.000 0.657 130 G HN 1.582 nan 8.290 nan 0.000 0.512 131 W N 1.603 122.997 121.300 0.156 0.000 2.237 131 W HA 0.634 5.295 4.660 0.001 0.000 0.335 131 W C 0.248 176.900 176.519 0.220 0.000 1.230 131 W CA 0.534 57.976 57.345 0.160 0.000 1.253 131 W CB 1.225 30.758 29.460 0.122 0.000 1.129 131 W HN 0.086 nan 8.180 nan 0.000 0.590 132 T N 3.709 118.527 114.554 0.440 0.000 2.906 132 T HA 0.197 4.548 4.350 0.002 0.000 0.302 132 T C -1.024 173.866 174.700 0.317 0.000 1.002 132 T CA -0.741 61.576 62.100 0.362 0.000 0.988 132 T CB 0.683 69.688 68.868 0.227 0.000 0.972 132 T HN 0.177 nan 8.240 nan 0.000 0.447 133 L N 4.270 125.708 121.223 0.359 0.000 2.536 133 L HA 0.327 4.668 4.340 0.002 0.000 0.282 133 L C 1.291 178.307 176.870 0.242 0.000 1.147 133 L CA 0.313 55.295 54.840 0.236 0.000 0.936 133 L CB -0.001 42.241 42.059 0.306 0.000 1.279 133 L HN 0.450 nan 8.230 nan 0.000 0.461 134 R N 1.086 121.690 120.500 0.174 0.000 2.140 134 R HA 0.169 4.510 4.340 0.002 0.000 0.213 134 R C -0.304 176.084 176.300 0.146 0.000 1.059 134 R CA 0.667 56.857 56.100 0.149 0.000 1.000 134 R CB 0.235 30.611 30.300 0.128 0.000 0.910 134 R HN 0.597 nan 8.270 nan 0.000 0.455 135 D N -1.033 119.447 120.400 0.133 0.000 2.498 135 D HA 0.322 4.963 4.640 0.002 0.000 0.247 135 D C -1.342 175.045 176.300 0.145 0.000 1.070 135 D CA -0.344 53.738 54.000 0.137 0.000 0.842 135 D CB 2.566 43.421 40.800 0.092 0.000 1.361 135 D HN -0.297 nan 8.370 nan 0.000 0.484 136 V N 2.231 122.264 119.914 0.197 0.000 2.439 136 V HA 0.262 4.383 4.120 0.002 0.000 0.277 136 V C -0.283 175.974 176.094 0.272 0.000 1.008 136 V CA -0.704 61.708 62.300 0.187 0.000 0.846 136 V CB 1.483 33.394 31.823 0.146 0.000 1.031 136 V HN 0.450 nan 8.190 nan 0.000 0.441 137 E N 4.850 125.164 120.200 0.190 0.000 2.212 137 E HA 0.779 5.130 4.350 0.002 0.000 0.268 137 E C -1.277 175.376 176.600 0.088 0.000 0.902 137 E CA -0.861 55.644 56.400 0.175 0.000 0.779 137 E CB 2.271 32.002 29.700 0.052 0.000 1.172 137 E HN 0.608 nan 8.360 nan 0.000 0.409 138 M N 3.679 123.317 119.600 0.063 0.000 2.224 138 M HA 0.562 5.043 4.480 0.002 0.000 0.281 138 M C -1.166 175.039 176.300 -0.159 0.000 1.025 138 M CA -0.298 54.927 55.300 -0.125 0.000 0.954 138 M CB 1.848 34.452 32.600 0.006 0.000 1.639 138 M HN 0.712 nan 8.290 nan 0.000 0.461 139 G N 2.038 110.498 108.800 -0.567 0.000 2.554 139 G HA2 0.375 4.336 3.960 0.002 0.000 0.306 139 G HA3 0.375 4.336 3.960 0.002 0.000 0.306 139 G C -2.740 172.100 174.900 -0.100 0.000 1.320 139 G CA -0.539 44.453 45.100 -0.181 0.000 0.800 139 G HN 0.571 nan 8.290 nan 0.000 0.481 140 Y N 1.412 121.771 120.300 0.098 0.000 2.334 140 Y HA 0.656 5.207 4.550 0.002 0.000 0.328 140 Y C 0.028 176.119 175.900 0.318 0.000 1.130 140 Y CA -0.732 57.473 58.100 0.175 0.000 1.163 140 Y CB 1.534 40.056 38.460 0.104 0.000 1.207 140 Y HN 0.516 nan 8.280 nan 0.000 0.471 141 N N 3.716 122.286 118.700 -0.218 0.000 2.371 141 N HA 0.137 4.878 4.740 0.002 0.000 0.291 141 N C -2.256 173.055 175.510 -0.332 0.000 1.053 141 N CA -0.467 52.494 53.050 -0.150 0.000 0.870 141 N CB 1.010 39.356 38.487 -0.236 0.000 1.503 141 N HN 0.867 nan 8.380 nan 0.000 0.485 142 H N 1.515 120.491 119.070 -0.156 0.000 2.505 142 H HA 0.466 5.023 4.556 0.002 0.000 0.338 142 H C -1.625 173.681 175.328 -0.037 0.000 1.057 142 H CA -0.351 55.645 56.048 -0.086 0.000 1.202 142 H CB 1.103 30.926 29.762 0.103 0.000 1.466 142 H HN 0.457 nan 8.280 nan 0.000 0.499 143 D N 3.164 123.215 120.400 -0.582 0.000 2.542 143 D HA 0.335 4.976 4.640 0.002 0.000 0.252 143 D C -1.315 174.834 176.300 -0.252 0.000 1.222 143 D CA -0.317 53.492 54.000 -0.318 0.000 0.895 143 D CB 1.014 41.759 40.800 -0.092 0.000 1.207 143 D HN 0.596 nan 8.370 nan 0.000 0.558 144 S N 2.226 117.801 115.700 -0.208 0.000 2.588 144 S HA 0.455 4.926 4.470 0.002 0.000 0.275 144 S C 0.291 174.995 174.600 0.175 0.000 1.130 144 S CA -0.925 57.275 58.200 -0.000 0.000 0.855 144 S CB 1.339 64.575 63.200 0.061 0.000 1.116 144 S HN 0.318 nan 8.310 nan 0.000 0.472 145 N N 0.284 119.087 118.700 0.172 0.000 2.270 145 N HA 0.215 4.956 4.740 0.002 0.000 0.198 145 N C 1.150 176.902 175.510 0.403 0.000 1.117 145 N CA 0.315 53.488 53.050 0.205 0.000 0.845 145 N CB -0.484 38.066 38.487 0.105 0.000 0.980 145 N HN 1.592 nan 8.380 nan 0.000 0.486 146 G N 0.657 109.679 108.800 0.370 0.000 2.283 146 G HA2 -0.304 3.657 3.960 0.002 0.000 0.280 146 G HA3 -0.304 3.657 3.960 0.002 0.000 0.280 146 G C -0.442 174.564 174.900 0.176 0.000 1.029 146 G CA 0.019 45.258 45.100 0.232 0.000 0.840 146 G HN 0.342 nan 8.290 nan 0.000 0.505 147 R N 0.008 120.606 120.500 0.164 0.000 2.589 147 R HA 0.583 4.924 4.340 0.002 0.000 0.293 147 R C 0.500 176.863 176.300 0.105 0.000 0.963 147 R CA -0.051 56.135 56.100 0.142 0.000 0.905 147 R CB 1.611 32.015 30.300 0.174 0.000 1.144 147 R HN 0.543 nan 8.270 nan 0.000 0.459 148 S N 1.300 117.056 115.700 0.093 0.000 2.513 148 S HA 0.129 4.600 4.470 0.002 0.000 0.276 148 S C 0.189 174.832 174.600 0.072 0.000 1.254 148 S CA -0.983 57.259 58.200 0.070 0.000 1.053 148 S CB 0.742 63.975 63.200 0.056 0.000 0.958 148 S HN 0.504 nan 8.310 nan 0.000 0.491 149 D N 3.436 123.867 120.400 0.051 0.000 2.405 149 D HA -0.046 4.595 4.640 0.002 0.000 0.232 149 D C -1.203 175.118 176.300 0.036 0.000 1.240 149 D CA -0.738 53.283 54.000 0.036 0.000 0.881 149 D CB -0.173 40.640 40.800 0.022 0.000 1.222 149 D HN 0.424 nan 8.370 nan 0.000 0.482 150 P HA -0.138 nan 4.420 nan 0.000 0.220 150 P C 1.092 178.378 177.300 -0.024 0.000 1.148 150 P CA 1.298 64.389 63.100 -0.014 0.000 0.803 150 P CB -0.228 31.448 31.700 -0.040 0.000 0.782 151 T N -3.349 111.199 114.554 -0.010 0.000 3.361 151 T HA 0.073 4.424 4.350 0.002 0.000 0.251 151 T C 0.847 175.566 174.700 0.032 0.000 1.131 151 T CA -0.284 61.804 62.100 -0.020 0.000 1.001 151 T CB -0.927 67.945 68.868 0.007 0.000 1.003 151 T HN -0.014 nan 8.240 nan 0.000 0.558 152 S N 1.229 116.948 115.700 0.032 0.000 2.481 152 S HA 0.494 4.965 4.470 0.002 0.000 0.276 152 S C -0.199 174.405 174.600 0.008 0.000 1.247 152 S CA -0.786 57.438 58.200 0.040 0.000 1.053 152 S CB 0.180 63.405 63.200 0.042 0.000 0.925 152 S HN 0.596 nan 8.310 nan 0.000 0.491 153 R N 2.278 122.780 120.500 0.003 0.000 2.538 153 R HA 0.590 4.931 4.340 0.002 0.000 0.292 153 R C -1.466 174.808 176.300 -0.043 0.000 1.008 153 R CA -0.208 55.853 56.100 -0.066 0.000 0.896 153 R CB 1.844 32.088 30.300 -0.093 0.000 1.187 153 R HN 0.801 nan 8.270 nan 0.000 0.440 154 S N 2.555 118.218 115.700 -0.061 0.000 2.565 154 S HA 0.733 5.204 4.470 0.002 0.000 0.274 154 S C -1.838 172.842 174.600 0.133 0.000 1.144 154 S CA -1.065 57.162 58.200 0.045 0.000 0.849 154 S CB 1.140 64.406 63.200 0.110 0.000 1.103 154 S HN 0.636 nan 8.310 nan 0.000 0.455 155 W N 1.016 122.224 121.300 -0.153 0.000 3.248 155 W HA 0.690 5.351 4.660 0.002 0.000 0.311 155 W C -2.130 174.319 176.519 -0.117 0.000 1.258 155 W CA -1.053 56.212 57.345 -0.133 0.000 1.191 155 W CB -0.032 29.304 29.460 -0.206 0.000 1.389 155 W HN 0.647 nan 8.180 nan 0.000 0.561 156 N N 2.121 120.797 118.700 -0.041 0.000 2.319 156 N HA 0.659 5.400 4.740 0.002 0.000 0.305 156 N C -0.922 174.329 175.510 -0.432 0.000 1.103 156 N CA -0.704 52.192 53.050 -0.257 0.000 0.815 156 N CB 2.346 40.825 38.487 -0.014 0.000 1.288 156 N HN 0.387 nan 8.380 nan 0.000 0.493 157 R N 0.627 120.747 120.500 -0.633 0.000 2.651 157 R HA 0.445 4.786 4.340 0.002 0.000 0.278 157 R C -1.278 174.880 176.300 -0.236 0.000 1.010 157 R CA -0.879 54.966 56.100 -0.425 0.000 0.896 157 R CB 1.931 31.822 30.300 -0.682 0.000 1.211 157 R HN 0.240 nan 8.270 nan 0.000 0.456 158 L N 4.498 125.762 121.223 0.068 0.000 2.283 158 L HA 0.382 4.723 4.340 0.002 0.000 0.281 158 L C -1.132 175.893 176.870 0.259 0.000 1.033 158 L CA -0.413 54.525 54.840 0.164 0.000 0.848 158 L CB 0.329 42.507 42.059 0.197 0.000 1.226 158 L HN 0.532 nan 8.230 nan 0.000 0.429 159 Y N 1.266 121.658 120.300 0.154 0.000 2.675 159 Y HA 0.912 5.463 4.550 0.002 0.000 0.328 159 Y C -0.563 175.443 175.900 0.176 0.000 1.092 159 Y CA -1.306 56.926 58.100 0.219 0.000 1.190 159 Y CB 1.310 39.905 38.460 0.225 0.000 1.350 159 Y HN 0.308 nan 8.280 nan 0.000 0.525 160 T N 2.040 116.763 114.554 0.282 0.000 3.031 160 T HA 0.352 4.703 4.350 0.002 0.000 0.305 160 T C -1.217 173.674 174.700 0.318 0.000 0.985 160 T CA -0.698 61.499 62.100 0.162 0.000 1.008 160 T CB 0.827 69.751 68.868 0.092 0.000 1.005 160 T HN 0.694 nan 8.240 nan 0.000 0.444 161 R N 3.958 124.652 120.500 0.323 0.000 2.207 161 R HA 0.596 4.937 4.340 0.002 0.000 0.334 161 R C -1.081 175.295 176.300 0.127 0.000 1.013 161 R CA -0.564 55.688 56.100 0.252 0.000 0.858 161 R CB 0.364 30.825 30.300 0.270 0.000 1.094 161 R HN 0.548 nan 8.270 nan 0.000 0.457 162 L N 5.254 126.520 121.223 0.073 0.000 2.313 162 L HA 0.525 4.866 4.340 0.002 0.000 0.283 162 L C -0.299 176.566 176.870 -0.008 0.000 1.013 162 L CA -0.610 54.239 54.840 0.015 0.000 0.816 162 L CB 1.881 43.911 42.059 -0.048 0.000 1.236 162 L HN 0.512 nan 8.230 nan 0.000 0.419 163 M N 3.732 123.335 119.600 0.006 0.000 2.263 163 M HA 0.717 5.198 4.480 0.002 0.000 0.295 163 M C -1.586 174.735 176.300 0.035 0.000 1.028 163 M CA -0.323 54.982 55.300 0.008 0.000 0.921 163 M CB 1.877 34.488 32.600 0.018 0.000 1.601 163 M HN 0.661 nan 8.290 nan 0.000 0.440 164 A N 4.543 127.394 122.820 0.051 0.000 2.401 164 A HA 0.866 5.187 4.320 0.002 0.000 0.310 164 A C -1.213 176.617 177.584 0.411 0.000 1.075 164 A CA -0.573 51.574 52.037 0.183 0.000 0.746 164 A CB 1.689 20.725 19.000 0.060 0.000 1.277 164 A HN 0.834 nan 8.150 nan 0.000 0.425 165 E N 0.735 121.180 120.200 0.408 0.000 2.293 165 E HA 0.405 4.756 4.350 0.002 0.000 0.270 165 E C -1.506 175.098 176.600 0.008 0.000 0.879 165 E CA -0.879 55.675 56.400 0.256 0.000 0.756 165 E CB 2.193 31.981 29.700 0.147 0.000 1.208 165 E HN 0.485 nan 8.360 nan 0.000 0.428 166 N N 1.579 120.033 118.700 -0.410 0.000 2.640 166 N HA 0.247 4.988 4.740 0.002 0.000 0.262 166 N C 0.149 175.519 175.510 -0.234 0.000 1.174 166 N CA 0.795 53.468 53.050 -0.628 0.000 0.791 166 N CB 0.921 38.327 38.487 -1.801 0.000 1.279 166 N HN 0.817 nan 8.380 nan 0.000 0.535 167 G N 3.555 112.303 108.800 -0.087 0.000 2.601 167 G HA2 -0.382 3.579 3.960 0.002 0.000 0.306 167 G HA3 -0.382 3.579 3.960 0.002 0.000 0.306 167 G C 0.604 175.505 174.900 0.003 0.000 1.172 167 G CA 0.485 45.569 45.100 -0.025 0.000 0.966 167 G HN 0.624 nan 8.290 nan 0.000 0.542 168 N N 0.358 119.021 118.700 -0.062 0.000 2.322 168 N HA 0.239 4.980 4.740 0.002 0.000 0.194 168 N C -0.083 175.331 175.510 -0.160 0.000 1.126 168 N CA -0.144 52.768 53.050 -0.230 0.000 0.845 168 N CB 0.223 38.313 38.487 -0.662 0.000 0.976 168 N HN 0.450 nan 8.380 nan 0.000 0.475 169 W N 1.280 122.628 121.300 0.079 0.000 2.512 169 W HA 0.571 5.232 4.660 0.002 0.000 0.335 169 W C -0.401 176.122 176.519 0.006 0.000 1.088 169 W CA -0.705 56.714 57.345 0.124 0.000 1.236 169 W CB 1.194 30.670 29.460 0.027 0.000 1.307 169 W HN -0.198 nan 8.180 nan 0.000 0.567 170 L N 3.393 124.783 121.223 0.279 0.000 2.438 170 L HA 0.761 5.102 4.340 0.002 0.000 0.270 170 L C -1.615 175.386 176.870 0.219 0.000 0.972 170 L CA -0.760 54.080 54.840 -0.001 0.000 0.831 170 L CB 1.477 43.023 42.059 -0.855 0.000 1.273 170 L HN 0.198 nan 8.230 nan 0.000 0.405 171 V N 4.290 124.345 119.914 0.235 0.000 2.577 171 V HA 0.494 4.615 4.120 0.002 0.000 0.303 171 V C -0.823 175.261 176.094 -0.016 0.000 1.042 171 V CA -0.500 61.840 62.300 0.066 0.000 0.872 171 V CB 1.935 33.666 31.823 -0.154 0.000 0.998 171 V HN 0.788 nan 8.190 nan 0.000 0.423 172 E N 3.450 123.646 120.200 -0.006 0.000 2.241 172 E HA 0.608 4.959 4.350 0.002 0.000 0.263 172 E C -1.930 174.684 176.600 0.024 0.000 0.882 172 E CA -0.439 55.959 56.400 -0.003 0.000 0.769 172 E CB 2.515 32.220 29.700 0.009 0.000 1.185 172 E HN 0.491 nan 8.360 nan 0.000 0.415 173 V N 4.950 124.866 119.914 0.002 0.000 2.435 173 V HA 0.438 4.559 4.120 0.002 0.000 0.290 173 V C -0.735 175.421 176.094 0.103 0.000 1.030 173 V CA -0.414 61.908 62.300 0.036 0.000 0.881 173 V CB 1.477 33.254 31.823 -0.077 0.000 0.983 173 V HN 0.703 nan 8.190 nan 0.000 0.445 174 K N 8.562 129.079 120.400 0.195 0.000 2.682 174 K HA 0.478 4.799 4.320 0.002 0.000 0.189 174 K C -2.667 174.118 176.600 0.310 0.000 1.062 174 K CA -1.885 54.569 56.287 0.279 0.000 0.997 174 K CB 1.233 33.921 32.500 0.313 0.000 1.405 174 K HN 0.537 nan 8.250 nan 0.000 0.588 175 P HA 0.081 nan 4.420 nan 0.000 0.272 175 P C -1.061 176.424 177.300 0.309 0.000 1.223 175 P CA -0.066 63.108 63.100 0.123 0.000 0.784 175 P CB 0.338 32.085 31.700 0.079 0.000 0.923 176 W N 1.762 123.235 121.300 0.287 0.000 3.042 176 W HA 0.663 5.324 4.660 0.002 0.000 0.342 176 W C -2.535 174.158 176.519 0.291 0.000 1.240 176 W CA -1.255 56.242 57.345 0.253 0.000 1.166 176 W CB 0.431 29.970 29.460 0.132 0.000 1.469 176 W HN 0.264 nan 8.180 nan 0.000 0.579 177 Y N 1.744 122.342 120.300 0.497 0.000 2.331 177 Y HA 0.537 5.088 4.550 0.002 0.000 0.326 177 Y C -0.521 175.539 175.900 0.267 0.000 1.020 177 Y CA -1.450 56.871 58.100 0.369 0.000 1.136 177 Y CB 1.729 40.330 38.460 0.235 0.000 1.157 177 Y HN 0.460 nan 8.280 nan 0.000 0.444 178 V N 7.005 127.055 119.914 0.227 0.000 2.529 178 V HA 0.276 4.397 4.120 0.002 0.000 0.292 178 V C -0.009 176.241 176.094 0.261 0.000 1.028 178 V CA -0.094 62.306 62.300 0.167 0.000 1.074 178 V CB 0.046 31.970 31.823 0.169 0.000 0.958 178 V HN 0.557 nan 8.190 nan 0.000 0.481 179 V N 2.285 122.319 119.914 0.201 0.000 2.769 179 V HA 1.103 5.224 4.120 0.002 0.000 0.312 179 V C 0.407 176.618 176.094 0.196 0.000 1.061 179 V CA 0.085 62.530 62.300 0.241 0.000 0.931 179 V CB 0.865 32.861 31.823 0.289 0.000 1.010 179 V HN 1.612 nan 8.190 nan 0.000 0.433 180 G N 2.206 111.118 108.800 0.188 0.000 2.681 180 G HA2 -0.235 3.726 3.960 0.002 0.000 0.220 180 G HA3 -0.235 3.726 3.960 0.002 0.000 0.220 180 G C -0.191 174.791 174.900 0.135 0.000 1.353 180 G CA 0.130 45.326 45.100 0.160 0.000 0.872 180 G HN 1.391 nan 8.290 nan 0.000 0.557 181 N N 0.138 118.911 118.700 0.121 0.000 2.479 181 N HA 0.362 5.103 4.740 0.002 0.000 0.257 181 N C 1.140 176.713 175.510 0.105 0.000 1.232 181 N CA 1.120 54.230 53.050 0.100 0.000 0.920 181 N CB 0.440 38.979 38.487 0.086 0.000 1.105 181 N HN 1.246 nan 8.380 nan 0.000 0.444 182 T N -1.673 112.927 114.554 0.076 0.000 3.488 182 T HA 0.029 4.380 4.350 0.002 0.000 0.312 182 T C 0.484 175.189 174.700 0.008 0.000 0.931 182 T CA -0.347 61.782 62.100 0.049 0.000 0.982 182 T CB -0.270 68.630 68.868 0.054 0.000 1.198 182 T HN 0.561 nan 8.240 nan 0.000 0.545 183 D N 1.436 121.850 120.400 0.023 0.000 2.311 183 D HA -0.150 4.491 4.640 0.002 0.000 0.212 183 D C 1.199 177.498 176.300 -0.001 0.000 0.972 183 D CA 0.821 54.830 54.000 0.015 0.000 0.887 183 D CB -0.392 40.423 40.800 0.025 0.000 0.915 183 D HN 0.288 nan 8.370 nan 0.000 0.497 184 D N 0.371 120.763 120.400 -0.014 0.000 2.312 184 D HA -0.048 4.593 4.640 0.002 0.000 0.211 184 D C 0.105 176.360 176.300 -0.075 0.000 0.964 184 D CA 0.690 54.672 54.000 -0.031 0.000 0.877 184 D CB -0.064 40.719 40.800 -0.028 0.000 0.924 184 D HN 0.581 nan 8.370 nan 0.000 0.515 185 N N -1.036 117.588 118.700 -0.126 0.000 2.926 185 N HA 0.033 4.774 4.740 0.002 0.000 0.201 185 N C -2.529 172.881 175.510 -0.167 0.000 1.419 185 N CA -0.681 52.236 53.050 -0.221 0.000 0.838 185 N CB 1.291 39.319 38.487 -0.763 0.000 1.534 185 N HN -0.108 nan 8.380 nan 0.000 0.569 186 P HA -0.188 nan 4.420 nan 0.000 0.216 186 P C 0.419 177.722 177.300 0.005 0.000 1.153 186 P CA 1.630 64.727 63.100 -0.004 0.000 0.858 186 P CB 0.028 31.740 31.700 0.021 0.000 0.789 187 D N -0.695 119.739 120.400 0.057 0.000 2.538 187 D HA 0.011 4.652 4.640 0.002 0.000 0.234 187 D C 1.627 178.027 176.300 0.166 0.000 1.191 187 D CA -0.551 53.503 54.000 0.089 0.000 0.828 187 D CB -1.235 39.636 40.800 0.119 0.000 0.981 187 D HN 0.210 nan 8.370 nan 0.000 0.490 188 I N 0.069 120.605 120.570 -0.055 0.000 2.361 188 I HA -0.246 3.925 4.170 0.002 0.000 0.251 188 I C 1.366 177.385 176.117 -0.163 0.000 1.133 188 I CA 1.098 62.221 61.300 -0.296 0.000 1.413 188 I CB 0.103 37.579 38.000 -0.873 0.000 1.073 188 I HN -0.050 nan 8.210 nan 0.000 0.424 189 T N 0.616 115.108 114.554 -0.103 0.000 2.995 189 T HA -0.146 4.205 4.350 0.002 0.000 0.269 189 T C 1.874 176.462 174.700 -0.186 0.000 1.091 189 T CA 0.704 62.733 62.100 -0.118 0.000 1.128 189 T CB -0.136 68.646 68.868 -0.142 0.000 0.891 189 T HN 0.263 nan 8.240 nan 0.000 0.492 190 K N -0.023 120.266 120.400 -0.185 0.000 2.362 190 K HA -0.053 4.268 4.320 0.002 0.000 0.200 190 K C 0.892 177.123 176.600 -0.616 0.000 1.046 190 K CA 1.133 57.187 56.287 -0.388 0.000 0.952 190 K CB 0.030 32.218 32.500 -0.519 0.000 0.753 190 K HN 0.485 nan 8.250 nan 0.000 0.466 191 Y N -1.926 118.256 120.300 -0.197 0.000 2.589 191 Y HA 0.119 4.670 4.550 0.002 0.000 0.271 191 Y C 2.014 177.874 175.900 -0.066 0.000 1.107 191 Y CA -0.183 57.789 58.100 -0.212 0.000 1.273 191 Y CB 0.209 38.519 38.460 -0.249 0.000 1.266 191 Y HN -0.135 nan 8.280 nan 0.000 0.504 192 M N -0.373 119.285 119.600 0.098 0.000 2.357 192 M HA 0.300 4.781 4.480 0.002 0.000 0.266 192 M C 1.320 177.737 176.300 0.196 0.000 1.095 192 M CA 1.331 56.745 55.300 0.189 0.000 1.156 192 M CB -1.039 31.644 32.600 0.140 0.000 1.365 192 M HN 0.376 nan 8.290 nan 0.000 0.447 193 G N -0.237 108.545 108.800 -0.031 0.000 2.508 193 G HA2 -0.264 3.697 3.960 0.002 0.000 0.220 193 G HA3 -0.264 3.697 3.960 0.002 0.000 0.220 193 G C -0.402 174.205 174.900 -0.487 0.000 1.287 193 G CA -0.170 44.765 45.100 -0.274 0.000 0.916 193 G HN 0.387 nan 8.290 nan 0.000 0.574 194 Y N 0.163 120.266 120.300 -0.328 0.000 2.527 194 Y HA 0.536 5.087 4.550 0.002 0.000 0.247 194 Y C 0.588 175.778 175.900 -1.183 0.000 1.138 194 Y CA 0.365 58.094 58.100 -0.617 0.000 1.228 194 Y CB 0.514 38.878 38.460 -0.159 0.000 1.252 194 Y HN 0.916 nan 8.280 nan 0.000 0.531 195 Y N -1.995 117.571 120.300 -1.224 0.000 2.713 195 Y HA 0.554 5.105 4.550 0.002 0.000 0.335 195 Y C -1.502 174.100 175.900 -0.497 0.000 1.222 195 Y CA -1.869 55.666 58.100 -0.941 0.000 1.061 195 Y CB 1.231 39.519 38.460 -0.286 0.000 1.314 195 Y HN -0.189 nan 8.280 nan 0.000 0.453 196 Q N 2.839 122.735 119.800 0.161 0.000 2.337 196 Q HA 0.473 4.814 4.340 0.002 0.000 0.260 196 Q C -2.206 174.005 176.000 0.351 0.000 0.982 196 Q CA -0.899 55.087 55.803 0.304 0.000 0.734 196 Q CB 1.880 30.911 28.738 0.488 0.000 1.272 196 Q HN 0.853 nan 8.270 nan 0.000 0.461 197 L N 3.428 124.874 121.223 0.371 0.000 2.395 197 L HA 0.502 4.843 4.340 0.002 0.000 0.269 197 L C -1.141 175.843 176.870 0.190 0.000 1.133 197 L CA 0.537 55.543 54.840 0.277 0.000 0.812 197 L CB 1.034 43.279 42.059 0.311 0.000 1.125 197 L HN 0.614 nan 8.230 nan 0.000 0.452 198 K N 4.852 125.335 120.400 0.138 0.000 2.581 198 K HA 0.566 4.887 4.320 0.002 0.000 0.249 198 K C -1.845 174.823 176.600 0.114 0.000 0.966 198 K CA -0.387 55.974 56.287 0.124 0.000 0.811 198 K CB 1.027 33.589 32.500 0.104 0.000 1.223 198 K HN 0.632 nan 8.250 nan 0.000 0.438 199 I N 2.757 123.417 120.570 0.151 0.000 2.436 199 I HA 0.470 4.641 4.170 0.002 0.000 0.289 199 I C 0.078 176.337 176.117 0.236 0.000 1.010 199 I CA -0.899 60.532 61.300 0.220 0.000 1.098 199 I CB 2.243 40.413 38.000 0.283 0.000 1.266 199 I HN 0.688 nan 8.210 nan 0.000 0.434 200 G N 4.590 113.514 108.800 0.207 0.000 2.513 200 G HA2 0.575 4.536 3.960 0.002 0.000 0.317 200 G HA3 0.575 4.536 3.960 0.002 0.000 0.317 200 G C -2.142 172.953 174.900 0.326 0.000 1.277 200 G CA -0.451 44.769 45.100 0.201 0.000 0.955 200 G HN 0.475 nan 8.290 nan 0.000 0.484 201 Y N 1.956 122.367 120.300 0.184 0.000 2.361 201 Y HA 0.457 5.008 4.550 0.002 0.000 0.337 201 Y C -0.609 175.278 175.900 -0.022 0.000 0.965 201 Y CA -1.009 57.029 58.100 -0.103 0.000 1.091 201 Y CB 1.680 39.797 38.460 -0.572 0.000 1.182 201 Y HN 0.521 nan 8.280 nan 0.000 0.450 202 H N 7.419 126.010 119.070 -0.799 0.000 2.690 202 H HA 0.254 4.811 4.556 0.002 0.000 0.289 202 H C -1.121 173.742 175.328 -0.774 0.000 1.089 202 H CA -0.171 55.441 56.048 -0.727 0.000 1.299 202 H CB 1.330 30.618 29.762 -0.789 0.000 1.405 202 H HN 0.714 nan 8.280 nan 0.000 0.463 203 L N 5.307 126.395 121.223 -0.225 0.000 2.556 203 L HA 0.283 4.625 4.340 0.002 0.000 0.245 203 L C 0.939 177.826 176.870 0.030 0.000 1.174 203 L CA 0.717 55.542 54.840 -0.025 0.000 1.117 203 L CB -0.329 41.827 42.059 0.163 0.000 1.409 203 L HN 0.965 nan 8.230 nan 0.000 0.411 204 G N 2.179 110.969 108.800 -0.017 0.000 2.523 204 G HA2 -0.328 3.633 3.960 0.002 0.000 0.271 204 G HA3 -0.328 3.633 3.960 0.002 0.000 0.271 204 G C 0.583 175.502 174.900 0.032 0.000 1.146 204 G CA 0.300 45.397 45.100 -0.005 0.000 0.961 204 G HN 0.396 nan 8.290 nan 0.000 0.549 205 D N 1.940 122.351 120.400 0.019 0.000 2.348 205 D HA 0.393 5.034 4.640 0.002 0.000 0.211 205 D C 1.499 177.709 176.300 -0.149 0.000 0.998 205 D CA 1.024 54.952 54.000 -0.121 0.000 0.873 205 D CB -0.017 40.556 40.800 -0.379 0.000 0.925 205 D HN 0.819 nan 8.370 nan 0.000 0.524 206 A N 0.846 123.716 122.820 0.083 0.000 2.409 206 A HA 0.393 4.714 4.320 0.002 0.000 0.262 206 A C -0.017 177.517 177.584 -0.084 0.000 1.113 206 A CA -0.187 51.938 52.037 0.146 0.000 0.790 206 A CB 0.833 20.003 19.000 0.282 0.000 1.046 206 A HN -0.049 nan 8.150 nan 0.000 0.496 207 V N 4.304 124.140 119.914 -0.131 0.000 2.376 207 V HA 0.291 4.412 4.120 0.002 0.000 0.287 207 V C -0.422 175.672 176.094 -0.001 0.000 1.015 207 V CA -0.418 61.740 62.300 -0.237 0.000 0.834 207 V CB 1.061 32.645 31.823 -0.398 0.000 1.001 207 V HN 0.816 nan 8.190 nan 0.000 0.428 208 L N 5.868 127.134 121.223 0.072 0.000 2.312 208 L HA 0.790 5.131 4.340 0.002 0.000 0.281 208 L C 0.333 177.308 176.870 0.176 0.000 1.070 208 L CA 0.820 55.742 54.840 0.138 0.000 0.805 208 L CB 1.631 43.783 42.059 0.156 0.000 1.174 208 L HN 0.847 nan 8.230 nan 0.000 0.434 209 S N 3.383 119.186 115.700 0.172 0.000 2.595 209 S HA 0.988 5.459 4.470 0.002 0.000 0.281 209 S C -0.954 173.744 174.600 0.164 0.000 1.117 209 S CA -0.392 57.917 58.200 0.182 0.000 0.873 209 S CB 1.767 65.069 63.200 0.170 0.000 1.108 209 S HN 1.039 nan 8.310 nan 0.000 0.477 210 A N 1.094 124.012 122.820 0.163 0.000 2.427 210 A HA 0.823 5.144 4.320 0.002 0.000 0.298 210 A C -0.935 176.732 177.584 0.138 0.000 1.036 210 A CA -0.722 51.397 52.037 0.136 0.000 0.701 210 A CB 1.547 20.627 19.000 0.133 0.000 1.250 210 A HN 0.881 nan 8.150 nan 0.000 0.412 211 K N 2.300 122.779 120.400 0.131 0.000 2.601 211 K HA 0.617 4.938 4.320 0.002 0.000 0.249 211 K C -0.422 176.263 176.600 0.141 0.000 0.966 211 K CA -0.129 56.252 56.287 0.155 0.000 0.827 211 K CB 1.717 34.332 32.500 0.190 0.000 1.178 211 K HN 1.199 nan 8.250 nan 0.000 0.437 212 G N 2.222 111.106 108.800 0.141 0.000 2.708 212 G HA2 0.441 4.402 3.960 0.002 0.000 0.289 212 G HA3 0.441 4.402 3.960 0.002 0.000 0.289 212 G C -1.859 173.114 174.900 0.122 0.000 1.416 212 G CA -0.577 44.591 45.100 0.113 0.000 0.829 212 G HN 0.475 nan 8.290 nan 0.000 0.480 213 Q N -0.744 119.112 119.800 0.093 0.000 2.421 213 Q HA 0.665 5.006 4.340 0.002 0.000 0.280 213 Q C -2.295 173.694 176.000 -0.018 0.000 1.085 213 Q CA -1.208 54.593 55.803 -0.003 0.000 0.807 213 Q CB 2.834 31.686 28.738 0.190 0.000 1.405 213 Q HN 0.734 nan 8.270 nan 0.000 0.419 214 Y N 1.259 121.306 120.300 -0.422 0.000 2.436 214 Y HA 0.337 4.888 4.550 0.002 0.000 0.327 214 Y C -1.688 173.925 175.900 -0.477 0.000 1.138 214 Y CA -0.830 56.996 58.100 -0.456 0.000 1.042 214 Y CB 1.967 40.023 38.460 -0.672 0.000 1.302 214 Y HN 0.798 nan 8.280 nan 0.000 0.439 215 N N 4.993 123.173 118.700 -0.867 0.000 2.558 215 N HA 0.094 4.835 4.740 0.002 0.000 0.233 215 N C -0.104 174.950 175.510 -0.759 0.000 1.038 215 N CA -0.328 52.393 53.050 -0.548 0.000 0.934 215 N CB 0.224 38.517 38.487 -0.324 0.000 1.175 215 N HN 0.853 nan 8.380 nan 0.000 0.512 216 W N 1.941 123.079 121.300 -0.270 0.000 2.538 216 W HA 0.006 4.667 4.660 0.002 0.000 0.254 216 W C 1.351 177.825 176.519 -0.076 0.000 1.249 216 W CA -0.001 57.295 57.345 -0.081 0.000 1.253 216 W CB 0.101 29.635 29.460 0.124 0.000 1.130 216 W HN 0.503 nan 8.180 nan 0.000 0.618 217 N N -1.173 117.577 118.700 0.083 0.000 2.415 217 N HA -0.022 4.719 4.740 0.002 0.000 0.174 217 N C 1.658 177.143 175.510 -0.042 0.000 1.048 217 N CA 1.741 54.822 53.050 0.051 0.000 0.895 217 N CB -0.483 38.052 38.487 0.081 0.000 1.036 217 N HN 0.218 nan 8.380 nan 0.000 0.449 218 T N -3.517 110.956 114.554 -0.135 0.000 3.023 218 T HA 0.320 4.671 4.350 0.002 0.000 0.253 218 T C 1.418 175.905 174.700 -0.356 0.000 1.038 218 T CA 0.649 62.646 62.100 -0.173 0.000 0.962 218 T CB 0.518 69.330 68.868 -0.094 0.000 1.018 218 T HN 0.214 nan 8.240 nan 0.000 0.521 219 G N 0.645 109.182 108.800 -0.439 0.000 2.189 219 G HA2 -0.287 3.675 3.960 0.002 0.000 0.267 219 G HA3 -0.287 3.675 3.960 0.002 0.000 0.267 219 G C -0.037 174.569 174.900 -0.490 0.000 0.975 219 G CA 0.487 45.320 45.100 -0.444 0.000 0.644 219 G HN 0.665 nan 8.290 nan 0.000 0.537 220 Y N 0.273 120.302 120.300 -0.451 0.000 2.326 220 Y HA 0.547 5.098 4.550 0.002 0.000 0.324 220 Y C 1.152 176.911 175.900 -0.236 0.000 1.291 220 Y CA 0.568 58.462 58.100 -0.344 0.000 1.348 220 Y CB 1.767 39.874 38.460 -0.587 0.000 1.294 220 Y HN 0.701 nan 8.280 nan 0.000 0.525 221 G N -0.845 108.137 108.800 0.302 0.000 2.341 221 G HA2 0.439 4.401 3.960 0.002 0.000 0.293 221 G HA3 0.439 4.401 3.960 0.002 0.000 0.293 221 G C -1.284 173.838 174.900 0.370 0.000 1.298 221 G CA -0.218 45.059 45.100 0.295 0.000 0.868 221 G HN 0.982 nan 8.290 nan 0.000 0.540 222 G N -1.667 107.270 108.800 0.228 0.000 2.660 222 G HA2 1.057 5.018 3.960 0.002 0.000 0.290 222 G HA3 1.057 5.018 3.960 0.002 0.000 0.290 222 G C -0.799 174.040 174.900 -0.102 0.000 1.432 222 G CA 0.571 45.713 45.100 0.071 0.000 0.807 222 G HN 2.223 nan 8.290 nan 0.000 0.485 223 A N -0.108 122.451 122.820 -0.435 0.000 2.612 223 A HA 0.899 5.220 4.320 0.002 0.000 0.293 223 A C -1.188 176.058 177.584 -0.563 0.000 1.075 223 A CA -0.491 51.342 52.037 -0.339 0.000 0.680 223 A CB 1.817 20.721 19.000 -0.161 0.000 1.279 223 A HN 1.303 nan 8.150 nan 0.000 0.411 224 E N 1.350 121.425 120.200 -0.208 0.000 2.263 224 E HA 0.667 5.018 4.350 0.002 0.000 0.268 224 E C -1.547 175.076 176.600 0.038 0.000 0.884 224 E CA -0.715 55.648 56.400 -0.061 0.000 0.766 224 E CB 1.627 31.474 29.700 0.246 0.000 1.196 224 E HN 0.491 nan 8.360 nan 0.000 0.416 225 L N 2.340 123.576 121.223 0.021 0.000 2.343 225 L HA 0.824 5.165 4.340 0.002 0.000 0.275 225 L C 0.345 177.244 176.870 0.048 0.000 1.056 225 L CA -0.872 53.995 54.840 0.046 0.000 0.804 225 L CB 1.702 43.774 42.059 0.021 0.000 1.203 225 L HN 0.867 nan 8.230 nan 0.000 0.440 226 G N 2.079 110.938 108.800 0.099 0.000 2.706 226 G HA2 0.600 4.561 3.960 0.002 0.000 0.297 226 G HA3 0.600 4.561 3.960 0.002 0.000 0.297 226 G C -2.239 172.762 174.900 0.168 0.000 1.403 226 G CA -0.355 44.822 45.100 0.129 0.000 0.954 226 G HN 0.311 nan 8.290 nan 0.000 0.500 227 L N 1.691 122.997 121.223 0.139 0.000 2.410 227 L HA 0.862 5.203 4.340 0.002 0.000 0.270 227 L C 0.029 177.046 176.870 0.244 0.000 0.983 227 L CA -0.576 54.355 54.840 0.151 0.000 0.822 227 L CB 2.113 44.217 42.059 0.076 0.000 1.285 227 L HN 0.869 nan 8.230 nan 0.000 0.409 228 S N 3.489 119.316 115.700 0.212 0.000 2.595 228 S HA 0.816 5.287 4.470 0.002 0.000 0.281 228 S C -1.469 173.247 174.600 0.192 0.000 1.117 228 S CA -0.591 57.737 58.200 0.213 0.000 0.873 228 S CB 1.822 65.097 63.200 0.125 0.000 1.108 228 S HN 0.624 nan 8.310 nan 0.000 0.477 229 Y N 1.315 121.639 120.300 0.040 0.000 2.482 229 Y HA 0.514 5.065 4.550 0.002 0.000 0.334 229 Y C -2.819 173.093 175.900 0.020 0.000 1.091 229 Y CA -1.669 56.441 58.100 0.016 0.000 1.027 229 Y CB 2.448 40.919 38.460 0.019 0.000 1.306 229 Y HN 0.625 nan 8.280 nan 0.000 0.446 230 P HA 0.162 nan 4.420 nan 0.000 0.267 230 P C 0.410 177.702 177.300 -0.014 0.000 1.209 230 P CA 0.523 63.500 63.100 -0.206 0.000 0.763 230 P CB 1.332 32.847 31.700 -0.309 0.000 0.816 231 I N 1.853 122.452 120.570 0.047 0.000 2.585 231 I HA -0.036 4.135 4.170 0.002 0.000 0.254 231 I C 1.566 177.712 176.117 0.050 0.000 1.129 231 I CA 1.345 62.696 61.300 0.084 0.000 1.455 231 I CB 0.024 38.076 38.000 0.086 0.000 1.111 231 I HN 0.496 nan 8.210 nan 0.000 0.433 232 T N -2.706 111.860 114.554 0.020 0.000 2.618 232 T HA 0.237 4.588 4.350 0.002 0.000 0.293 232 T C 0.577 175.245 174.700 -0.053 0.000 1.093 232 T CA -0.734 61.368 62.100 0.002 0.000 1.061 232 T CB 1.253 70.145 68.868 0.040 0.000 1.498 232 T HN 0.104 nan 8.240 nan 0.000 0.494 233 K N -0.082 120.259 120.400 -0.098 0.000 2.211 233 K HA -0.026 4.295 4.320 0.002 0.000 0.203 233 K C 1.407 177.797 176.600 -0.349 0.000 1.050 233 K CA 1.535 57.674 56.287 -0.247 0.000 0.945 233 K CB -0.395 31.904 32.500 -0.334 0.000 0.732 233 K HN 0.714 nan 8.250 nan 0.000 0.451 234 H N -0.123 118.938 119.070 -0.015 0.000 2.594 234 H HA 0.220 4.777 4.556 0.002 0.000 0.274 234 H C 0.058 175.385 175.328 -0.001 0.000 0.982 234 H CA -0.205 55.838 56.048 -0.009 0.000 1.228 234 H CB 0.871 30.630 29.762 -0.005 0.000 1.447 234 H HN -0.135 nan 8.280 nan 0.000 0.485 235 V N 1.564 121.551 119.914 0.122 0.000 2.716 235 V HA 0.431 4.552 4.120 0.002 0.000 0.304 235 V C -0.028 176.099 176.094 0.055 0.000 1.053 235 V CA -0.689 61.663 62.300 0.086 0.000 0.984 235 V CB 1.928 33.805 31.823 0.089 0.000 1.021 235 V HN 0.272 nan 8.190 nan 0.000 0.467 236 R N 1.703 122.242 120.500 0.065 0.000 2.698 236 R HA 0.560 4.901 4.340 0.002 0.000 0.275 236 R C -1.583 174.792 176.300 0.126 0.000 1.001 236 R CA -0.978 55.161 56.100 0.066 0.000 0.896 236 R CB 2.135 32.448 30.300 0.021 0.000 1.218 236 R HN 0.544 nan 8.270 nan 0.000 0.462 237 L N 2.656 123.971 121.223 0.154 0.000 2.319 237 L HA 0.322 4.663 4.340 0.002 0.000 0.280 237 L C -1.344 175.671 176.870 0.242 0.000 1.099 237 L CA 0.092 55.041 54.840 0.182 0.000 0.828 237 L CB 0.339 42.495 42.059 0.162 0.000 1.150 237 L HN 0.547 nan 8.230 nan 0.000 0.442 238 Y N 3.448 123.784 120.300 0.059 0.000 2.406 238 Y HA 0.617 5.168 4.550 0.002 0.000 0.340 238 Y C -0.935 174.972 175.900 0.012 0.000 0.975 238 Y CA -0.871 57.241 58.100 0.019 0.000 1.056 238 Y CB 1.887 40.336 38.460 -0.019 0.000 1.210 238 Y HN 0.658 nan 8.280 nan 0.000 0.448 239 T N 6.583 120.927 114.554 -0.350 0.000 2.792 239 T HA 0.372 4.723 4.350 0.002 0.000 0.280 239 T C -1.176 173.130 174.700 -0.656 0.000 0.990 239 T CA -0.668 61.198 62.100 -0.391 0.000 0.960 239 T CB 1.327 70.107 68.868 -0.147 0.000 0.939 239 T HN 0.656 nan 8.240 nan 0.000 0.439 240 Q N 2.244 121.699 119.800 -0.576 0.000 2.365 240 Q HA 0.678 5.019 4.340 0.002 0.000 0.269 240 Q C -1.762 174.155 176.000 -0.138 0.000 1.061 240 Q CA -0.793 54.749 55.803 -0.436 0.000 0.816 240 Q CB 1.851 30.285 28.738 -0.508 0.000 1.325 240 Q HN 0.477 nan 8.270 nan 0.000 0.446 241 V N 4.408 124.294 119.914 -0.047 0.000 2.380 241 V HA 0.205 4.326 4.120 0.002 0.000 0.268 241 V C -1.131 175.000 176.094 0.062 0.000 1.008 241 V CA -0.671 61.637 62.300 0.014 0.000 0.823 241 V CB 0.491 32.306 31.823 -0.013 0.000 1.053 241 V HN 0.714 nan 8.190 nan 0.000 0.446 242 Y N 2.696 123.017 120.300 0.035 0.000 2.309 242 Y HA 0.634 5.185 4.550 0.002 0.000 0.327 242 Y C 0.527 176.446 175.900 0.033 0.000 1.172 242 Y CA 0.377 58.515 58.100 0.063 0.000 1.280 242 Y CB 1.614 40.146 38.460 0.120 0.000 1.234 242 Y HN 0.550 nan 8.280 nan 0.000 0.512 243 S N 3.666 119.139 115.700 -0.378 0.000 2.603 243 S HA 0.719 5.190 4.470 0.002 0.000 0.274 243 S C -0.501 173.953 174.600 -0.244 0.000 1.168 243 S CA 0.280 58.384 58.200 -0.161 0.000 0.963 243 S CB 0.472 63.594 63.200 -0.130 0.000 1.078 243 S HN 1.572 nan 8.310 nan 0.000 0.477 244 G N 3.278 112.029 108.800 -0.081 0.000 2.280 244 G HA2 0.041 4.002 3.960 0.002 0.000 0.277 244 G HA3 0.041 4.002 3.960 0.002 0.000 0.277 244 G C -1.897 172.975 174.900 -0.047 0.000 1.288 244 G CA -0.703 44.343 45.100 -0.089 0.000 1.075 244 G HN 0.702 nan 8.290 nan 0.000 0.480 245 Y N 0.392 120.804 120.300 0.188 0.000 2.403 245 Y HA 0.492 5.043 4.550 0.002 0.000 0.323 245 Y C 1.457 177.484 175.900 0.212 0.000 1.226 245 Y CA 0.866 59.053 58.100 0.145 0.000 1.235 245 Y CB 1.693 40.241 38.460 0.145 0.000 1.248 245 Y HN 2.088 nan 8.280 nan 0.000 0.489 246 G N 0.687 109.634 108.800 0.245 0.000 2.147 246 G HA2 -0.312 3.649 3.960 0.002 0.000 0.244 246 G HA3 -0.312 3.649 3.960 0.002 0.000 0.244 246 G C 1.015 175.953 174.900 0.062 0.000 1.005 246 G CA 0.498 45.697 45.100 0.165 0.000 0.713 246 G HN 0.740 nan 8.290 nan 0.000 0.515 247 E N 0.208 120.313 120.200 -0.159 0.000 2.038 247 E HA -0.058 4.293 4.350 0.002 0.000 0.195 247 E C 1.554 177.948 176.600 -0.344 0.000 1.000 247 E CA 1.593 57.620 56.400 -0.621 0.000 0.803 247 E CB -0.065 29.171 29.700 -0.774 0.000 0.750 247 E HN 0.915 nan 8.360 nan 0.000 0.448 248 S N -1.875 113.542 115.700 -0.473 0.000 2.599 248 S HA 0.292 4.763 4.470 0.002 0.000 0.287 248 S C 0.963 175.402 174.600 -0.268 0.000 1.105 248 S CA -0.885 57.007 58.200 -0.513 0.000 0.899 248 S CB 1.346 63.779 63.200 -1.277 0.000 1.100 248 S HN 0.173 nan 8.310 nan 0.000 0.482 249 L N 0.763 121.881 121.223 -0.176 0.000 1.990 249 L HA -0.117 4.224 4.340 0.002 0.000 0.213 249 L C 2.475 179.309 176.870 -0.059 0.000 1.072 249 L CA 1.567 56.322 54.840 -0.142 0.000 0.755 249 L CB -0.561 41.421 42.059 -0.129 0.000 0.889 249 L HN 0.801 nan 8.230 nan 0.000 0.432 250 I N 0.043 120.539 120.570 -0.123 0.000 2.264 250 I HA -0.294 3.877 4.170 0.002 0.000 0.248 250 I C 1.231 177.233 176.117 -0.190 0.000 1.111 250 I CA 1.765 62.989 61.300 -0.127 0.000 1.382 250 I CB -0.262 37.630 38.000 -0.179 0.000 1.060 250 I HN 0.227 nan 8.210 nan 0.000 0.418 251 D N -1.107 119.143 120.400 -0.250 0.000 2.395 251 D HA -0.010 4.631 4.640 0.002 0.000 0.226 251 D C 1.565 177.764 176.300 -0.168 0.000 1.146 251 D CA 0.145 54.007 54.000 -0.230 0.000 0.830 251 D CB -0.346 40.321 40.800 -0.221 0.000 0.958 251 D HN 0.558 nan 8.370 nan 0.000 0.501 252 Y N 1.355 121.492 120.300 -0.272 0.000 2.274 252 Y HA -0.144 4.407 4.550 0.002 0.000 0.290 252 Y C 1.056 176.683 175.900 -0.455 0.000 1.145 252 Y CA 1.295 59.218 58.100 -0.296 0.000 1.203 252 Y CB -0.994 37.234 38.460 -0.386 0.000 0.984 252 Y HN 0.007 nan 8.280 nan 0.000 0.533 253 N N -1.284 116.475 118.700 -1.568 0.000 2.273 253 N HA 0.104 4.845 4.740 0.002 0.000 0.231 253 N C -0.871 174.281 175.510 -0.595 0.000 1.134 253 N CA -0.461 51.423 53.050 -1.944 0.000 0.856 253 N CB -0.048 37.105 38.487 -2.224 0.000 1.068 253 N HN 0.253 nan 8.380 nan 0.000 0.510 254 F N 1.540 121.277 119.950 -0.355 0.000 2.493 254 F HA 0.427 4.955 4.527 0.002 0.000 0.329 254 F C -0.796 174.815 175.800 -0.315 0.000 1.126 254 F CA -1.243 56.627 58.000 -0.218 0.000 0.937 254 F CB 1.358 40.190 39.000 -0.280 0.000 1.146 254 F HN -0.095 nan 8.300 nan 0.000 0.442 255 N N 5.113 123.166 118.700 -1.079 0.000 2.518 255 N HA 0.407 5.148 4.740 0.002 0.000 0.283 255 N C -1.512 173.419 175.510 -0.964 0.000 1.119 255 N CA 0.057 52.368 53.050 -1.231 0.000 0.983 255 N CB 1.059 38.833 38.487 -1.189 0.000 1.139 255 N HN 0.806 nan 8.380 nan 0.000 0.465 256 Q N -0.070 119.436 119.800 -0.490 0.000 2.666 256 Q HA 0.301 4.642 4.340 0.002 0.000 0.276 256 Q C -1.765 174.206 176.000 -0.047 0.000 0.952 256 Q CA -0.948 54.706 55.803 -0.248 0.000 0.850 256 Q CB 0.319 29.017 28.738 -0.068 0.000 1.512 256 Q HN 0.334 nan 8.270 nan 0.000 0.395 257 T N 1.946 116.494 114.554 -0.011 0.000 2.809 257 T HA 0.505 4.856 4.350 0.002 0.000 0.296 257 T C -0.962 173.792 174.700 0.089 0.000 1.015 257 T CA -0.567 61.559 62.100 0.043 0.000 0.954 257 T CB 0.782 69.647 68.868 -0.006 0.000 0.950 257 T HN 0.486 nan 8.240 nan 0.000 0.450 258 R N 2.976 123.572 120.500 0.161 0.000 2.393 258 R HA 0.692 5.033 4.340 0.002 0.000 0.315 258 R C -1.260 175.121 176.300 0.135 0.000 0.952 258 R CA -0.559 55.636 56.100 0.160 0.000 0.842 258 R CB 1.217 31.644 30.300 0.212 0.000 1.163 258 R HN 0.457 nan 8.270 nan 0.000 0.450 259 V N 4.393 124.359 119.914 0.087 0.000 2.459 259 V HA 0.881 5.002 4.120 0.002 0.000 0.295 259 V C -0.503 175.620 176.094 0.048 0.000 1.029 259 V CA -0.060 62.269 62.300 0.048 0.000 0.874 259 V CB 1.516 33.354 31.823 0.024 0.000 0.985 259 V HN 0.954 nan 8.190 nan 0.000 0.438 260 G N 4.437 113.243 108.800 0.010 0.000 2.690 260 G HA2 0.679 4.640 3.960 0.002 0.000 0.293 260 G HA3 0.679 4.640 3.960 0.002 0.000 0.293 260 G C -1.948 172.935 174.900 -0.028 0.000 1.399 260 G CA -0.547 44.569 45.100 0.027 0.000 0.890 260 G HN 0.892 nan 8.290 nan 0.000 0.485 261 V N 0.023 119.965 119.914 0.047 0.000 2.686 261 V HA 0.971 5.092 4.120 0.002 0.000 0.306 261 V C 0.544 176.734 176.094 0.159 0.000 1.065 261 V CA 0.455 62.782 62.300 0.044 0.000 0.894 261 V CB 1.328 33.173 31.823 0.036 0.000 1.004 261 V HN 1.595 nan 8.190 nan 0.000 0.424 262 G N 2.409 111.309 108.800 0.166 0.000 2.510 262 G HA2 0.632 4.593 3.960 0.002 0.000 0.277 262 G HA3 0.632 4.593 3.960 0.002 0.000 0.277 262 G C -0.985 174.060 174.900 0.242 0.000 1.223 262 G CA 0.215 45.461 45.100 0.243 0.000 0.887 262 G HN 1.225 nan 8.290 nan 0.000 0.485 263 V N -1.793 118.269 119.914 0.245 0.000 2.966 263 V HA 0.913 5.034 4.120 0.002 0.000 0.317 263 V C 0.026 176.270 176.094 0.249 0.000 1.070 263 V CA -0.772 61.657 62.300 0.214 0.000 1.008 263 V CB 1.699 33.618 31.823 0.159 0.000 1.070 263 V HN 1.131 nan 8.190 nan 0.000 0.457 264 M N 2.040 121.746 119.600 0.177 0.000 2.413 264 M HA 0.484 4.965 4.480 0.002 0.000 0.287 264 M C -1.122 175.223 176.300 0.075 0.000 1.186 264 M CA -0.644 54.731 55.300 0.124 0.000 0.927 264 M CB 2.329 34.915 32.600 -0.022 0.000 1.715 264 M HN 0.740 nan 8.290 nan 0.000 0.478 265 L N 1.965 123.229 121.223 0.069 0.000 2.117 265 L HA 0.171 4.512 4.340 0.002 0.000 0.200 265 L C 0.943 177.837 176.870 0.040 0.000 1.110 265 L CA 0.367 55.244 54.840 0.062 0.000 0.774 265 L CB -0.345 41.753 42.059 0.064 0.000 0.934 265 L HN 0.761 nan 8.230 nan 0.000 0.456 266 N N -0.579 118.141 118.700 0.033 0.000 2.361 266 N HA 0.170 4.911 4.740 0.002 0.000 0.302 266 N C -1.317 174.183 175.510 -0.016 0.000 1.074 266 N CA -0.462 52.600 53.050 0.021 0.000 0.850 266 N CB 2.590 41.108 38.487 0.051 0.000 1.228 266 N HN -0.031 nan 8.380 nan 0.000 0.491 267 D N 0.427 120.810 120.400 -0.028 0.000 2.529 267 D HA 0.192 4.833 4.640 0.002 0.000 0.273 267 D C 1.567 177.897 176.300 0.049 0.000 1.197 267 D CA -0.628 53.343 54.000 -0.049 0.000 1.070 267 D CB 1.441 42.192 40.800 -0.082 0.000 1.134 267 D HN 0.590 nan 8.370 nan 0.000 0.590 268 L N -0.930 120.351 121.223 0.097 0.000 2.265 268 L HA 0.103 4.444 4.340 0.002 0.000 0.215 268 L C 0.145 177.192 176.870 0.296 0.000 1.117 268 L CA 0.937 55.859 54.840 0.136 0.000 0.782 268 L CB -0.446 41.665 42.059 0.087 0.000 0.914 268 L HN 0.315 nan 8.230 nan 0.000 0.441 269 F N 0.000 119.945 119.950 -0.008 0.000 2.286 269 F HA 0.000 4.528 4.527 0.002 0.000 0.279 269 F CA 0.000 58.036 58.000 0.061 0.000 1.383 269 F CB 0.000 39.060 39.000 0.101 0.000 1.145 269 F HN 0.000 nan 8.300 nan 0.000 0.574