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 2j78_1_A DATA FIRST_RESID 3 DATA SEQUENCE VKKFPEGFLW GVATASYQIE GSPLADGAGM SIWHTFSHTP GNVKNGDTGD DATA SEQUENCE VACDHYNRWK EDIEIIEKLG VKAYRFSISW PRILPEGTGR VNQKGLDFYN DATA SEQUENCE RIIDTLLEKG ITPFVTIYHW DLPFALQLKG GWANREIADW FAEYSRVLFE DATA SEQUENCE NFGDRVKNWI TLNEPWVVAI VGHLYGVHAP GMRDIYVAFR AVHNLLRAHA DATA SEQUENCE RAVKVFRETV KDGKIGIVFN NGYFEPASEK EEDIRAVRFM HQFNNYPLFL DATA SEQUENCE NPIYRGDYPE LVLEFAREYL PENYKDDMSE IQEKIDFVGL NYYSGHLVKF DATA SEQUENCE DPDAXAKVSF VERDLPKTAM GWEIVPEGIY WILKKVKEEY NPPEVYITEN DATA SEQUENCE GAAFDDVVSE DGRVHDQNRI DYLKAHIGQA WKAIQEGVPL KGYFVWSLLD DATA SEQUENCE NFEWAEGYSK RFGIVYVDYS TQKRIVKDSG YWYSNVVKNN GLED VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 175.873 176.094 -0.368 0.000 1.182 3 V CA 0.000 62.182 62.300 -0.196 0.000 1.235 3 V CB 0.000 31.758 31.823 -0.109 0.000 1.184 4 K N 3.233 123.354 120.400 -0.465 0.000 2.626 4 K HA 0.525 4.860 4.320 0.025 0.000 0.223 4 K C -0.954 175.436 176.600 -0.349 0.000 0.992 4 K CA -0.673 55.037 56.287 -0.962 0.000 1.024 4 K CB 1.772 33.373 32.500 -1.499 0.000 1.225 4 K HN 0.676 nan 8.250 nan 0.000 0.498 5 K N 2.140 122.549 120.400 0.015 0.000 2.234 5 K HA 0.334 4.669 4.320 0.025 0.000 0.282 5 K C -0.757 176.051 176.600 0.348 0.000 1.039 5 K CA -0.230 56.191 56.287 0.222 0.000 0.928 5 K CB 0.463 33.059 32.500 0.160 0.000 1.039 5 K HN 0.178 nan 8.250 nan 0.000 0.470 6 F N 4.192 124.251 119.950 0.182 0.000 2.375 6 F HA 0.313 4.855 4.527 0.025 0.000 0.313 6 F C -1.426 174.391 175.800 0.028 0.000 1.176 6 F CA -1.920 56.091 58.000 0.019 0.000 1.142 6 F CB 0.477 39.283 39.000 -0.322 0.000 1.275 6 F HN 0.484 nan 8.300 nan 0.000 0.544 7 P HA -0.054 nan 4.420 nan 0.000 0.267 7 P C -0.824 176.600 177.300 0.207 0.000 1.200 7 P CA -0.097 63.085 63.100 0.137 0.000 0.772 7 P CB 0.369 32.147 31.700 0.130 0.000 0.855 8 E N 1.563 121.852 120.200 0.148 0.000 2.465 8 E HA 0.100 4.464 4.350 0.025 0.000 0.260 8 E C 1.112 177.800 176.600 0.146 0.000 0.980 8 E CA 1.071 57.555 56.400 0.141 0.000 0.927 8 E CB -0.441 29.317 29.700 0.096 0.000 0.934 8 E HN 0.763 nan 8.360 nan 0.000 0.459 9 G N 4.117 113.008 108.800 0.151 0.000 2.217 9 G HA2 -0.328 3.646 3.960 0.025 0.000 0.246 9 G HA3 -0.328 3.646 3.960 0.025 0.000 0.246 9 G C 0.135 175.101 174.900 0.110 0.000 0.990 9 G CA -0.007 45.164 45.100 0.118 0.000 0.627 9 G HN 0.611 nan 8.290 nan 0.000 0.522 10 F N 1.999 121.940 119.950 -0.016 0.000 2.635 10 F HA 0.391 4.933 4.527 0.024 0.000 0.379 10 F C 0.867 176.506 175.800 -0.269 0.000 1.094 10 F CA 0.310 58.213 58.000 -0.161 0.000 1.300 10 F CB 0.354 39.231 39.000 -0.205 0.000 1.035 10 F HN 0.113 nan 8.300 nan 0.000 0.581 11 L N 6.561 127.213 121.223 -0.951 0.000 2.265 11 L HA 0.186 4.541 4.340 0.025 0.000 0.289 11 L C -1.119 175.236 176.870 -0.858 0.000 1.033 11 L CA -0.573 53.879 54.840 -0.646 0.000 0.814 11 L CB 0.675 42.478 42.059 -0.426 0.000 1.203 11 L HN 0.661 nan 8.230 nan 0.000 0.423 12 W N 3.113 124.235 121.300 -0.297 0.000 2.349 12 W HA 0.613 5.286 4.660 0.023 0.000 0.309 12 W C 0.601 176.941 176.519 -0.298 0.000 1.083 12 W CA -0.316 56.906 57.345 -0.204 0.000 1.224 12 W CB 1.819 31.176 29.460 -0.173 0.000 1.256 12 W HN 0.484 nan 8.180 nan 0.000 0.461 13 G N 1.022 109.695 108.800 -0.210 0.000 2.818 13 G HA2 0.757 4.732 3.960 0.025 0.000 0.286 13 G HA3 0.757 4.732 3.960 0.025 0.000 0.286 13 G C -1.250 173.785 174.900 0.226 0.000 1.364 13 G CA -0.922 44.029 45.100 -0.249 0.000 0.938 13 G HN 0.601 nan 8.290 nan 0.000 0.490 14 V N -3.317 116.826 119.914 0.382 0.000 3.040 14 V HA 0.971 5.106 4.120 0.025 0.000 0.312 14 V C -0.094 176.276 176.094 0.459 0.000 1.115 14 V CA -0.814 61.696 62.300 0.349 0.000 0.998 14 V CB 1.277 33.234 31.823 0.223 0.000 1.042 14 V HN 1.727 nan 8.190 nan 0.000 0.433 15 A N 2.021 124.989 122.820 0.246 0.000 2.401 15 A HA 1.044 5.379 4.320 0.025 0.000 0.310 15 A C -0.081 177.388 177.584 -0.192 0.000 1.075 15 A CA -0.014 52.116 52.037 0.154 0.000 0.746 15 A CB 1.970 21.147 19.000 0.295 0.000 1.277 15 A HN 1.905 nan 8.150 nan 0.000 0.425 16 T N -2.004 112.482 114.554 -0.113 0.000 2.778 16 T HA 0.903 5.267 4.350 0.025 0.000 0.293 16 T C -0.416 174.282 174.700 -0.003 0.000 1.144 16 T CA -0.168 61.756 62.100 -0.293 0.000 1.010 16 T CB 1.484 70.284 68.868 -0.113 0.000 1.325 16 T HN 2.218 nan 8.240 nan 0.000 0.515 17 A N 0.321 123.121 122.820 -0.033 0.000 2.539 17 A HA 0.746 5.081 4.320 0.025 0.000 0.296 17 A C 1.104 178.684 177.584 -0.008 0.000 1.073 17 A CA -0.131 51.804 52.037 -0.170 0.000 0.700 17 A CB 1.340 19.904 19.000 -0.725 0.000 1.296 17 A HN 1.393 nan 8.150 nan 0.000 0.405 18 S N 0.590 116.365 115.700 0.126 0.000 2.343 18 S HA -0.244 4.240 4.470 0.025 0.000 0.219 18 S C 1.699 176.427 174.600 0.214 0.000 1.033 18 S CA 2.035 60.403 58.200 0.280 0.000 1.014 18 S CB -0.868 62.582 63.200 0.416 0.000 0.915 18 S HN 0.941 nan 8.310 nan 0.000 0.435 19 Y N 2.657 123.018 120.300 0.102 0.000 2.333 19 Y HA -0.043 4.515 4.550 0.013 0.000 0.290 19 Y C 2.587 178.406 175.900 -0.135 0.000 1.144 19 Y CA 1.542 59.661 58.100 0.032 0.000 1.228 19 Y CB -0.454 38.087 38.460 0.136 0.000 0.985 19 Y HN 0.372 nan 8.280 nan 0.000 0.542 20 Q N -0.521 119.155 119.800 -0.206 0.000 2.297 20 Q HA -0.045 4.310 4.340 0.025 0.000 0.204 20 Q C 1.899 177.834 176.000 -0.109 0.000 0.962 20 Q CA 1.714 57.358 55.803 -0.265 0.000 0.879 20 Q CB 0.072 28.615 28.738 -0.325 0.000 0.947 20 Q HN 0.763 nan 8.270 nan 0.000 0.462 21 I N -4.336 116.196 120.570 -0.063 0.000 4.433 21 I HA 0.156 4.341 4.170 0.025 0.000 0.322 21 I C 1.446 177.622 176.117 0.099 0.000 1.284 21 I CA 0.035 61.342 61.300 0.012 0.000 1.269 21 I CB 0.229 38.184 38.000 -0.076 0.000 1.219 21 I HN -0.129 nan 8.210 nan 0.000 0.436 22 E N 2.456 122.722 120.200 0.110 0.000 2.072 22 E HA 0.182 4.546 4.350 0.025 0.000 0.190 22 E C 1.393 178.053 176.600 0.100 0.000 0.982 22 E CA 0.845 57.379 56.400 0.223 0.000 0.803 22 E CB -0.191 29.655 29.700 0.243 0.000 0.755 22 E HN 0.641 nan 8.360 nan 0.000 0.453 23 G N 0.717 109.483 108.800 -0.057 0.000 2.749 23 G HA2 -0.340 3.635 3.960 0.025 0.000 0.242 23 G HA3 -0.340 3.635 3.960 0.025 0.000 0.242 23 G C 0.138 174.945 174.900 -0.156 0.000 1.364 23 G CA -0.178 44.859 45.100 -0.104 0.000 0.888 23 G HN 0.264 nan 8.290 nan 0.000 0.566 24 S N -0.329 115.273 115.700 -0.164 0.000 3.631 24 S HA -0.164 4.320 4.470 0.025 0.000 0.366 24 S C -0.385 173.995 174.600 -0.367 0.000 0.993 24 S CA 1.369 59.395 58.200 -0.291 0.000 1.167 24 S CB -0.710 62.208 63.200 -0.471 0.000 0.909 24 S HN 1.006 nan 8.310 nan 0.000 0.478 25 P HA -0.017 nan 4.420 nan 0.000 0.225 25 P C 0.788 177.975 177.300 -0.189 0.000 1.148 25 P CA 0.862 63.895 63.100 -0.111 0.000 0.779 25 P CB 0.036 31.791 31.700 0.090 0.000 0.780 26 L N -1.676 119.412 121.223 -0.224 0.000 2.857 26 L HA 0.361 4.716 4.340 0.025 0.000 0.249 26 L C 1.120 177.878 176.870 -0.187 0.000 1.172 26 L CA -0.610 54.105 54.840 -0.210 0.000 0.980 26 L CB -0.082 41.846 42.059 -0.219 0.000 1.299 26 L HN -0.183 nan 8.230 nan 0.000 0.535 27 A N -0.105 122.550 122.820 -0.274 0.000 2.425 27 A HA 0.149 4.484 4.320 0.025 0.000 0.242 27 A C 0.538 178.035 177.584 -0.145 0.000 1.077 27 A CA -0.025 51.867 52.037 -0.241 0.000 0.781 27 A CB 0.015 18.756 19.000 -0.431 0.000 1.020 27 A HN 0.503 nan 8.150 nan 0.000 0.494 28 D N 0.249 120.627 120.400 -0.037 0.000 2.708 28 D HA -0.198 4.456 4.640 0.025 0.000 0.236 28 D C 0.998 177.311 176.300 0.020 0.000 1.146 28 D CA 2.390 56.407 54.000 0.028 0.000 0.662 28 D CB -1.486 39.381 40.800 0.111 0.000 1.059 28 D HN 1.938 nan 8.370 nan 0.000 0.428 29 G N -1.465 107.330 108.800 -0.007 0.000 2.176 29 G HA2 -0.153 3.822 3.960 0.025 0.000 0.253 29 G HA3 -0.153 3.822 3.960 0.025 0.000 0.253 29 G C 0.551 175.450 174.900 -0.002 0.000 0.979 29 G CA 0.661 45.761 45.100 0.001 0.000 0.641 29 G HN 1.258 nan 8.290 nan 0.000 0.530 30 A N 0.352 123.159 122.820 -0.022 0.000 2.498 30 A HA 0.618 4.953 4.320 0.025 0.000 0.239 30 A C 1.251 178.814 177.584 -0.035 0.000 1.068 30 A CA 1.076 53.106 52.037 -0.011 0.000 0.766 30 A CB 0.317 19.291 19.000 -0.043 0.000 1.003 30 A HN 1.808 nan 8.150 nan 0.000 0.497 31 G N 1.076 109.870 108.800 -0.010 0.000 2.507 31 G HA2 0.473 4.447 3.960 0.025 0.000 0.271 31 G HA3 0.473 4.447 3.960 0.025 0.000 0.271 31 G C 0.241 175.111 174.900 -0.050 0.000 1.189 31 G CA -0.821 44.260 45.100 -0.032 0.000 0.859 31 G HN 0.765 nan 8.290 nan 0.000 0.542 32 M N 0.998 120.551 119.600 -0.078 0.000 2.252 32 M HA 0.157 4.652 4.480 0.025 0.000 0.333 32 M C 1.034 177.362 176.300 0.046 0.000 1.111 32 M CA 0.143 55.377 55.300 -0.109 0.000 1.140 32 M CB 0.784 33.281 32.600 -0.172 0.000 1.538 32 M HN 0.650 nan 8.290 nan 0.000 0.448 33 S N 2.257 118.018 115.700 0.103 0.000 2.747 33 S HA 0.473 4.958 4.470 0.025 0.000 0.300 33 S C 0.878 175.597 174.600 0.199 0.000 1.121 33 S CA -1.001 57.302 58.200 0.171 0.000 0.995 33 S CB 0.780 64.105 63.200 0.208 0.000 1.113 33 S HN 0.784 nan 8.310 nan 0.000 0.547 34 I N -3.013 117.682 120.570 0.208 0.000 2.614 34 I HA 0.100 4.285 4.170 0.025 0.000 0.258 34 I C 1.570 177.672 176.117 -0.026 0.000 1.189 34 I CA 0.695 62.084 61.300 0.149 0.000 1.462 34 I CB -0.357 37.687 38.000 0.073 0.000 1.092 34 I HN 0.623 nan 8.210 nan 0.000 0.442 35 W N 1.011 122.300 121.300 -0.018 0.000 2.476 35 W HA -0.052 4.605 4.660 -0.006 0.000 0.281 35 W C 2.679 179.143 176.519 -0.092 0.000 1.230 35 W CA 1.472 58.722 57.345 -0.158 0.000 1.287 35 W CB -0.310 28.782 29.460 -0.612 0.000 1.108 35 W HN 0.271 nan 8.180 nan 0.000 0.567 36 H N -0.094 119.013 119.070 0.062 0.000 2.293 36 H HA -0.193 4.381 4.556 0.029 0.000 0.300 36 H C 2.427 177.864 175.328 0.182 0.000 1.082 36 H CA 3.107 59.299 56.048 0.240 0.000 1.308 36 H CB -0.375 29.467 29.762 0.133 0.000 1.375 36 H HN 0.000 nan 8.280 nan 0.000 0.495 37 T N -2.203 112.377 114.554 0.043 0.000 2.857 37 T HA -0.180 4.185 4.350 0.025 0.000 0.266 37 T C 2.016 176.717 174.700 0.002 0.000 1.048 37 T CA 1.135 63.172 62.100 -0.106 0.000 1.139 37 T CB -0.856 67.796 68.868 -0.359 0.000 0.874 37 T HN 0.310 nan 8.240 nan 0.000 0.455 38 F N 3.234 123.104 119.950 -0.134 0.000 2.134 38 F HA -0.068 4.467 4.527 0.013 0.000 0.299 38 F C 2.710 178.471 175.800 -0.065 0.000 1.097 38 F CA 1.676 59.562 58.000 -0.189 0.000 1.264 38 F CB -0.467 38.226 39.000 -0.512 0.000 1.001 38 F HN 0.348 nan 8.300 nan 0.000 0.479 39 S N -1.563 114.218 115.700 0.136 0.000 2.428 39 S HA -0.168 4.317 4.470 0.025 0.000 0.230 39 S C 1.801 176.343 174.600 -0.097 0.000 1.014 39 S CA 0.992 59.273 58.200 0.135 0.000 0.957 39 S CB -0.990 62.459 63.200 0.415 0.000 0.784 39 S HN 0.544 nan 8.310 nan 0.000 0.499 40 H N 1.262 120.256 119.070 -0.127 0.000 2.547 40 H HA 0.182 4.760 4.556 0.036 0.000 0.266 40 H C -0.147 175.092 175.328 -0.147 0.000 0.988 40 H CA 0.672 56.618 56.048 -0.169 0.000 1.147 40 H CB -0.012 29.575 29.762 -0.293 0.000 1.365 40 H HN 0.377 nan 8.280 nan 0.000 0.589 41 T N 3.786 118.278 114.554 -0.104 0.000 2.728 41 T HA 0.185 4.550 4.350 0.025 0.000 0.296 41 T C -2.327 172.281 174.700 -0.153 0.000 0.940 41 T CA -1.406 60.614 62.100 -0.134 0.000 1.013 41 T CB 1.555 70.306 68.868 -0.196 0.000 0.912 41 T HN 0.071 nan 8.240 nan 0.000 0.484 42 P HA 0.196 nan 4.420 nan 0.000 0.262 42 P C 1.093 178.336 177.300 -0.095 0.000 1.182 42 P CA 0.924 63.977 63.100 -0.078 0.000 0.761 42 P CB 0.308 31.980 31.700 -0.047 0.000 0.795 43 G N 3.066 111.817 108.800 -0.081 0.000 2.213 43 G HA2 -0.256 3.719 3.960 0.025 0.000 0.236 43 G HA3 -0.256 3.719 3.960 0.025 0.000 0.236 43 G C 1.176 176.019 174.900 -0.096 0.000 0.991 43 G CA -0.019 45.040 45.100 -0.068 0.000 0.629 43 G HN 0.474 nan 8.290 nan 0.000 0.517 44 N N -0.193 118.384 118.700 -0.205 0.000 2.395 44 N HA 0.213 4.968 4.740 0.025 0.000 0.175 44 N C 0.591 176.058 175.510 -0.071 0.000 1.029 44 N CA 1.317 54.165 53.050 -0.336 0.000 0.897 44 N CB 0.467 38.297 38.487 -1.095 0.000 0.991 44 N HN 0.421 nan 8.380 nan 0.000 0.441 45 V N 1.137 121.053 119.914 0.005 0.000 2.656 45 V HA 0.198 4.333 4.120 0.025 0.000 0.307 45 V C 0.213 176.362 176.094 0.091 0.000 1.051 45 V CA -1.337 61.053 62.300 0.150 0.000 0.893 45 V CB 2.575 34.571 31.823 0.289 0.000 0.999 45 V HN -0.015 nan 8.190 nan 0.000 0.426 46 K N 3.922 124.373 120.400 0.085 0.000 2.511 46 K HA -0.033 4.302 4.320 0.025 0.000 0.280 46 K C 0.811 177.444 176.600 0.055 0.000 1.008 46 K CA 0.677 56.997 56.287 0.054 0.000 1.050 46 K CB 0.004 32.527 32.500 0.038 0.000 0.889 46 K HN 0.789 nan 8.250 nan 0.000 0.484 47 N N 2.381 121.107 118.700 0.044 0.000 2.815 47 N HA -0.202 4.553 4.740 0.025 0.000 0.247 47 N C 0.512 176.048 175.510 0.044 0.000 1.030 47 N CA 1.374 54.451 53.050 0.045 0.000 0.881 47 N CB -1.604 36.918 38.487 0.058 0.000 1.134 47 N HN 1.013 nan 8.380 nan 0.000 0.582 48 G N -0.217 108.606 108.800 0.038 0.000 2.179 48 G HA2 -0.323 3.652 3.960 0.025 0.000 0.257 48 G HA3 -0.323 3.652 3.960 0.025 0.000 0.257 48 G C -0.213 174.710 174.900 0.039 0.000 1.010 48 G CA 0.597 45.707 45.100 0.016 0.000 0.736 48 G HN 0.523 nan 8.290 nan 0.000 0.513 49 D N 0.606 121.080 120.400 0.123 0.000 2.400 49 D HA 0.503 5.158 4.640 0.025 0.000 0.238 49 D C 1.170 177.614 176.300 0.241 0.000 1.157 49 D CA 1.405 55.540 54.000 0.225 0.000 0.889 49 D CB 1.088 42.067 40.800 0.299 0.000 1.199 49 D HN 0.628 nan 8.370 nan 0.000 0.436 50 T N -3.033 111.579 114.554 0.096 0.000 2.838 50 T HA 0.577 4.942 4.350 0.025 0.000 0.292 50 T C 0.849 175.231 174.700 -0.529 0.000 1.113 50 T CA -0.839 61.142 62.100 -0.199 0.000 1.008 50 T CB 1.465 70.150 68.868 -0.306 0.000 1.259 50 T HN 0.173 nan 8.240 nan 0.000 0.520 51 G N -0.176 108.165 108.800 -0.765 0.000 3.262 51 G HA2 0.155 4.130 3.960 0.025 0.000 0.228 51 G HA3 0.155 4.130 3.960 0.025 0.000 0.228 51 G C 0.513 175.165 174.900 -0.413 0.000 1.197 51 G CA -0.155 44.333 45.100 -1.020 0.000 0.819 51 G HN 0.741 nan 8.290 nan 0.000 0.531 52 D N 0.059 120.386 120.400 -0.122 0.000 2.149 52 D HA -0.091 4.564 4.640 0.025 0.000 0.198 52 D C 2.343 178.607 176.300 -0.059 0.000 0.990 52 D CA 0.917 54.922 54.000 0.007 0.000 0.839 52 D CB 0.386 41.237 40.800 0.086 0.000 0.948 52 D HN 0.299 nan 8.370 nan 0.000 0.460 53 V N -0.789 119.068 119.914 -0.095 0.000 3.058 53 V HA 0.372 4.507 4.120 0.025 0.000 0.233 53 V C 1.274 177.315 176.094 -0.088 0.000 1.255 53 V CA 0.559 62.807 62.300 -0.086 0.000 1.267 53 V CB -0.107 31.660 31.823 -0.093 0.000 1.049 53 V HN 0.283 nan 8.190 nan 0.000 0.486 54 A N 0.313 123.052 122.820 -0.135 0.000 5.391 54 A HA -0.383 3.952 4.320 0.025 0.000 0.315 54 A C 1.418 179.029 177.584 0.045 0.000 1.874 54 A CA 1.912 53.932 52.037 -0.028 0.000 0.714 54 A CB -2.020 16.985 19.000 0.009 0.000 1.335 54 A HN 0.710 nan 8.150 nan 0.000 0.382 55 C N 0.012 119.405 119.300 0.155 0.000 2.673 55 C HA 0.445 4.920 4.460 0.025 0.000 0.274 55 C C 1.036 176.106 174.990 0.134 0.000 1.276 55 C CA 0.984 60.105 59.018 0.171 0.000 1.701 55 C CB -1.288 26.540 27.740 0.146 0.000 1.836 55 C HN 1.063 nan 8.230 nan 0.000 0.596 56 D N 0.280 120.749 120.400 0.115 0.000 2.751 56 D HA -0.269 4.386 4.640 0.025 0.000 0.233 56 D C 0.664 177.083 176.300 0.198 0.000 1.149 56 D CA 1.015 55.089 54.000 0.124 0.000 0.682 56 D CB -1.505 39.339 40.800 0.074 0.000 1.068 56 D HN 0.754 nan 8.370 nan 0.000 0.429 57 H N -1.490 117.674 119.070 0.156 0.000 2.491 57 H HA -0.080 4.491 4.556 0.026 0.000 0.290 57 H C 1.664 177.222 175.328 0.384 0.000 1.050 57 H CA 1.794 57.981 56.048 0.231 0.000 1.309 57 H CB -0.156 29.742 29.762 0.226 0.000 1.392 57 H HN 0.450 nan 8.280 nan 0.000 0.554 58 Y N 0.637 121.047 120.300 0.184 0.000 2.207 58 Y HA -0.221 4.344 4.550 0.025 0.000 0.287 58 Y C 1.658 177.684 175.900 0.211 0.000 1.156 58 Y CA 1.920 60.019 58.100 -0.002 0.000 1.182 58 Y CB -0.064 38.254 38.460 -0.236 0.000 0.979 58 Y HN 0.355 nan 8.280 nan 0.000 0.521 59 N N -0.608 118.213 118.700 0.202 0.000 2.415 59 N HA 0.037 4.792 4.740 0.025 0.000 0.174 59 N C 1.087 176.593 175.510 -0.007 0.000 1.048 59 N CA 0.569 53.690 53.050 0.118 0.000 0.895 59 N CB 0.008 38.545 38.487 0.084 0.000 1.036 59 N HN 0.369 nan 8.380 nan 0.000 0.449 60 R N 0.900 121.382 120.500 -0.030 0.000 2.427 60 R HA 0.117 4.471 4.340 0.025 0.000 0.262 60 R C 1.627 177.735 176.300 -0.319 0.000 0.943 60 R CA -0.247 55.750 56.100 -0.171 0.000 1.081 60 R CB -0.072 30.197 30.300 -0.052 0.000 1.166 60 R HN 0.376 nan 8.270 nan 0.000 0.534 61 W N 1.538 122.604 121.300 -0.390 0.000 2.342 61 W HA -0.201 4.473 4.660 0.022 0.000 0.297 61 W C 1.229 177.564 176.519 -0.307 0.000 1.213 61 W CA 0.899 57.845 57.345 -0.665 0.000 1.251 61 W CB -0.601 28.405 29.460 -0.757 0.000 1.136 61 W HN 0.019 nan 8.180 nan 0.000 0.526 62 K N 1.147 120.747 120.400 -1.333 0.000 2.057 62 K HA -0.215 4.119 4.320 0.025 0.000 0.206 62 K C 2.293 178.603 176.600 -0.483 0.000 1.050 62 K CA 1.690 57.338 56.287 -1.065 0.000 0.935 62 K CB -0.470 31.207 32.500 -1.373 0.000 0.715 62 K HN 0.006 nan 8.250 nan 0.000 0.439 63 E N 0.727 120.677 120.200 -0.417 0.000 2.085 63 E HA -0.227 4.138 4.350 0.025 0.000 0.194 63 E C 1.207 177.713 176.600 -0.156 0.000 0.994 63 E CA 1.632 57.890 56.400 -0.236 0.000 0.801 63 E CB -0.022 29.563 29.700 -0.192 0.000 0.743 63 E HN 0.368 nan 8.360 nan 0.000 0.453 64 D N 0.397 120.727 120.400 -0.117 0.000 2.144 64 D HA -0.118 4.537 4.640 0.025 0.000 0.200 64 D C 2.086 178.325 176.300 -0.101 0.000 0.978 64 D CA 0.751 54.723 54.000 -0.047 0.000 0.833 64 D CB -0.213 40.666 40.800 0.131 0.000 0.961 64 D HN 0.322 nan 8.370 nan 0.000 0.470 65 I N 1.203 121.711 120.570 -0.104 0.000 2.315 65 I HA -0.180 4.005 4.170 0.025 0.000 0.248 65 I C 2.190 178.241 176.117 -0.109 0.000 1.117 65 I CA 0.820 62.046 61.300 -0.124 0.000 1.404 65 I CB -0.092 37.877 38.000 -0.052 0.000 1.071 65 I HN -0.102 nan 8.210 nan 0.000 0.419 66 E N 0.898 121.029 120.200 -0.114 0.000 2.153 66 E HA -0.185 4.180 4.350 0.025 0.000 0.194 66 E C 2.249 178.802 176.600 -0.079 0.000 0.988 66 E CA 1.251 57.595 56.400 -0.093 0.000 0.811 66 E CB -0.179 29.457 29.700 -0.107 0.000 0.746 66 E HN 0.565 nan 8.360 nan 0.000 0.466 67 I N 0.800 121.317 120.570 -0.089 0.000 2.315 67 I HA -0.237 3.948 4.170 0.025 0.000 0.248 67 I C 2.379 178.451 176.117 -0.075 0.000 1.117 67 I CA 0.748 62.002 61.300 -0.078 0.000 1.404 67 I CB -0.256 37.693 38.000 -0.084 0.000 1.071 67 I HN 0.027 nan 8.210 nan 0.000 0.419 68 I N 0.683 121.193 120.570 -0.101 0.000 2.208 68 I HA -0.326 3.859 4.170 0.025 0.000 0.245 68 I C 2.615 178.705 176.117 -0.045 0.000 1.097 68 I CA 1.680 62.929 61.300 -0.085 0.000 1.363 68 I CB -0.466 37.446 38.000 -0.147 0.000 1.051 68 I HN 0.314 nan 8.210 nan 0.000 0.413 69 E N 1.605 121.777 120.200 -0.046 0.000 2.077 69 E HA -0.294 4.070 4.350 0.025 0.000 0.193 69 E C 2.238 178.824 176.600 -0.025 0.000 0.989 69 E CA 1.426 57.809 56.400 -0.028 0.000 0.800 69 E CB -0.006 29.676 29.700 -0.029 0.000 0.746 69 E HN 0.321 nan 8.360 nan 0.000 0.452 70 K N 0.380 120.763 120.400 -0.029 0.000 2.063 70 K HA -0.143 4.192 4.320 0.025 0.000 0.208 70 K C 2.020 178.616 176.600 -0.007 0.000 1.048 70 K CA 1.379 57.657 56.287 -0.015 0.000 0.928 70 K CB -0.115 32.376 32.500 -0.015 0.000 0.713 70 K HN 0.211 nan 8.250 nan 0.000 0.442 71 L N -0.267 120.945 121.223 -0.018 0.000 2.465 71 L HA 0.064 4.418 4.340 0.025 0.000 0.224 71 L C 1.229 178.075 176.870 -0.041 0.000 1.145 71 L CA 0.619 55.449 54.840 -0.016 0.000 0.834 71 L CB -0.195 41.861 42.059 -0.005 0.000 0.944 71 L HN 0.648 nan 8.230 nan 0.000 0.451 72 G N 0.139 108.918 108.800 -0.036 0.000 2.143 72 G HA2 -0.251 3.723 3.960 0.025 0.000 0.248 72 G HA3 -0.251 3.723 3.960 0.025 0.000 0.248 72 G C 0.219 175.088 174.900 -0.051 0.000 0.991 72 G CA 0.126 45.197 45.100 -0.048 0.000 0.689 72 G HN 0.127 nan 8.290 nan 0.000 0.522 73 V N -0.211 119.689 119.914 -0.024 0.000 2.583 73 V HA 0.467 4.602 4.120 0.025 0.000 0.287 73 V C 1.232 177.353 176.094 0.046 0.000 1.051 73 V CA 0.536 62.843 62.300 0.012 0.000 1.010 73 V CB 1.676 33.546 31.823 0.079 0.000 0.988 73 V HN 0.243 nan 8.190 nan 0.000 0.478 74 K N 2.495 122.933 120.400 0.063 0.000 2.387 74 K HA 0.554 4.888 4.320 0.025 0.000 0.203 74 K C 0.023 176.687 176.600 0.106 0.000 1.030 74 K CA 0.330 56.664 56.287 0.077 0.000 1.099 74 K CB 1.047 33.589 32.500 0.070 0.000 0.863 74 K HN 0.815 nan 8.250 nan 0.000 0.529 75 A N 0.164 123.052 122.820 0.112 0.000 2.486 75 A HA 0.604 4.939 4.320 0.025 0.000 0.300 75 A C -2.030 175.775 177.584 0.368 0.000 1.048 75 A CA -0.603 51.547 52.037 0.189 0.000 0.696 75 A CB 0.970 19.951 19.000 -0.031 0.000 1.278 75 A HN 0.104 nan 8.150 nan 0.000 0.405 76 Y N 1.833 122.332 120.300 0.333 0.000 2.329 76 Y HA 0.588 5.151 4.550 0.023 0.000 0.328 76 Y C -0.244 175.905 175.900 0.415 0.000 0.992 76 Y CA -1.029 57.281 58.100 0.351 0.000 1.151 76 Y CB 1.375 39.992 38.460 0.260 0.000 1.150 76 Y HN 0.780 nan 8.280 nan 0.000 0.450 77 R N 7.400 127.978 120.500 0.129 0.000 2.207 77 R HA 0.557 4.912 4.340 0.025 0.000 0.334 77 R C -1.678 174.385 176.300 -0.394 0.000 1.013 77 R CA -0.278 55.670 56.100 -0.254 0.000 0.858 77 R CB 0.245 30.210 30.300 -0.557 0.000 1.094 77 R HN 0.562 nan 8.270 nan 0.000 0.457 78 F N 0.905 120.507 119.950 -0.579 0.000 2.650 78 F HA 0.651 5.192 4.527 0.022 0.000 0.320 78 F C -0.983 174.682 175.800 -0.225 0.000 1.091 78 F CA -1.141 56.563 58.000 -0.492 0.000 0.962 78 F CB 1.358 39.946 39.000 -0.687 0.000 1.363 78 F HN 0.408 nan 8.300 nan 0.000 0.482 79 S N 1.160 116.867 115.700 0.012 0.000 2.648 79 S HA 0.807 5.292 4.470 0.025 0.000 0.305 79 S C -1.034 173.617 174.600 0.086 0.000 1.094 79 S CA -0.750 57.436 58.200 -0.023 0.000 0.983 79 S CB 1.562 64.816 63.200 0.090 0.000 1.101 79 S HN 0.736 nan 8.310 nan 0.000 0.514 80 I N 1.986 122.545 120.570 -0.018 0.000 2.377 80 I HA 0.318 4.503 4.170 0.025 0.000 0.293 80 I C 0.251 176.523 176.117 0.259 0.000 0.987 80 I CA -0.586 60.613 61.300 -0.168 0.000 1.185 80 I CB 2.045 39.860 38.000 -0.308 0.000 1.341 80 I HN 0.768 nan 8.210 nan 0.000 0.455 81 S N 6.353 122.308 115.700 0.425 0.000 2.414 81 S HA 0.000 4.485 4.470 0.025 0.000 0.290 81 S C 0.872 175.781 174.600 0.515 0.000 1.160 81 S CA -0.377 58.128 58.200 0.507 0.000 1.069 81 S CB 0.141 63.653 63.200 0.520 0.000 1.012 81 S HN 0.691 nan 8.310 nan 0.000 0.510 82 W N 7.520 128.950 121.300 0.217 0.000 2.302 82 W HA -0.067 4.607 4.660 0.023 0.000 0.320 82 W C -1.364 175.122 176.519 -0.055 0.000 1.241 82 W CA 1.510 58.739 57.345 -0.194 0.000 1.264 82 W CB -1.685 27.533 29.460 -0.404 0.000 1.154 82 W HN 0.626 nan 8.180 nan 0.000 0.483 83 P HA -0.086 nan 4.420 nan 0.000 0.237 83 P C 1.408 178.817 177.300 0.182 0.000 1.178 83 P CA 1.320 64.502 63.100 0.135 0.000 0.766 83 P CB -0.271 31.464 31.700 0.058 0.000 0.876 84 R N -0.564 120.102 120.500 0.278 0.000 2.115 84 R HA 0.013 4.367 4.340 0.025 0.000 0.226 84 R C 2.063 178.551 176.300 0.313 0.000 1.100 84 R CA 0.914 57.184 56.100 0.284 0.000 0.980 84 R CB -0.326 30.220 30.300 0.409 0.000 0.875 84 R HN 0.205 nan 8.270 nan 0.000 0.445 85 I N 0.351 121.146 120.570 0.375 0.000 2.339 85 I HA -0.038 4.147 4.170 0.025 0.000 0.245 85 I C 0.848 177.122 176.117 0.262 0.000 1.096 85 I CA 1.015 62.530 61.300 0.358 0.000 1.408 85 I CB -0.347 37.925 38.000 0.454 0.000 1.092 85 I HN 0.020 nan 8.210 nan 0.000 0.423 86 L N 1.524 122.908 121.223 0.269 0.000 2.417 86 L HA 0.285 4.639 4.340 0.025 0.000 0.259 86 L C -1.745 175.182 176.870 0.096 0.000 1.023 86 L CA -1.170 53.784 54.840 0.190 0.000 0.901 86 L CB 1.680 43.897 42.059 0.262 0.000 1.227 86 L HN -0.139 nan 8.230 nan 0.000 0.454 87 P HA -0.163 nan 4.420 nan 0.000 0.217 87 P C 0.635 177.902 177.300 -0.056 0.000 1.148 87 P CA 1.177 64.282 63.100 0.009 0.000 0.828 87 P CB 0.369 32.077 31.700 0.012 0.000 0.783 88 E N -2.088 118.067 120.200 -0.075 0.000 2.463 88 E HA 0.252 4.617 4.350 0.025 0.000 0.193 88 E C 1.531 177.976 176.600 -0.258 0.000 1.041 88 E CA 0.580 56.891 56.400 -0.148 0.000 0.879 88 E CB -0.597 29.029 29.700 -0.122 0.000 0.997 88 E HN 0.148 nan 8.360 nan 0.000 0.478 89 G N 0.528 109.180 108.800 -0.247 0.000 2.498 89 G HA2 -0.338 3.637 3.960 0.025 0.000 0.229 89 G HA3 -0.338 3.637 3.960 0.025 0.000 0.229 89 G C 0.761 175.655 174.900 -0.009 0.000 1.156 89 G CA 0.721 45.600 45.100 -0.368 0.000 0.680 89 G HN 0.499 nan 8.290 nan 0.000 0.512 90 T N -2.757 111.727 114.554 -0.115 0.000 2.887 90 T HA 0.847 5.212 4.350 0.025 0.000 0.292 90 T C 1.249 175.940 174.700 -0.014 0.000 1.087 90 T CA 0.837 62.932 62.100 -0.009 0.000 1.009 90 T CB 1.956 70.775 68.868 -0.081 0.000 1.203 90 T HN 2.334 nan 8.240 nan 0.000 0.518 91 G N 1.471 110.284 108.800 0.022 0.000 2.833 91 G HA2 -0.227 3.747 3.960 0.025 0.000 0.260 91 G HA3 -0.227 3.747 3.960 0.025 0.000 0.260 91 G C -0.072 174.844 174.900 0.027 0.000 1.412 91 G CA -0.069 45.038 45.100 0.012 0.000 0.986 91 G HN 0.955 nan 8.290 nan 0.000 0.556 92 R N 0.623 121.134 120.500 0.019 0.000 2.458 92 R HA 0.423 4.778 4.340 0.025 0.000 0.303 92 R C 0.120 176.451 176.300 0.052 0.000 1.013 92 R CA 0.012 56.129 56.100 0.028 0.000 1.026 92 R CB 0.260 30.571 30.300 0.017 0.000 0.948 92 R HN 0.406 nan 8.270 nan 0.000 0.417 93 V N 4.839 124.787 119.914 0.056 0.000 2.465 93 V HA 0.068 4.203 4.120 0.025 0.000 0.279 93 V C 0.176 176.318 176.094 0.081 0.000 1.045 93 V CA -0.616 61.731 62.300 0.078 0.000 0.938 93 V CB 1.366 33.226 31.823 0.062 0.000 0.986 93 V HN 0.703 nan 8.190 nan 0.000 0.467 94 N N 3.398 122.165 118.700 0.111 0.000 2.462 94 N HA 0.145 4.900 4.740 0.025 0.000 0.242 94 N C 0.771 176.358 175.510 0.129 0.000 1.010 94 N CA -0.245 52.871 53.050 0.110 0.000 0.939 94 N CB 1.445 40.005 38.487 0.122 0.000 1.127 94 N HN 0.639 nan 8.380 nan 0.000 0.509 95 Q N 3.604 123.464 119.800 0.101 0.000 2.135 95 Q HA -0.109 4.246 4.340 0.025 0.000 0.204 95 Q C 0.872 176.951 176.000 0.131 0.000 0.981 95 Q CA 1.860 57.725 55.803 0.104 0.000 0.856 95 Q CB 0.132 28.915 28.738 0.075 0.000 0.902 95 Q HN 0.621 nan 8.270 nan 0.000 0.425 96 K N -1.215 119.260 120.400 0.125 0.000 2.211 96 K HA -0.018 4.317 4.320 0.025 0.000 0.203 96 K C 1.912 178.629 176.600 0.194 0.000 1.050 96 K CA 0.874 57.243 56.287 0.136 0.000 0.945 96 K CB -0.241 32.329 32.500 0.116 0.000 0.732 96 K HN 0.380 nan 8.250 nan 0.000 0.451 97 G N 1.507 110.445 108.800 0.231 0.000 2.404 97 G HA2 -0.201 3.774 3.960 0.025 0.000 0.215 97 G HA3 -0.201 3.774 3.960 0.025 0.000 0.215 97 G C 1.472 176.647 174.900 0.459 0.000 1.174 97 G CA 0.345 45.653 45.100 0.345 0.000 0.780 97 G HN 0.074 nan 8.290 nan 0.000 0.537 98 L N 0.585 122.044 121.223 0.395 0.000 2.042 98 L HA -0.110 4.245 4.340 0.025 0.000 0.210 98 L C 2.548 179.654 176.870 0.393 0.000 1.076 98 L CA 1.327 56.445 54.840 0.463 0.000 0.749 98 L CB -0.415 41.789 42.059 0.242 0.000 0.893 98 L HN 0.124 nan 8.230 nan 0.000 0.432 99 D N -0.353 120.184 120.400 0.228 0.000 2.117 99 D HA -0.220 4.435 4.640 0.025 0.000 0.197 99 D C 1.874 178.172 176.300 -0.005 0.000 0.987 99 D CA 1.160 55.227 54.000 0.113 0.000 0.829 99 D CB -0.246 40.602 40.800 0.080 0.000 0.961 99 D HN 0.205 nan 8.370 nan 0.000 0.460 100 F N 0.758 120.599 119.950 -0.181 0.000 2.075 100 F HA -0.257 4.285 4.527 0.024 0.000 0.297 100 F C 1.988 177.419 175.800 -0.614 0.000 1.113 100 F CA 1.395 59.086 58.000 -0.516 0.000 1.218 100 F CB -0.642 38.016 39.000 -0.570 0.000 0.984 100 F HN -0.059 nan 8.300 nan 0.000 0.472 101 Y N 0.282 120.433 120.300 -0.249 0.000 2.314 101 Y HA -0.113 4.451 4.550 0.023 0.000 0.293 101 Y C 2.438 178.057 175.900 -0.469 0.000 1.129 101 Y CA 1.153 58.975 58.100 -0.464 0.000 1.201 101 Y CB -1.168 37.123 38.460 -0.281 0.000 0.999 101 Y HN 0.096 nan 8.280 nan 0.000 0.541 102 N N 0.423 119.095 118.700 -0.046 0.000 2.104 102 N HA -0.159 4.595 4.740 0.025 0.000 0.190 102 N C 1.852 177.261 175.510 -0.168 0.000 1.024 102 N CA 1.246 54.303 53.050 0.012 0.000 0.853 102 N CB -0.252 38.341 38.487 0.178 0.000 1.008 102 N HN 0.393 nan 8.380 nan 0.000 0.424 103 R N 0.441 120.726 120.500 -0.359 0.000 2.081 103 R HA 0.025 4.380 4.340 0.025 0.000 0.235 103 R C 2.344 178.306 176.300 -0.563 0.000 1.131 103 R CA 0.826 56.636 56.100 -0.482 0.000 0.960 103 R CB -0.308 29.505 30.300 -0.813 0.000 0.856 103 R HN 0.242 nan 8.270 nan 0.000 0.436 104 I N 0.670 120.758 120.570 -0.804 0.000 2.142 104 I HA -0.308 3.877 4.170 0.025 0.000 0.240 104 I C 2.289 178.251 176.117 -0.258 0.000 1.078 104 I CA 1.466 62.434 61.300 -0.553 0.000 1.343 104 I CB -0.263 37.294 38.000 -0.739 0.000 1.046 104 I HN 0.115 nan 8.210 nan 0.000 0.405 105 I N 0.580 121.013 120.570 -0.227 0.000 2.163 105 I HA -0.324 3.860 4.170 0.025 0.000 0.243 105 I C 2.113 178.220 176.117 -0.016 0.000 1.085 105 I CA 1.466 62.719 61.300 -0.077 0.000 1.347 105 I CB -0.506 37.445 38.000 -0.082 0.000 1.044 105 I HN 0.239 nan 8.210 nan 0.000 0.408 106 D N 0.332 120.718 120.400 -0.023 0.000 2.117 106 D HA -0.148 4.507 4.640 0.025 0.000 0.197 106 D C 2.242 178.563 176.300 0.035 0.000 0.987 106 D CA 1.641 55.653 54.000 0.019 0.000 0.829 106 D CB -0.400 40.411 40.800 0.020 0.000 0.961 106 D HN 0.291 nan 8.370 nan 0.000 0.460 107 T N 1.066 115.644 114.554 0.040 0.000 2.777 107 T HA -0.048 4.316 4.350 0.025 0.000 0.266 107 T C 2.244 176.980 174.700 0.062 0.000 1.040 107 T CA 0.478 62.627 62.100 0.082 0.000 1.141 107 T CB -0.222 68.761 68.868 0.192 0.000 0.868 107 T HN 0.118 nan 8.240 nan 0.000 0.444 108 L N 0.138 121.395 121.223 0.055 0.000 2.046 108 L HA -0.084 4.271 4.340 0.025 0.000 0.208 108 L C 2.364 179.279 176.870 0.075 0.000 1.077 108 L CA 0.874 55.760 54.840 0.076 0.000 0.747 108 L CB -0.537 41.592 42.059 0.117 0.000 0.896 108 L HN 0.208 nan 8.230 nan 0.000 0.432 109 L N -0.297 120.965 121.223 0.066 0.000 2.093 109 L HA -0.190 4.165 4.340 0.025 0.000 0.208 109 L C 2.504 179.406 176.870 0.053 0.000 1.085 109 L CA 1.550 56.427 54.840 0.063 0.000 0.755 109 L CB -0.640 41.455 42.059 0.059 0.000 0.904 109 L HN 0.225 nan 8.230 nan 0.000 0.435 110 E N -0.227 120.001 120.200 0.048 0.000 2.118 110 E HA -0.235 4.129 4.350 0.025 0.000 0.195 110 E C 1.622 178.244 176.600 0.035 0.000 0.992 110 E CA 1.231 57.654 56.400 0.039 0.000 0.804 110 E CB 0.103 29.826 29.700 0.038 0.000 0.741 110 E HN 0.388 nan 8.360 nan 0.000 0.458 111 K N -1.042 119.381 120.400 0.038 0.000 2.444 111 K HA 0.106 4.440 4.320 0.025 0.000 0.193 111 K C 0.739 177.362 176.600 0.040 0.000 1.024 111 K CA 0.431 56.736 56.287 0.031 0.000 1.077 111 K CB 0.677 33.191 32.500 0.023 0.000 0.833 111 K HN 0.257 nan 8.250 nan 0.000 0.517 112 G N 2.190 111.020 108.800 0.050 0.000 2.198 112 G HA2 -0.268 3.707 3.960 0.025 0.000 0.260 112 G HA3 -0.268 3.707 3.960 0.025 0.000 0.260 112 G C -0.019 174.925 174.900 0.073 0.000 1.025 112 G CA -0.031 45.103 45.100 0.057 0.000 0.769 112 G HN 0.278 nan 8.290 nan 0.000 0.507 113 I N 1.229 121.852 120.570 0.088 0.000 2.331 113 I HA 0.275 4.460 4.170 0.025 0.000 0.292 113 I C 0.717 176.932 176.117 0.163 0.000 0.998 113 I CA -0.523 60.851 61.300 0.124 0.000 1.267 113 I CB 1.524 39.600 38.000 0.128 0.000 1.386 113 I HN -0.011 nan 8.210 nan 0.000 0.476 114 T N 8.350 123.018 114.554 0.190 0.000 2.779 114 T HA 0.208 4.573 4.350 0.025 0.000 0.296 114 T C -2.312 172.572 174.700 0.308 0.000 0.938 114 T CA -0.918 61.314 62.100 0.219 0.000 1.119 114 T CB 0.355 69.377 68.868 0.257 0.000 0.891 114 T HN 0.362 nan 8.240 nan 0.000 0.526 115 P HA 0.356 nan 4.420 nan 0.000 0.286 115 P C -1.044 176.287 177.300 0.051 0.000 1.269 115 P CA -0.479 62.754 63.100 0.222 0.000 0.787 115 P CB 0.473 32.269 31.700 0.159 0.000 0.920 116 F N 2.113 121.924 119.950 -0.232 0.000 2.402 116 F HA 0.265 4.807 4.527 0.024 0.000 0.355 116 F C 0.215 175.605 175.800 -0.685 0.000 1.123 116 F CA -0.944 56.801 58.000 -0.425 0.000 1.021 116 F CB 1.731 40.476 39.000 -0.426 0.000 1.160 116 F HN -0.019 nan 8.300 nan 0.000 0.451 117 V N 3.370 122.840 119.914 -0.740 0.000 2.370 117 V HA 0.245 4.380 4.120 0.025 0.000 0.279 117 V C 0.000 175.834 176.094 -0.434 0.000 1.029 117 V CA -0.557 61.189 62.300 -0.923 0.000 0.870 117 V CB 1.541 32.633 31.823 -1.218 0.000 0.984 117 V HN 0.670 nan 8.190 nan 0.000 0.451 118 T N 6.860 121.211 114.554 -0.337 0.000 2.729 118 T HA 0.362 4.727 4.350 0.025 0.000 0.296 118 T C 1.432 176.155 174.700 0.038 0.000 0.928 118 T CA -0.099 61.961 62.100 -0.066 0.000 1.045 118 T CB 0.746 69.620 68.868 0.010 0.000 0.902 118 T HN 0.426 nan 8.240 nan 0.000 0.500 119 I N 1.783 122.454 120.570 0.168 0.000 2.315 119 I HA -0.064 4.121 4.170 0.025 0.000 0.248 119 I C 0.389 176.797 176.117 0.485 0.000 1.117 119 I CA 1.206 62.625 61.300 0.199 0.000 1.404 119 I CB 0.098 38.151 38.000 0.089 0.000 1.071 119 I HN 0.555 nan 8.210 nan 0.000 0.419 120 Y N 0.026 120.578 120.300 0.420 0.000 2.349 120 Y HA 0.342 4.908 4.550 0.027 0.000 0.324 120 Y C -0.415 175.731 175.900 0.410 0.000 1.005 120 Y CA -0.986 57.452 58.100 0.562 0.000 1.240 120 Y CB 0.621 39.517 38.460 0.728 0.000 1.117 120 Y HN 0.017 nan 8.280 nan 0.000 0.463 121 H N 6.287 125.242 119.070 -0.193 0.000 2.551 121 H HA 0.221 4.790 4.556 0.022 0.000 0.238 121 H C -0.838 174.249 175.328 -0.402 0.000 1.345 121 H CA -0.155 55.668 56.048 -0.375 0.000 1.105 121 H CB 0.065 29.682 29.762 -0.242 0.000 1.805 121 H HN 0.835 nan 8.280 nan 0.000 0.553 122 W N -0.085 120.719 121.300 -0.827 0.000 1.124 122 W HA -0.206 4.459 4.660 0.009 0.000 0.238 122 W C -0.258 176.294 176.519 0.056 0.000 0.984 122 W CA 0.637 57.721 57.345 -0.436 0.000 0.381 122 W CB -2.047 27.198 29.460 -0.359 0.000 1.990 122 W HN 0.573 nan 8.180 nan 0.000 1.123 123 D N 1.256 121.819 120.400 0.272 0.000 3.110 123 D HA 0.387 5.042 4.640 0.025 0.000 0.254 123 D C 0.386 176.976 176.300 0.483 0.000 1.283 123 D CA -0.348 53.917 54.000 0.441 0.000 0.944 123 D CB -0.460 40.589 40.800 0.416 0.000 1.066 123 D HN 0.079 nan 8.370 nan 0.000 0.496 124 L N 0.960 122.547 121.223 0.607 0.000 2.514 124 L HA 0.178 4.533 4.340 0.025 0.000 0.280 124 L C -2.303 174.586 176.870 0.032 0.000 1.223 124 L CA -1.027 54.045 54.840 0.388 0.000 0.864 124 L CB 0.155 42.391 42.059 0.295 0.000 1.118 124 L HN -0.011 nan 8.230 nan 0.000 0.494 125 P HA -0.060 nan 4.420 nan 0.000 0.264 125 P C 0.119 177.317 177.300 -0.171 0.000 1.193 125 P CA 0.241 63.166 63.100 -0.291 0.000 0.763 125 P CB 0.233 31.554 31.700 -0.631 0.000 0.810 126 F N 5.076 124.927 119.950 -0.165 0.000 2.154 126 F HA -0.267 4.275 4.527 0.025 0.000 0.301 126 F C 2.091 177.779 175.800 -0.186 0.000 1.087 126 F CA 2.085 60.006 58.000 -0.131 0.000 1.274 126 F CB -0.750 38.208 39.000 -0.070 0.000 1.009 126 F HN 0.360 nan 8.300 nan 0.000 0.485 127 A N 0.347 123.040 122.820 -0.212 0.000 1.940 127 A HA -0.170 4.165 4.320 0.025 0.000 0.219 127 A C 2.308 179.604 177.584 -0.480 0.000 1.176 127 A CA 1.923 53.762 52.037 -0.331 0.000 0.631 127 A CB -1.105 17.739 19.000 -0.260 0.000 0.814 127 A HN 0.499 nan 8.150 nan 0.000 0.446 128 L N -1.485 119.406 121.223 -0.552 0.000 2.179 128 L HA -0.146 4.208 4.340 0.025 0.000 0.208 128 L C 2.738 179.350 176.870 -0.430 0.000 1.096 128 L CA 1.325 55.770 54.840 -0.658 0.000 0.779 128 L CB -0.485 41.098 42.059 -0.793 0.000 0.922 128 L HN 0.409 nan 8.230 nan 0.000 0.443 129 Q N 0.946 120.511 119.800 -0.391 0.000 2.181 129 Q HA -0.168 4.187 4.340 0.025 0.000 0.205 129 Q C 2.107 177.898 176.000 -0.350 0.000 0.980 129 Q CA 1.610 57.230 55.803 -0.305 0.000 0.862 129 Q CB -0.350 28.221 28.738 -0.278 0.000 0.905 129 Q HN 0.483 nan 8.270 nan 0.000 0.429 130 L N -0.256 120.658 121.223 -0.515 0.000 2.265 130 L HA -0.133 4.222 4.340 0.025 0.000 0.215 130 L C 1.482 178.218 176.870 -0.225 0.000 1.117 130 L CA 1.185 55.787 54.840 -0.398 0.000 0.782 130 L CB -0.212 41.590 42.059 -0.429 0.000 0.914 130 L HN 0.099 nan 8.230 nan 0.000 0.441 131 K N -0.293 119.983 120.400 -0.206 0.000 2.446 131 K HA 0.255 4.589 4.320 0.025 0.000 0.203 131 K C 1.076 177.725 176.600 0.082 0.000 1.027 131 K CA 0.499 56.750 56.287 -0.059 0.000 1.166 131 K CB 0.724 33.161 32.500 -0.104 0.000 0.869 131 K HN 0.302 nan 8.250 nan 0.000 0.504 132 G N 0.533 109.338 108.800 0.008 0.000 2.213 132 G HA2 -0.260 3.715 3.960 0.025 0.000 0.226 132 G HA3 -0.260 3.715 3.960 0.025 0.000 0.226 132 G C 0.686 175.621 174.900 0.059 0.000 0.992 132 G CA -0.094 45.033 45.100 0.045 0.000 0.632 132 G HN 0.599 nan 8.290 nan 0.000 0.511 133 G N -0.279 108.549 108.800 0.047 0.000 2.611 133 G HA2 -0.347 3.628 3.960 0.025 0.000 0.301 133 G HA3 -0.347 3.628 3.960 0.025 0.000 0.301 133 G C 0.899 175.723 174.900 -0.127 0.000 1.233 133 G CA 1.144 46.201 45.100 -0.072 0.000 0.993 133 G HN 1.098 nan 8.290 nan 0.000 0.553 134 W N 1.355 122.684 121.300 0.048 0.000 2.611 134 W HA 0.341 5.014 4.660 0.022 0.000 0.251 134 W C 2.874 179.308 176.519 -0.141 0.000 1.265 134 W CA 1.096 58.390 57.345 -0.084 0.000 1.295 134 W CB -0.218 29.141 29.460 -0.169 0.000 1.129 134 W HN 0.731 nan 8.180 nan 0.000 0.630 135 A N 0.006 122.859 122.820 0.055 0.000 2.066 135 A HA -0.109 4.226 4.320 0.025 0.000 0.218 135 A C 1.160 178.748 177.584 0.006 0.000 1.157 135 A CA 0.706 52.752 52.037 0.015 0.000 0.670 135 A CB -0.465 18.555 19.000 0.035 0.000 0.804 135 A HN 0.106 nan 8.150 nan 0.000 0.453 136 N N 0.223 118.902 118.700 -0.034 0.000 2.422 136 N HA 0.146 4.901 4.740 0.025 0.000 0.264 136 N C 0.826 176.207 175.510 -0.215 0.000 1.063 136 N CA -0.212 52.774 53.050 -0.107 0.000 0.959 136 N CB 0.562 38.988 38.487 -0.102 0.000 1.087 136 N HN 0.283 nan 8.380 nan 0.000 0.483 137 R N 2.075 122.494 120.500 -0.136 0.000 2.154 137 R HA -0.191 4.164 4.340 0.025 0.000 0.248 137 R C 1.129 177.247 176.300 -0.304 0.000 1.155 137 R CA 1.355 57.371 56.100 -0.140 0.000 0.979 137 R CB 0.079 30.345 30.300 -0.057 0.000 0.869 137 R HN 0.700 nan 8.270 nan 0.000 0.452 138 E N 0.793 120.696 120.200 -0.495 0.000 2.409 138 E HA -0.147 4.218 4.350 0.025 0.000 0.198 138 E C 1.746 177.516 176.600 -1.384 0.000 1.024 138 E CA 0.278 56.215 56.400 -0.772 0.000 0.861 138 E CB -0.055 29.249 29.700 -0.660 0.000 0.788 138 E HN 0.335 nan 8.360 nan 0.000 0.521 139 I N 0.118 119.914 120.570 -1.290 0.000 2.567 139 I HA -0.251 3.934 4.170 0.025 0.000 0.257 139 I C 2.066 178.021 176.117 -0.270 0.000 1.184 139 I CA 0.955 61.723 61.300 -0.887 0.000 1.451 139 I CB -0.033 37.634 38.000 -0.555 0.000 1.089 139 I HN 0.167 nan 8.210 nan 0.000 0.441 140 A N 0.270 122.965 122.820 -0.208 0.000 1.933 140 A HA -0.242 4.093 4.320 0.025 0.000 0.218 140 A C 1.929 179.529 177.584 0.026 0.000 1.175 140 A CA 2.137 54.168 52.037 -0.011 0.000 0.628 140 A CB -0.610 18.373 19.000 -0.028 0.000 0.814 140 A HN 0.442 nan 8.150 nan 0.000 0.444 141 D N -0.929 119.410 120.400 -0.103 0.000 2.097 141 D HA -0.140 4.514 4.640 0.025 0.000 0.197 141 D C 1.857 178.265 176.300 0.180 0.000 0.984 141 D CA 1.037 55.038 54.000 0.001 0.000 0.826 141 D CB -0.401 40.374 40.800 -0.042 0.000 0.973 141 D HN 0.678 nan 8.370 nan 0.000 0.460 142 W N 0.596 121.989 121.300 0.154 0.000 2.358 142 W HA -0.095 4.579 4.660 0.023 0.000 0.303 142 W C 2.274 178.996 176.519 0.338 0.000 1.208 142 W CA -0.046 57.446 57.345 0.245 0.000 1.274 142 W CB -1.621 27.989 29.460 0.250 0.000 1.138 142 W HN -0.031 nan 8.180 nan 0.000 0.515 143 F N 1.200 121.362 119.950 0.354 0.000 2.206 143 F HA 0.018 4.560 4.527 0.024 0.000 0.298 143 F C 2.371 178.155 175.800 -0.027 0.000 1.090 143 F CA 1.864 59.926 58.000 0.103 0.000 1.323 143 F CB -0.663 38.426 39.000 0.149 0.000 1.028 143 F HN -0.160 nan 8.300 nan 0.000 0.492 144 A N -0.006 122.866 122.820 0.086 0.000 1.933 144 A HA -0.156 4.178 4.320 0.025 0.000 0.218 144 A C 2.162 179.659 177.584 -0.144 0.000 1.175 144 A CA 1.731 53.730 52.037 -0.063 0.000 0.628 144 A CB -0.623 18.394 19.000 0.029 0.000 0.814 144 A HN 0.378 nan 8.150 nan 0.000 0.444 145 E N -1.076 119.113 120.200 -0.019 0.000 2.072 145 E HA -0.173 4.192 4.350 0.025 0.000 0.191 145 E C 1.845 178.379 176.600 -0.110 0.000 0.985 145 E CA 1.395 57.783 56.400 -0.020 0.000 0.801 145 E CB -0.625 29.134 29.700 0.100 0.000 0.750 145 E HN 0.778 nan 8.360 nan 0.000 0.452 146 Y N 2.442 122.550 120.300 -0.320 0.000 2.128 146 Y HA -0.260 4.304 4.550 0.024 0.000 0.284 146 Y C 2.585 178.050 175.900 -0.725 0.000 1.154 146 Y CA 1.956 59.725 58.100 -0.551 0.000 1.149 146 Y CB -0.779 37.032 38.460 -1.082 0.000 0.976 146 Y HN 0.067 nan 8.280 nan 0.000 0.505 147 S N 0.395 115.403 115.700 -1.154 0.000 2.370 147 S HA -0.278 4.206 4.470 0.025 0.000 0.226 147 S C 2.297 175.987 174.600 -1.517 0.000 1.033 147 S CA 1.394 58.655 58.200 -1.565 0.000 1.011 147 S CB -0.795 61.557 63.200 -1.413 0.000 0.852 147 S HN 0.598 nan 8.310 nan 0.000 0.457 148 R N 0.705 120.728 120.500 -0.795 0.000 2.091 148 R HA -0.058 4.296 4.340 0.025 0.000 0.238 148 R C 2.172 178.237 176.300 -0.392 0.000 1.136 148 R CA 1.671 57.506 56.100 -0.442 0.000 0.959 148 R CB -0.705 29.480 30.300 -0.193 0.000 0.856 148 R HN 0.414 nan 8.270 nan 0.000 0.437 149 V N 1.536 121.230 119.914 -0.367 0.000 2.282 149 V HA -0.298 3.837 4.120 0.025 0.000 0.249 149 V C 2.378 178.253 176.094 -0.365 0.000 1.057 149 V CA 1.924 64.061 62.300 -0.272 0.000 1.032 149 V CB -0.438 31.298 31.823 -0.143 0.000 0.645 149 V HN 0.361 nan 8.190 nan 0.000 0.447 150 L N -1.440 119.479 121.223 -0.506 0.000 2.056 150 L HA -0.137 4.218 4.340 0.025 0.000 0.207 150 L C 2.524 179.296 176.870 -0.163 0.000 1.078 150 L CA 1.467 56.114 54.840 -0.321 0.000 0.749 150 L CB -0.721 41.176 42.059 -0.270 0.000 0.901 150 L HN 0.253 nan 8.230 nan 0.000 0.433 151 F N 0.699 120.418 119.950 -0.385 0.000 2.134 151 F HA -0.162 4.379 4.527 0.025 0.000 0.299 151 F C 2.571 178.251 175.800 -0.199 0.000 1.097 151 F CA 0.884 58.652 58.000 -0.387 0.000 1.264 151 F CB -0.988 37.740 39.000 -0.453 0.000 1.001 151 F HN 0.117 nan 8.300 nan 0.000 0.479 152 E N -0.134 120.044 120.200 -0.038 0.000 2.110 152 E HA -0.168 4.196 4.350 0.025 0.000 0.193 152 E C 1.947 178.493 176.600 -0.090 0.000 0.988 152 E CA 1.049 57.411 56.400 -0.063 0.000 0.804 152 E CB -0.202 29.444 29.700 -0.090 0.000 0.745 152 E HN 0.412 nan 8.360 nan 0.000 0.458 153 N N -0.501 118.061 118.700 -0.231 0.000 2.290 153 N HA -0.006 4.748 4.740 0.025 0.000 0.179 153 N C 1.174 176.571 175.510 -0.188 0.000 1.016 153 N CA 0.897 53.722 53.050 -0.374 0.000 0.871 153 N CB 0.219 38.213 38.487 -0.821 0.000 0.987 153 N HN 0.159 nan 8.380 nan 0.000 0.431 154 F N -0.759 119.333 119.950 0.236 0.000 2.746 154 F HA 0.316 4.858 4.527 0.025 0.000 0.313 154 F C 2.216 178.248 175.800 0.386 0.000 1.095 154 F CA -0.507 57.677 58.000 0.305 0.000 1.224 154 F CB 0.344 39.574 39.000 0.382 0.000 1.060 154 F HN -0.061 nan 8.300 nan 0.000 0.584 155 G N 0.776 109.883 108.800 0.512 0.000 2.509 155 G HA2 -0.232 3.743 3.960 0.025 0.000 0.218 155 G HA3 -0.232 3.743 3.960 0.025 0.000 0.218 155 G C 1.348 176.391 174.900 0.239 0.000 1.124 155 G CA 1.057 46.413 45.100 0.426 0.000 0.776 155 G HN 0.413 nan 8.290 nan 0.000 0.547 156 D N 0.521 121.032 120.400 0.185 0.000 2.263 156 D HA -0.091 4.564 4.640 0.025 0.000 0.208 156 D C 2.152 178.532 176.300 0.135 0.000 0.971 156 D CA 0.707 54.781 54.000 0.123 0.000 0.867 156 D CB -0.178 40.680 40.800 0.097 0.000 0.929 156 D HN 0.372 nan 8.370 nan 0.000 0.492 157 R N -0.459 120.152 120.500 0.184 0.000 2.276 157 R HA 0.252 4.607 4.340 0.025 0.000 0.195 157 R C 0.137 176.507 176.300 0.116 0.000 0.908 157 R CA -0.042 56.141 56.100 0.139 0.000 1.083 157 R CB 1.191 31.576 30.300 0.141 0.000 1.182 157 R HN -0.047 nan 8.270 nan 0.000 0.608 158 V N 2.747 122.758 119.914 0.162 0.000 2.383 158 V HA 0.179 4.314 4.120 0.025 0.000 0.275 158 V C 0.377 176.563 176.094 0.154 0.000 1.036 158 V CA -0.110 62.180 62.300 -0.017 0.000 0.889 158 V CB 1.622 33.230 31.823 -0.359 0.000 0.985 158 V HN 0.137 nan 8.190 nan 0.000 0.459 159 K N 2.810 123.213 120.400 0.005 0.000 2.402 159 K HA 0.287 4.622 4.320 0.025 0.000 0.204 159 K C -0.186 176.459 176.600 0.075 0.000 1.056 159 K CA 0.013 56.389 56.287 0.149 0.000 1.069 159 K CB 0.490 33.036 32.500 0.077 0.000 0.888 159 K HN 0.606 nan 8.250 nan 0.000 0.546 160 N N 0.196 118.695 118.700 -0.335 0.000 2.491 160 N HA 0.291 5.045 4.740 0.025 0.000 0.274 160 N C -1.545 173.599 175.510 -0.610 0.000 1.023 160 N CA -0.496 52.196 53.050 -0.597 0.000 0.902 160 N CB 0.937 38.459 38.487 -1.608 0.000 1.267 160 N HN -0.061 nan 8.380 nan 0.000 0.503 161 W N 2.160 123.317 121.300 -0.239 0.000 2.844 161 W HA 0.644 5.319 4.660 0.024 0.000 0.340 161 W C -0.566 175.887 176.519 -0.111 0.000 1.093 161 W CA -0.570 56.660 57.345 -0.191 0.000 1.212 161 W CB 1.291 30.593 29.460 -0.264 0.000 1.422 161 W HN 0.134 nan 8.180 nan 0.000 0.515 162 I N 2.126 122.794 120.570 0.163 0.000 2.436 162 I HA 0.175 4.359 4.170 0.025 0.000 0.289 162 I C 1.251 177.438 176.117 0.117 0.000 1.010 162 I CA -0.454 60.884 61.300 0.064 0.000 1.098 162 I CB 2.258 40.284 38.000 0.043 0.000 1.266 162 I HN 0.651 nan 8.210 nan 0.000 0.434 163 T N 4.574 119.190 114.554 0.103 0.000 2.668 163 T HA 0.096 4.461 4.350 0.025 0.000 0.262 163 T C 0.573 175.462 174.700 0.314 0.000 1.045 163 T CA 0.843 63.115 62.100 0.288 0.000 1.152 163 T CB -0.033 69.051 68.868 0.361 0.000 0.864 163 T HN 0.354 nan 8.240 nan 0.000 0.419 164 L N 1.446 122.721 121.223 0.086 0.000 2.408 164 L HA 0.530 4.885 4.340 0.025 0.000 0.268 164 L C -0.919 175.891 176.870 -0.101 0.000 0.986 164 L CA -1.079 53.784 54.840 0.038 0.000 0.820 164 L CB 1.937 43.887 42.059 -0.181 0.000 1.303 164 L HN 0.109 nan 8.230 nan 0.000 0.411 165 N N 2.520 121.190 118.700 -0.051 0.000 2.420 165 N HA 0.145 4.900 4.740 0.025 0.000 0.249 165 N C -0.665 174.832 175.510 -0.021 0.000 1.033 165 N CA 0.009 52.930 53.050 -0.216 0.000 0.944 165 N CB 0.355 38.405 38.487 -0.729 0.000 1.113 165 N HN 0.582 nan 8.380 nan 0.000 0.502 166 E N 1.977 122.111 120.200 -0.110 0.000 2.252 166 E HA -0.164 4.201 4.350 0.025 0.000 0.199 166 E C -1.789 174.758 176.600 -0.088 0.000 1.352 166 E CA 0.107 56.513 56.400 0.010 0.000 0.682 166 E CB -0.638 29.184 29.700 0.204 0.000 1.142 166 E HN 0.665 nan 8.360 nan 0.000 0.367 167 P HA -0.223 nan 4.420 nan 0.000 0.218 167 P C 1.318 178.488 177.300 -0.217 0.000 1.146 167 P CA 1.298 64.107 63.100 -0.485 0.000 0.813 167 P CB -0.094 31.057 31.700 -0.915 0.000 0.778 168 W N 1.071 122.280 121.300 -0.152 0.000 2.338 168 W HA -0.192 4.479 4.660 0.018 0.000 0.304 168 W C 2.047 178.413 176.519 -0.255 0.000 1.212 168 W CA 1.466 58.792 57.345 -0.031 0.000 1.264 168 W CB -0.809 28.651 29.460 0.000 0.000 1.142 168 W HN -0.295 nan 8.180 nan 0.000 0.512 169 V N 0.013 119.880 119.914 -0.077 0.000 2.307 169 V HA -0.306 3.829 4.120 0.025 0.000 0.245 169 V C 2.148 177.842 176.094 -0.667 0.000 1.045 169 V CA 1.775 63.841 62.300 -0.390 0.000 1.024 169 V CB -1.310 30.361 31.823 -0.255 0.000 0.651 169 V HN 0.124 nan 8.190 nan 0.000 0.449 170 V N 0.541 120.074 119.914 -0.635 0.000 2.278 170 V HA -0.340 3.795 4.120 0.025 0.000 0.251 170 V C 2.670 178.537 176.094 -0.378 0.000 1.062 170 V CA 2.455 64.416 62.300 -0.564 0.000 1.038 170 V CB -1.236 30.282 31.823 -0.508 0.000 0.646 170 V HN 0.574 nan 8.190 nan 0.000 0.447 171 A N -0.175 122.372 122.820 -0.454 0.000 1.840 171 A HA -0.076 4.258 4.320 0.025 0.000 0.214 171 A C 2.111 179.384 177.584 -0.519 0.000 1.198 171 A CA 1.733 53.510 52.037 -0.434 0.000 0.608 171 A CB -0.424 18.294 19.000 -0.470 0.000 0.839 171 A HN 0.387 nan 8.150 nan 0.000 0.443 172 I N -0.102 119.909 120.570 -0.931 0.000 2.339 172 I HA -0.089 4.096 4.170 0.025 0.000 0.245 172 I C 2.473 177.902 176.117 -1.147 0.000 1.096 172 I CA 1.019 61.607 61.300 -1.186 0.000 1.408 172 I CB -1.334 35.536 38.000 -1.883 0.000 1.092 172 I HN 0.115 nan 8.210 nan 0.000 0.423 173 V N 1.300 120.577 119.914 -1.062 0.000 2.453 173 V HA -0.084 4.051 4.120 0.025 0.000 0.247 173 V C 2.587 178.379 176.094 -0.504 0.000 1.048 173 V CA 1.834 63.701 62.300 -0.722 0.000 1.049 173 V CB -1.345 30.053 31.823 -0.708 0.000 0.672 173 V HN 0.493 nan 8.190 nan 0.000 0.457 174 G N -1.166 107.342 108.800 -0.487 0.000 2.430 174 G HA2 -0.138 3.837 3.960 0.025 0.000 0.216 174 G HA3 -0.138 3.837 3.960 0.025 0.000 0.216 174 G C 1.170 175.740 174.900 -0.551 0.000 1.146 174 G CA 0.637 45.447 45.100 -0.483 0.000 0.793 174 G HN 0.664 nan 8.290 nan 0.000 0.537 175 H N -2.098 116.780 119.070 -0.320 0.000 3.241 175 H HA 0.350 4.922 4.556 0.028 0.000 0.260 175 H C 1.526 176.727 175.328 -0.212 0.000 1.084 175 H CA -0.253 55.663 56.048 -0.221 0.000 1.203 175 H CB 0.784 30.432 29.762 -0.190 0.000 1.524 175 H HN 0.245 nan 8.280 nan 0.000 0.521 176 L N -1.019 120.079 121.223 -0.208 0.000 2.435 176 L HA 0.182 4.537 4.340 0.025 0.000 0.195 176 L C 1.175 178.059 176.870 0.023 0.000 1.072 176 L CA 1.210 55.957 54.840 -0.154 0.000 0.833 176 L CB -0.344 41.543 42.059 -0.286 0.000 1.081 176 L HN 0.216 nan 8.230 nan 0.000 0.485 177 Y N -0.208 120.017 120.300 -0.126 0.000 2.475 177 Y HA 0.222 4.785 4.550 0.021 0.000 0.289 177 Y C 1.784 177.644 175.900 -0.066 0.000 1.121 177 Y CA 0.093 58.143 58.100 -0.084 0.000 1.257 177 Y CB -0.038 38.359 38.460 -0.106 0.000 1.026 177 Y HN 0.368 nan 8.280 nan 0.000 0.555 178 G N 0.409 109.227 108.800 0.030 0.000 2.168 178 G HA2 -0.301 3.673 3.960 0.025 0.000 0.257 178 G HA3 -0.301 3.673 3.960 0.025 0.000 0.257 178 G C 0.724 175.678 174.900 0.091 0.000 0.997 178 G CA 0.567 45.673 45.100 0.010 0.000 0.708 178 G HN 0.298 nan 8.290 nan 0.000 0.520 179 V N -0.601 119.357 119.914 0.074 0.000 2.951 179 V HA 0.146 4.281 4.120 0.025 0.000 0.255 179 V C 1.305 177.570 176.094 0.286 0.000 1.088 179 V CA 1.569 63.983 62.300 0.189 0.000 1.109 179 V CB -0.223 31.663 31.823 0.106 0.000 0.724 179 V HN 0.664 nan 8.190 nan 0.000 0.471 180 H N -1.419 117.508 119.070 -0.238 0.000 2.710 180 H HA 0.662 5.225 4.556 0.012 0.000 0.361 180 H C 0.241 174.707 175.328 -1.438 0.000 1.175 180 H CA -0.676 55.014 56.048 -0.598 0.000 1.206 180 H CB 1.589 31.167 29.762 -0.306 0.000 1.750 180 H HN 0.311 nan 8.280 nan 0.000 0.553 181 A N 2.152 123.746 122.820 -2.043 0.000 2.531 181 A HA 0.030 4.365 4.320 0.025 0.000 0.236 181 A C -1.696 175.419 177.584 -0.783 0.000 1.062 181 A CA -0.798 50.261 52.037 -1.631 0.000 0.760 181 A CB -0.160 17.874 19.000 -1.609 0.000 0.995 181 A HN 0.587 nan 8.150 nan 0.000 0.501 182 P HA 0.150 nan 4.420 nan 0.000 0.257 182 P C 0.655 177.792 177.300 -0.273 0.000 1.325 182 P CA 0.879 63.744 63.100 -0.392 0.000 0.850 182 P CB 0.022 31.581 31.700 -0.234 0.000 1.324 183 G N 0.279 108.843 108.800 -0.393 0.000 2.248 183 G HA2 -0.246 3.728 3.960 0.025 0.000 0.263 183 G HA3 -0.246 3.728 3.960 0.025 0.000 0.263 183 G C -0.144 174.738 174.900 -0.030 0.000 1.082 183 G CA -0.184 44.891 45.100 -0.042 0.000 0.863 183 G HN 0.264 nan 8.290 nan 0.000 0.495 184 M N -1.022 118.494 119.600 -0.138 0.000 2.598 184 M HA 0.627 5.121 4.480 0.025 0.000 0.317 184 M C 0.724 177.004 176.300 -0.032 0.000 1.201 184 M CA -0.676 54.586 55.300 -0.064 0.000 0.971 184 M CB 1.844 34.410 32.600 -0.056 0.000 1.657 184 M HN 0.127 nan 8.290 nan 0.000 0.470 185 R N 1.303 121.807 120.500 0.007 0.000 2.585 185 R HA 0.286 4.641 4.340 0.025 0.000 0.278 185 R C -1.484 174.831 176.300 0.025 0.000 1.663 185 R CA -0.377 55.735 56.100 0.022 0.000 1.592 185 R CB 0.567 30.890 30.300 0.038 0.000 1.200 185 R HN 0.481 nan 8.270 nan 0.000 0.611 186 D N 2.374 122.788 120.400 0.023 0.000 2.763 186 D HA 0.094 4.749 4.640 0.025 0.000 0.235 186 D C 0.294 176.604 176.300 0.017 0.000 1.334 186 D CA -0.470 53.555 54.000 0.042 0.000 0.950 186 D CB 1.637 42.474 40.800 0.062 0.000 1.433 186 D HN 0.317 nan 8.370 nan 0.000 0.580 187 I N 3.655 124.202 120.570 -0.039 0.000 2.493 187 I HA -0.215 3.970 4.170 0.025 0.000 0.254 187 I C 1.017 177.029 176.117 -0.176 0.000 1.160 187 I CA 0.957 62.125 61.300 -0.221 0.000 1.445 187 I CB 0.156 37.786 38.000 -0.616 0.000 1.086 187 I HN 0.414 nan 8.210 nan 0.000 0.433 188 Y N -0.443 119.787 120.300 -0.116 0.000 2.220 188 Y HA -0.161 4.403 4.550 0.024 0.000 0.291 188 Y C 2.437 178.351 175.900 0.022 0.000 1.129 188 Y CA 1.297 59.408 58.100 0.018 0.000 1.161 188 Y CB -0.929 37.552 38.460 0.034 0.000 0.997 188 Y HN -0.070 nan 8.280 nan 0.000 0.522 189 V N -0.078 119.927 119.914 0.151 0.000 2.343 189 V HA -0.337 3.797 4.120 0.025 0.000 0.247 189 V C 2.520 178.576 176.094 -0.064 0.000 1.051 189 V CA 1.761 64.093 62.300 0.054 0.000 1.036 189 V CB -1.382 30.484 31.823 0.071 0.000 0.654 189 V HN 0.461 nan 8.190 nan 0.000 0.451 190 A N -0.585 122.176 122.820 -0.098 0.000 1.902 190 A HA -0.187 4.148 4.320 0.025 0.000 0.217 190 A C 2.024 179.370 177.584 -0.396 0.000 1.181 190 A CA 1.860 53.723 52.037 -0.290 0.000 0.623 190 A CB -0.704 18.085 19.000 -0.353 0.000 0.818 190 A HN 0.495 nan 8.150 nan 0.000 0.443 191 F N -0.475 119.387 119.950 -0.147 0.000 2.325 191 F HA 0.002 4.545 4.527 0.027 0.000 0.299 191 F C 2.501 178.251 175.800 -0.083 0.000 1.090 191 F CA 1.151 59.068 58.000 -0.139 0.000 1.392 191 F CB -0.107 38.788 39.000 -0.174 0.000 1.053 191 F HN 0.087 nan 8.300 nan 0.000 0.521 192 R N -0.062 120.490 120.500 0.086 0.000 2.092 192 R HA -0.081 4.274 4.340 0.025 0.000 0.231 192 R C 2.438 178.770 176.300 0.053 0.000 1.119 192 R CA 1.055 57.212 56.100 0.095 0.000 0.970 192 R CB -0.599 29.752 30.300 0.084 0.000 0.864 192 R HN 0.249 nan 8.270 nan 0.000 0.440 193 A N 0.637 123.399 122.820 -0.097 0.000 1.902 193 A HA -0.112 4.223 4.320 0.025 0.000 0.217 193 A C 2.309 179.832 177.584 -0.102 0.000 1.181 193 A CA 1.282 53.222 52.037 -0.161 0.000 0.623 193 A CB -0.549 18.149 19.000 -0.504 0.000 0.818 193 A HN 0.106 nan 8.150 nan 0.000 0.443 194 V N -0.456 119.393 119.914 -0.109 0.000 2.282 194 V HA -0.327 3.808 4.120 0.025 0.000 0.249 194 V C 2.504 178.725 176.094 0.211 0.000 1.057 194 V CA 2.675 64.998 62.300 0.038 0.000 1.032 194 V CB -0.962 30.808 31.823 -0.088 0.000 0.645 194 V HN 0.828 nan 8.190 nan 0.000 0.447 195 H N 0.585 119.732 119.070 0.127 0.000 2.357 195 H HA -0.088 4.483 4.556 0.024 0.000 0.301 195 H C 2.224 177.651 175.328 0.166 0.000 1.082 195 H CA 1.920 58.101 56.048 0.222 0.000 1.342 195 H CB -0.086 29.803 29.762 0.213 0.000 1.389 195 H HN 0.354 nan 8.280 nan 0.000 0.511 196 N N 0.101 118.876 118.700 0.124 0.000 2.244 196 N HA -0.105 4.650 4.740 0.025 0.000 0.183 196 N C 2.045 177.612 175.510 0.095 0.000 1.016 196 N CA 0.828 53.931 53.050 0.088 0.000 0.866 196 N CB -0.213 38.363 38.487 0.148 0.000 0.980 196 N HN 0.366 nan 8.380 nan 0.000 0.430 197 L N 0.602 121.834 121.223 0.016 0.000 2.046 197 L HA -0.125 4.230 4.340 0.025 0.000 0.208 197 L C 2.249 179.087 176.870 -0.052 0.000 1.077 197 L CA 0.881 55.605 54.840 -0.194 0.000 0.747 197 L CB -0.391 41.442 42.059 -0.377 0.000 0.896 197 L HN 0.116 nan 8.230 nan 0.000 0.432 198 L N -0.831 120.432 121.223 0.066 0.000 2.017 198 L HA -0.216 4.139 4.340 0.025 0.000 0.208 198 L C 2.842 179.746 176.870 0.056 0.000 1.073 198 L CA 1.322 56.224 54.840 0.103 0.000 0.745 198 L CB -0.412 41.706 42.059 0.098 0.000 0.894 198 L HN 0.190 nan 8.230 nan 0.000 0.432 199 R N -0.332 120.140 120.500 -0.046 0.000 2.081 199 R HA -0.144 4.211 4.340 0.025 0.000 0.235 199 R C 2.391 178.711 176.300 0.033 0.000 1.131 199 R CA 1.332 57.409 56.100 -0.038 0.000 0.960 199 R CB -0.505 29.746 30.300 -0.082 0.000 0.856 199 R HN 0.364 nan 8.270 nan 0.000 0.436 200 A N 0.618 123.474 122.820 0.061 0.000 1.873 200 A HA -0.227 4.108 4.320 0.025 0.000 0.215 200 A C 1.975 179.657 177.584 0.164 0.000 1.186 200 A CA 1.785 53.896 52.037 0.124 0.000 0.616 200 A CB -0.766 18.279 19.000 0.075 0.000 0.823 200 A HN 0.508 nan 8.150 nan 0.000 0.442 201 H N 0.179 119.230 119.070 -0.032 0.000 2.319 201 H HA -0.049 4.522 4.556 0.025 0.000 0.297 201 H C 2.045 177.416 175.328 0.072 0.000 1.097 201 H CA 2.435 58.499 56.048 0.027 0.000 1.285 201 H CB -0.347 29.374 29.762 -0.069 0.000 1.368 201 H HN 0.358 nan 8.280 nan 0.000 0.495 202 A N 1.164 123.888 122.820 -0.159 0.000 1.902 202 A HA -0.134 4.201 4.320 0.025 0.000 0.217 202 A C 2.431 179.947 177.584 -0.115 0.000 1.181 202 A CA 1.391 53.314 52.037 -0.190 0.000 0.623 202 A CB -0.386 18.605 19.000 -0.014 0.000 0.818 202 A HN 0.383 nan 8.150 nan 0.000 0.443 203 R N -0.324 120.167 120.500 -0.014 0.000 2.081 203 R HA -0.095 4.260 4.340 0.025 0.000 0.235 203 R C 2.430 178.749 176.300 0.032 0.000 1.131 203 R CA 1.416 57.530 56.100 0.023 0.000 0.960 203 R CB -1.078 29.263 30.300 0.069 0.000 0.856 203 R HN 0.536 nan 8.270 nan 0.000 0.436 204 A N 0.607 123.471 122.820 0.073 0.000 1.902 204 A HA -0.110 4.225 4.320 0.025 0.000 0.217 204 A C 2.471 180.095 177.584 0.066 0.000 1.181 204 A CA 1.570 53.653 52.037 0.077 0.000 0.623 204 A CB -0.563 18.518 19.000 0.135 0.000 0.818 204 A HN 0.110 nan 8.150 nan 0.000 0.443 205 V N 0.414 120.255 119.914 -0.121 0.000 2.407 205 V HA -0.274 3.861 4.120 0.025 0.000 0.248 205 V C 2.532 178.607 176.094 -0.031 0.000 1.055 205 V CA 2.364 64.573 62.300 -0.151 0.000 1.049 205 V CB -0.697 30.950 31.823 -0.295 0.000 0.662 205 V HN 0.729 nan 8.190 nan 0.000 0.455 206 K N -0.029 120.349 120.400 -0.036 0.000 2.057 206 K HA -0.177 4.157 4.320 0.025 0.000 0.207 206 K C 2.158 178.759 176.600 0.001 0.000 1.049 206 K CA 1.848 58.125 56.287 -0.017 0.000 0.931 206 K CB -0.296 32.192 32.500 -0.019 0.000 0.714 206 K HN 0.304 nan 8.250 nan 0.000 0.440 207 V N 0.756 120.694 119.914 0.040 0.000 2.667 207 V HA -0.139 3.995 4.120 0.025 0.000 0.252 207 V C 1.812 177.923 176.094 0.028 0.000 1.065 207 V CA 1.317 63.649 62.300 0.053 0.000 1.083 207 V CB -0.551 31.317 31.823 0.074 0.000 0.692 207 V HN 0.424 nan 8.190 nan 0.000 0.468 208 F N 1.557 121.374 119.950 -0.222 0.000 2.126 208 F HA -0.149 4.393 4.527 0.026 0.000 0.299 208 F C 2.400 177.942 175.800 -0.430 0.000 1.096 208 F CA 1.718 59.291 58.000 -0.711 0.000 1.255 208 F CB -0.242 38.248 39.000 -0.851 0.000 0.997 208 F HN 0.116 nan 8.300 nan 0.000 0.479 209 R N 0.788 121.189 120.500 -0.165 0.000 2.152 209 R HA -0.113 4.241 4.340 0.025 0.000 0.232 209 R C 1.932 178.105 176.300 -0.213 0.000 1.117 209 R CA 1.369 57.356 56.100 -0.188 0.000 0.981 209 R CB -1.008 29.251 30.300 -0.069 0.000 0.870 209 R HN 0.495 nan 8.270 nan 0.000 0.451 210 E N -0.481 119.611 120.200 -0.180 0.000 2.230 210 E HA -0.054 4.311 4.350 0.025 0.000 0.192 210 E C 1.277 177.764 176.600 -0.188 0.000 0.987 210 E CA 1.479 57.791 56.400 -0.146 0.000 0.841 210 E CB 0.246 29.894 29.700 -0.088 0.000 0.783 210 E HN 0.458 nan 8.360 nan 0.000 0.481 211 T N -2.911 111.472 114.554 -0.285 0.000 2.964 211 T HA 0.148 4.513 4.350 0.025 0.000 0.249 211 T C 0.709 175.166 174.700 -0.406 0.000 1.000 211 T CA -0.230 61.708 62.100 -0.270 0.000 0.992 211 T CB 0.526 69.306 68.868 -0.147 0.000 1.087 211 T HN -0.109 nan 8.240 nan 0.000 0.489 212 V N 2.250 121.721 119.914 -0.740 0.000 2.383 212 V HA 0.399 4.533 4.120 0.025 0.000 0.261 212 V C 0.698 176.354 176.094 -0.730 0.000 0.987 212 V CA -0.891 60.919 62.300 -0.816 0.000 0.853 212 V CB 0.818 31.861 31.823 -1.299 0.000 1.095 212 V HN 0.272 nan 8.190 nan 0.000 0.461 213 K N 1.399 121.563 120.400 -0.393 0.000 2.362 213 K HA -0.084 4.251 4.320 0.025 0.000 0.200 213 K C 1.202 177.694 176.600 -0.181 0.000 1.046 213 K CA 1.375 57.502 56.287 -0.268 0.000 0.952 213 K CB 0.171 32.570 32.500 -0.169 0.000 0.753 213 K HN 0.775 nan 8.250 nan 0.000 0.466 214 D N -0.504 119.802 120.400 -0.158 0.000 2.368 214 D HA 0.038 4.692 4.640 0.025 0.000 0.218 214 D C 0.628 176.921 176.300 -0.012 0.000 1.112 214 D CA -0.199 53.764 54.000 -0.062 0.000 0.834 214 D CB 0.096 40.877 40.800 -0.032 0.000 0.953 214 D HN 0.025 nan 8.370 nan 0.000 0.505 215 G N -0.317 108.450 108.800 -0.054 0.000 2.552 215 G HA2 0.574 4.549 3.960 0.025 0.000 0.318 215 G HA3 0.574 4.549 3.960 0.025 0.000 0.318 215 G C -0.692 174.439 174.900 0.385 0.000 1.240 215 G CA -0.843 44.373 45.100 0.194 0.000 1.002 215 G HN 0.005 nan 8.290 nan 0.000 0.493 216 K N -0.475 120.202 120.400 0.461 0.000 2.378 216 K HA 0.561 4.896 4.320 0.025 0.000 0.252 216 K C -1.380 175.334 176.600 0.189 0.000 0.931 216 K CA -0.540 55.961 56.287 0.356 0.000 0.794 216 K CB 2.834 35.521 32.500 0.312 0.000 1.181 216 K HN 0.378 nan 8.250 nan 0.000 0.425 217 I N 0.947 121.456 120.570 -0.101 0.000 2.647 217 I HA 0.640 4.825 4.170 0.025 0.000 0.295 217 I C -0.569 175.181 176.117 -0.612 0.000 1.078 217 I CA -0.241 60.775 61.300 -0.474 0.000 1.048 217 I CB 1.947 39.247 38.000 -1.166 0.000 1.239 217 I HN 0.781 nan 8.210 nan 0.000 0.421 218 G N 6.163 114.403 108.800 -0.933 0.000 2.911 218 G HA2 0.676 4.651 3.960 0.025 0.000 0.299 218 G HA3 0.676 4.651 3.960 0.025 0.000 0.299 218 G C -1.954 172.593 174.900 -0.589 0.000 1.283 218 G CA -0.584 43.765 45.100 -1.252 0.000 0.805 218 G HN 0.700 nan 8.290 nan 0.000 0.548 219 I N -0.893 119.346 120.570 -0.552 0.000 2.841 219 I HA 0.600 4.785 4.170 0.025 0.000 0.298 219 I C -1.536 174.136 176.117 -0.740 0.000 1.304 219 I CA -0.872 60.105 61.300 -0.538 0.000 1.019 219 I CB 2.245 39.862 38.000 -0.639 0.000 1.282 219 I HN 0.380 nan 8.210 nan 0.000 0.432 220 V N 6.855 126.304 119.914 -0.775 0.000 2.495 220 V HA 0.546 4.681 4.120 0.025 0.000 0.298 220 V C -0.912 174.710 176.094 -0.785 0.000 1.031 220 V CA -0.297 61.641 62.300 -0.605 0.000 0.871 220 V CB 1.667 33.332 31.823 -0.262 0.000 0.988 220 V HN 0.470 nan 8.190 nan 0.000 0.432 221 F N 3.856 123.821 119.950 0.025 0.000 2.532 221 F HA 0.488 5.029 4.527 0.023 0.000 0.321 221 F C 0.634 176.498 175.800 0.106 0.000 1.089 221 F CA -0.991 57.035 58.000 0.044 0.000 0.926 221 F CB 1.552 40.635 39.000 0.139 0.000 1.168 221 F HN 0.551 nan 8.300 nan 0.000 0.459 222 N N 2.555 121.420 118.700 0.275 0.000 2.508 222 N HA 0.200 4.955 4.740 0.025 0.000 0.264 222 N C -1.255 174.371 175.510 0.193 0.000 1.216 222 N CA -0.180 52.991 53.050 0.200 0.000 0.943 222 N CB 0.886 39.452 38.487 0.131 0.000 1.113 222 N HN 0.667 nan 8.380 nan 0.000 0.447 223 N N -0.618 118.202 118.700 0.201 0.000 2.308 223 N HA 0.422 5.177 4.740 0.025 0.000 0.283 223 N C -0.966 174.639 175.510 0.158 0.000 1.105 223 N CA -0.680 52.514 53.050 0.239 0.000 0.840 223 N CB 2.351 41.103 38.487 0.442 0.000 1.633 223 N HN 0.753 nan 8.380 nan 0.000 0.476 224 G N -0.022 108.790 108.800 0.019 0.000 2.533 224 G HA2 0.396 4.370 3.960 0.025 0.000 0.304 224 G HA3 0.396 4.370 3.960 0.025 0.000 0.304 224 G C -1.791 172.928 174.900 -0.301 0.000 1.263 224 G CA -0.273 44.660 45.100 -0.279 0.000 0.964 224 G HN 0.416 nan 8.290 nan 0.000 0.479 225 Y N 1.768 121.886 120.300 -0.303 0.000 2.477 225 Y HA 0.589 5.153 4.550 0.023 0.000 0.349 225 Y C -0.981 174.601 175.900 -0.530 0.000 0.977 225 Y CA -2.204 55.686 58.100 -0.350 0.000 1.214 225 Y CB -0.111 38.297 38.460 -0.086 0.000 1.124 225 Y HN 0.255 nan 8.280 nan 0.000 0.521 226 F N 4.559 124.336 119.950 -0.288 0.000 2.410 226 F HA 0.428 4.969 4.527 0.022 0.000 0.349 226 F C 0.258 175.737 175.800 -0.537 0.000 1.117 226 F CA -0.441 57.394 58.000 -0.275 0.000 1.104 226 F CB 1.037 40.008 39.000 -0.048 0.000 1.122 226 F HN 0.360 nan 8.300 nan 0.000 0.483 227 E N 4.436 124.480 120.200 -0.260 0.000 2.288 227 E HA 0.348 4.713 4.350 0.025 0.000 0.268 227 E C -2.641 173.923 176.600 -0.060 0.000 0.885 227 E CA -2.355 53.874 56.400 -0.285 0.000 0.767 227 E CB 2.435 31.897 29.700 -0.396 0.000 1.220 227 E HN 0.207 nan 8.360 nan 0.000 0.427 228 P HA 0.089 nan 4.420 nan 0.000 0.285 228 P C -0.187 177.130 177.300 0.029 0.000 1.259 228 P CA -0.017 63.099 63.100 0.026 0.000 0.794 228 P CB 1.532 33.250 31.700 0.029 0.000 0.940 229 A N 3.119 125.970 122.820 0.052 0.000 2.015 229 A HA 0.027 4.362 4.320 0.025 0.000 0.219 229 A C 1.114 178.723 177.584 0.041 0.000 1.163 229 A CA 1.664 53.732 52.037 0.051 0.000 0.646 229 A CB -0.631 18.407 19.000 0.064 0.000 0.806 229 A HN 0.757 nan 8.150 nan 0.000 0.448 230 S N -2.510 113.213 115.700 0.040 0.000 2.688 230 S HA 0.432 4.917 4.470 0.025 0.000 0.275 230 S C -0.204 174.413 174.600 0.029 0.000 1.175 230 S CA -0.298 57.922 58.200 0.033 0.000 0.818 230 S CB 0.637 63.856 63.200 0.033 0.000 1.157 230 S HN 0.187 nan 8.310 nan 0.000 0.482 231 E N 0.342 120.557 120.200 0.024 0.000 2.502 231 E HA 0.107 4.472 4.350 0.025 0.000 0.194 231 E C -0.263 176.345 176.600 0.014 0.000 1.062 231 E CA 0.022 56.435 56.400 0.022 0.000 0.867 231 E CB 0.011 29.723 29.700 0.021 0.000 0.888 231 E HN 0.383 nan 8.360 nan 0.000 0.510 232 K N 1.332 121.739 120.400 0.012 0.000 2.489 232 K HA -0.079 4.256 4.320 0.025 0.000 0.278 232 K C 0.957 177.549 176.600 -0.013 0.000 1.000 232 K CA 0.110 56.395 56.287 -0.003 0.000 1.012 232 K CB 0.625 33.123 32.500 -0.003 0.000 0.903 232 K HN 0.095 nan 8.250 nan 0.000 0.485 233 E N 3.084 123.265 120.200 -0.032 0.000 2.097 233 E HA -0.290 4.075 4.350 0.025 0.000 0.196 233 E C 1.561 178.122 176.600 -0.066 0.000 1.000 233 E CA 1.943 58.319 56.400 -0.040 0.000 0.804 233 E CB 0.189 29.858 29.700 -0.052 0.000 0.740 233 E HN 0.692 nan 8.360 nan 0.000 0.454 234 E N 0.038 120.163 120.200 -0.126 0.000 2.110 234 E HA -0.237 4.127 4.350 0.025 0.000 0.193 234 E C 1.366 177.948 176.600 -0.031 0.000 0.988 234 E CA 1.506 57.776 56.400 -0.217 0.000 0.804 234 E CB -0.148 29.252 29.700 -0.501 0.000 0.745 234 E HN 0.252 nan 8.360 nan 0.000 0.458 235 D N 1.090 121.505 120.400 0.026 0.000 2.137 235 D HA -0.015 4.640 4.640 0.025 0.000 0.202 235 D C 2.167 178.505 176.300 0.063 0.000 0.970 235 D CA 0.819 54.865 54.000 0.076 0.000 0.837 235 D CB -0.140 40.701 40.800 0.068 0.000 0.981 235 D HN 0.298 nan 8.370 nan 0.000 0.475 236 I N 0.575 121.170 120.570 0.041 0.000 2.286 236 I HA -0.206 3.979 4.170 0.025 0.000 0.248 236 I C 2.566 178.721 176.117 0.063 0.000 1.115 236 I CA 0.800 62.130 61.300 0.050 0.000 1.392 236 I CB -0.148 37.877 38.000 0.042 0.000 1.065 236 I HN -0.087 nan 8.210 nan 0.000 0.418 237 R N 1.210 121.738 120.500 0.046 0.000 2.092 237 R HA -0.148 4.206 4.340 0.025 0.000 0.231 237 R C 2.404 178.769 176.300 0.108 0.000 1.119 237 R CA 1.419 57.556 56.100 0.061 0.000 0.970 237 R CB -0.193 30.113 30.300 0.011 0.000 0.864 237 R HN 0.353 nan 8.270 nan 0.000 0.440 238 A N 0.297 123.183 122.820 0.111 0.000 1.902 238 A HA -0.121 4.214 4.320 0.025 0.000 0.217 238 A C 2.239 179.893 177.584 0.117 0.000 1.181 238 A CA 1.623 53.739 52.037 0.132 0.000 0.623 238 A CB -0.617 18.459 19.000 0.127 0.000 0.818 238 A HN 0.217 nan 8.150 nan 0.000 0.443 239 V N -0.098 119.871 119.914 0.092 0.000 2.287 239 V HA -0.299 3.835 4.120 0.025 0.000 0.248 239 V C 2.655 178.811 176.094 0.103 0.000 1.053 239 V CA 2.468 64.815 62.300 0.079 0.000 1.027 239 V CB -0.803 31.070 31.823 0.084 0.000 0.646 239 V HN 0.662 nan 8.190 nan 0.000 0.447 240 R N -0.823 119.761 120.500 0.140 0.000 2.081 240 R HA -0.206 4.148 4.340 0.025 0.000 0.235 240 R C 2.218 178.611 176.300 0.154 0.000 1.131 240 R CA 2.040 58.246 56.100 0.176 0.000 0.960 240 R CB -0.416 29.978 30.300 0.157 0.000 0.856 240 R HN 0.511 nan 8.270 nan 0.000 0.436 241 F N 0.451 120.406 119.950 0.008 0.000 2.102 241 F HA -0.211 4.330 4.527 0.023 0.000 0.298 241 F C 1.928 177.687 175.800 -0.068 0.000 1.105 241 F CA 1.438 59.414 58.000 -0.039 0.000 1.239 241 F CB -0.097 38.840 39.000 -0.106 0.000 0.991 241 F HN -0.010 nan 8.300 nan 0.000 0.474 242 M N -0.310 119.137 119.600 -0.255 0.000 2.159 242 M HA -0.200 4.295 4.480 0.025 0.000 0.263 242 M C 2.276 178.262 176.300 -0.523 0.000 1.063 242 M CA 1.865 56.782 55.300 -0.638 0.000 1.110 242 M CB -1.871 30.045 32.600 -1.139 0.000 1.374 242 M HN 0.374 nan 8.290 nan 0.000 0.411 243 H N 0.461 119.378 119.070 -0.255 0.000 2.357 243 H HA -0.078 4.493 4.556 0.024 0.000 0.301 243 H C 1.956 177.204 175.328 -0.135 0.000 1.082 243 H CA 2.015 58.064 56.048 0.002 0.000 1.342 243 H CB 0.013 29.899 29.762 0.207 0.000 1.389 243 H HN 0.450 nan 8.280 nan 0.000 0.511 244 Q N -1.422 118.235 119.800 -0.238 0.000 2.172 244 Q HA -0.092 4.263 4.340 0.025 0.000 0.200 244 Q C 1.705 177.547 176.000 -0.263 0.000 0.964 244 Q CA 1.206 56.844 55.803 -0.274 0.000 0.855 244 Q CB -0.029 28.654 28.738 -0.091 0.000 0.918 244 Q HN 0.451 nan 8.270 nan 0.000 0.444 245 F N 1.244 120.840 119.950 -0.590 0.000 2.188 245 F HA 0.037 4.579 4.527 0.025 0.000 0.289 245 F C 1.449 177.005 175.800 -0.407 0.000 1.082 245 F CA 1.084 58.784 58.000 -0.500 0.000 1.282 245 F CB -0.044 38.404 39.000 -0.920 0.000 1.060 245 F HN -0.071 nan 8.300 nan 0.000 0.493 246 N N 0.016 118.272 118.700 -0.741 0.000 2.415 246 N HA -0.005 4.750 4.740 0.025 0.000 0.176 246 N C -0.010 175.062 175.510 -0.730 0.000 1.042 246 N CA 0.317 52.642 53.050 -1.208 0.000 0.902 246 N CB -0.122 37.891 38.487 -0.791 0.000 0.986 246 N HN 0.181 nan 8.380 nan 0.000 0.447 247 N N -0.499 117.959 118.700 -0.404 0.000 2.604 247 N HA 0.074 4.829 4.740 0.025 0.000 0.297 247 N C 0.914 176.209 175.510 -0.358 0.000 1.266 247 N CA -0.507 52.379 53.050 -0.273 0.000 0.961 247 N CB -0.093 38.266 38.487 -0.215 0.000 1.166 247 N HN 0.054 nan 8.380 nan 0.000 0.601 248 Y N -0.856 119.382 120.300 -0.102 0.000 2.228 248 Y HA -0.009 4.556 4.550 0.024 0.000 0.285 248 Y C -1.227 174.432 175.900 -0.402 0.000 1.178 248 Y CA 1.000 58.868 58.100 -0.386 0.000 1.202 248 Y CB -2.247 36.075 38.460 -0.230 0.000 0.974 248 Y HN 0.440 nan 8.280 nan 0.000 0.527 249 P HA -0.172 nan 4.420 nan 0.000 0.220 249 P C 1.845 179.040 177.300 -0.175 0.000 1.148 249 P CA 1.240 64.261 63.100 -0.133 0.000 0.803 249 P CB -0.103 31.500 31.700 -0.162 0.000 0.782 250 L N -1.709 119.360 121.223 -0.256 0.000 2.081 250 L HA -0.157 4.198 4.340 0.025 0.000 0.212 250 L C 1.698 178.255 176.870 -0.521 0.000 1.080 250 L CA 2.075 56.728 54.840 -0.312 0.000 0.754 250 L CB -1.050 40.756 42.059 -0.422 0.000 0.893 250 L HN -0.103 nan 8.230 nan 0.000 0.433 251 F N -2.183 117.633 119.950 -0.223 0.000 2.559 251 F HA 0.154 4.695 4.527 0.024 0.000 0.286 251 F C 2.011 177.615 175.800 -0.327 0.000 1.108 251 F CA 0.235 58.086 58.000 -0.249 0.000 1.436 251 F CB -0.287 38.557 39.000 -0.260 0.000 1.130 251 F HN -0.139 nan 8.300 nan 0.000 0.584 252 L N -0.270 120.755 121.223 -0.331 0.000 2.240 252 L HA -0.096 4.258 4.340 0.025 0.000 0.211 252 L C 1.918 178.494 176.870 -0.489 0.000 1.106 252 L CA 0.821 55.391 54.840 -0.450 0.000 0.793 252 L CB -0.584 41.058 42.059 -0.694 0.000 0.927 252 L HN 0.151 nan 8.230 nan 0.000 0.446 253 N N 0.057 118.588 118.700 -0.282 0.000 2.084 253 N HA -0.134 4.620 4.740 0.025 0.000 0.190 253 N C -0.917 174.570 175.510 -0.038 0.000 1.030 253 N CA 1.508 54.572 53.050 0.023 0.000 0.849 253 N CB -0.599 37.976 38.487 0.146 0.000 1.012 253 N HN 0.073 nan 8.380 nan 0.000 0.423 254 P HA -0.098 nan 4.420 nan 0.000 0.214 254 P C 1.190 178.420 177.300 -0.116 0.000 1.163 254 P CA 1.142 64.127 63.100 -0.192 0.000 0.883 254 P CB 0.074 31.577 31.700 -0.329 0.000 0.788 255 I N -2.853 117.629 120.570 -0.146 0.000 2.226 255 I HA -0.257 3.928 4.170 0.025 0.000 0.245 255 I C 2.044 178.001 176.117 -0.267 0.000 1.100 255 I CA 1.693 62.864 61.300 -0.215 0.000 1.374 255 I CB -0.423 37.393 38.000 -0.308 0.000 1.057 255 I HN -0.020 nan 8.210 nan 0.000 0.413 256 Y N -0.246 120.027 120.300 -0.045 0.000 2.476 256 Y HA 0.110 4.675 4.550 0.024 0.000 0.283 256 Y C 2.188 178.136 175.900 0.080 0.000 1.109 256 Y CA 0.380 58.504 58.100 0.040 0.000 1.246 256 Y CB 0.301 38.826 38.460 0.109 0.000 1.068 256 Y HN -0.073 nan 8.280 nan 0.000 0.552 257 R N -1.144 119.479 120.500 0.205 0.000 2.487 257 R HA 0.263 4.618 4.340 0.025 0.000 0.272 257 R C 1.045 177.396 176.300 0.085 0.000 0.928 257 R CA 0.577 56.774 56.100 0.162 0.000 1.077 257 R CB 1.078 31.502 30.300 0.207 0.000 1.265 257 R HN 0.264 nan 8.270 nan 0.000 0.537 258 G N 1.822 110.644 108.800 0.038 0.000 2.143 258 G HA2 -0.256 3.719 3.960 0.025 0.000 0.248 258 G HA3 -0.256 3.719 3.960 0.025 0.000 0.248 258 G C -0.413 174.492 174.900 0.008 0.000 0.991 258 G CA 0.656 45.761 45.100 0.009 0.000 0.689 258 G HN 0.376 nan 8.290 nan 0.000 0.522 259 D N -2.052 118.347 120.400 -0.002 0.000 2.653 259 D HA 0.480 5.135 4.640 0.025 0.000 0.258 259 D C -0.241 176.026 176.300 -0.055 0.000 1.252 259 D CA -0.665 53.349 54.000 0.024 0.000 0.777 259 D CB 0.582 41.459 40.800 0.129 0.000 1.339 259 D HN -0.053 nan 8.370 nan 0.000 0.422 260 Y N 0.555 120.927 120.300 0.121 0.000 2.426 260 Y HA 0.257 4.822 4.550 0.025 0.000 0.344 260 Y C -1.354 174.576 175.900 0.050 0.000 1.256 260 Y CA -0.866 57.249 58.100 0.027 0.000 1.451 260 Y CB -0.142 38.283 38.460 -0.058 0.000 1.342 260 Y HN 0.090 nan 8.280 nan 0.000 0.600 261 P HA -0.038 nan 4.420 nan 0.000 0.269 261 P C 0.641 178.025 177.300 0.141 0.000 1.215 261 P CA -0.025 63.166 63.100 0.153 0.000 0.780 261 P CB 0.638 32.404 31.700 0.110 0.000 0.898 262 E N 2.049 122.322 120.200 0.122 0.000 2.065 262 E HA -0.216 4.149 4.350 0.025 0.000 0.201 262 E C 1.268 177.934 176.600 0.110 0.000 1.016 262 E CA 1.557 58.020 56.400 0.105 0.000 0.818 262 E CB -0.322 29.432 29.700 0.090 0.000 0.749 262 E HN 0.374 nan 8.360 nan 0.000 0.453 263 L N 0.420 121.726 121.223 0.137 0.000 2.313 263 L HA -0.075 4.280 4.340 0.025 0.000 0.214 263 L C 2.459 179.488 176.870 0.265 0.000 1.119 263 L CA 0.111 55.073 54.840 0.203 0.000 0.809 263 L CB -0.015 42.209 42.059 0.275 0.000 0.933 263 L HN 0.110 nan 8.230 nan 0.000 0.449 264 V N 0.150 120.174 119.914 0.183 0.000 2.323 264 V HA -0.240 3.895 4.120 0.025 0.000 0.244 264 V C 2.389 178.510 176.094 0.045 0.000 1.041 264 V CA 1.382 63.786 62.300 0.174 0.000 1.025 264 V CB -0.217 31.692 31.823 0.143 0.000 0.656 264 V HN 0.325 nan 8.190 nan 0.000 0.451 265 L N -0.049 121.186 121.223 0.019 0.000 2.042 265 L HA -0.235 4.119 4.340 0.025 0.000 0.210 265 L C 2.614 179.431 176.870 -0.089 0.000 1.076 265 L CA 2.083 56.884 54.840 -0.065 0.000 0.749 265 L CB -0.589 41.485 42.059 0.025 0.000 0.893 265 L HN 0.454 nan 8.230 nan 0.000 0.432 266 E N 0.174 120.372 120.200 -0.004 0.000 2.058 266 E HA -0.289 4.076 4.350 0.025 0.000 0.194 266 E C 2.180 178.747 176.600 -0.055 0.000 0.997 266 E CA 1.588 57.976 56.400 -0.020 0.000 0.801 266 E CB -0.138 29.581 29.700 0.031 0.000 0.746 266 E HN 0.461 nan 8.360 nan 0.000 0.450 267 F N -0.051 119.797 119.950 -0.169 0.000 2.163 267 F HA 0.014 4.556 4.527 0.024 0.000 0.297 267 F C 1.702 177.266 175.800 -0.393 0.000 1.094 267 F CA 1.421 59.278 58.000 -0.238 0.000 1.290 267 F CB 0.182 39.100 39.000 -0.136 0.000 1.017 267 F HN 0.071 nan 8.300 nan 0.000 0.483 268 A N -0.190 122.234 122.820 -0.660 0.000 2.508 268 A HA 0.214 4.548 4.320 0.025 0.000 0.250 268 A C 1.870 178.860 177.584 -0.991 0.000 1.208 268 A CA -0.177 51.178 52.037 -1.137 0.000 0.960 268 A CB -0.521 17.559 19.000 -1.534 0.000 1.099 268 A HN 0.371 nan 8.150 nan 0.000 0.542 269 R N 1.661 121.759 120.500 -0.670 0.000 2.105 269 R HA -0.218 4.137 4.340 0.025 0.000 0.239 269 R C 1.778 177.769 176.300 -0.516 0.000 1.135 269 R CA 2.112 57.918 56.100 -0.490 0.000 0.967 269 R CB -0.256 29.878 30.300 -0.277 0.000 0.861 269 R HN 0.725 nan 8.270 nan 0.000 0.442 270 E N -0.668 119.115 120.200 -0.696 0.000 2.265 270 E HA -0.209 4.155 4.350 0.025 0.000 0.196 270 E C 0.801 177.039 176.600 -0.605 0.000 0.996 270 E CA 1.094 57.125 56.400 -0.615 0.000 0.832 270 E CB -0.248 29.054 29.700 -0.664 0.000 0.756 270 E HN 0.513 nan 8.360 nan 0.000 0.491 271 Y N 0.857 120.773 120.300 -0.640 0.000 2.500 271 Y HA 0.313 4.879 4.550 0.027 0.000 0.270 271 Y C 1.054 176.746 175.900 -0.346 0.000 1.134 271 Y CA -0.320 57.352 58.100 -0.714 0.000 1.293 271 Y CB 0.003 37.936 38.460 -0.879 0.000 1.063 271 Y HN -0.060 nan 8.280 nan 0.000 0.534 272 L N 1.737 122.799 121.223 -0.270 0.000 2.439 272 L HA 0.271 4.626 4.340 0.025 0.000 0.261 272 L C -1.998 174.831 176.870 -0.068 0.000 1.153 272 L CA -2.045 52.666 54.840 -0.215 0.000 0.808 272 L CB 0.281 42.041 42.059 -0.499 0.000 1.126 272 L HN -0.131 nan 8.230 nan 0.000 0.460 273 P HA -0.027 nan 4.420 nan 0.000 0.267 273 P C 0.313 177.658 177.300 0.073 0.000 1.200 273 P CA -0.017 63.100 63.100 0.029 0.000 0.772 273 P CB 0.562 32.267 31.700 0.008 0.000 0.855 274 E N 1.798 122.033 120.200 0.058 0.000 2.070 274 E HA -0.233 4.132 4.350 0.025 0.000 0.197 274 E C 0.055 176.681 176.600 0.043 0.000 1.004 274 E CA 1.456 57.886 56.400 0.050 0.000 0.805 274 E CB -0.122 29.592 29.700 0.024 0.000 0.744 274 E HN 0.488 nan 8.360 nan 0.000 0.451 275 N N -0.056 118.652 118.700 0.013 0.000 2.546 275 N HA 0.053 4.808 4.740 0.025 0.000 0.286 275 N C 0.373 175.837 175.510 -0.078 0.000 1.259 275 N CA -0.222 52.794 53.050 -0.056 0.000 0.939 275 N CB 0.278 38.744 38.487 -0.035 0.000 1.243 275 N HN 0.289 nan 8.380 nan 0.000 0.511 276 Y N 0.187 120.441 120.300 -0.077 0.000 2.241 276 Y HA -0.170 4.395 4.550 0.026 0.000 0.286 276 Y C 1.984 177.911 175.900 0.044 0.000 1.166 276 Y CA 1.117 59.117 58.100 -0.167 0.000 1.203 276 Y CB -0.067 38.161 38.460 -0.387 0.000 0.977 276 Y HN -0.033 nan 8.280 nan 0.000 0.529 277 K N 0.538 120.410 120.400 -0.879 0.000 2.283 277 K HA -0.152 4.183 4.320 0.025 0.000 0.202 277 K C 1.192 177.684 176.600 -0.180 0.000 1.048 277 K CA 1.389 57.319 56.287 -0.594 0.000 0.948 277 K CB -0.180 31.937 32.500 -0.637 0.000 0.742 277 K HN 0.344 nan 8.250 nan 0.000 0.458 278 D N 1.218 121.550 120.400 -0.115 0.000 2.228 278 D HA -0.171 4.484 4.640 0.025 0.000 0.203 278 D C 0.893 177.207 176.300 0.025 0.000 0.988 278 D CA 1.131 55.112 54.000 -0.030 0.000 0.864 278 D CB -0.062 40.733 40.800 -0.007 0.000 0.928 278 D HN 0.292 nan 8.370 nan 0.000 0.469 279 D N -0.732 119.727 120.400 0.098 0.000 2.350 279 D HA 0.018 4.672 4.640 0.025 0.000 0.213 279 D C 1.929 178.270 176.300 0.069 0.000 1.031 279 D CA 0.008 54.074 54.000 0.110 0.000 0.861 279 D CB 0.150 41.073 40.800 0.204 0.000 0.926 279 D HN 0.163 nan 8.370 nan 0.000 0.520 280 M N 0.901 120.539 119.600 0.064 0.000 2.229 280 M HA -0.107 4.388 4.480 0.025 0.000 0.264 280 M C 2.296 178.599 176.300 0.005 0.000 1.063 280 M CA 0.852 56.170 55.300 0.030 0.000 1.114 280 M CB -0.834 31.777 32.600 0.018 0.000 1.387 280 M HN -0.008 nan 8.290 nan 0.000 0.420 281 S N 0.065 115.767 115.700 0.003 0.000 2.383 281 S HA -0.171 4.313 4.470 0.025 0.000 0.229 281 S C 1.763 176.362 174.600 -0.003 0.000 1.030 281 S CA 1.379 59.579 58.200 -0.001 0.000 1.002 281 S CB -0.379 62.820 63.200 -0.002 0.000 0.829 281 S HN 0.345 nan 8.310 nan 0.000 0.467 282 E N 1.258 121.458 120.200 -0.000 0.000 2.158 282 E HA 0.229 4.593 4.350 0.025 0.000 0.191 282 E C 1.843 178.438 176.600 -0.008 0.000 0.982 282 E CA 0.605 57.002 56.400 -0.005 0.000 0.823 282 E CB -0.443 29.255 29.700 -0.003 0.000 0.766 282 E HN 0.629 nan 8.360 nan 0.000 0.468 283 I N 0.878 121.444 120.570 -0.006 0.000 2.614 283 I HA -0.233 3.951 4.170 0.025 0.000 0.258 283 I C 1.610 177.723 176.117 -0.007 0.000 1.189 283 I CA 0.893 62.194 61.300 0.001 0.000 1.462 283 I CB -0.116 37.873 38.000 -0.020 0.000 1.092 283 I HN 0.101 nan 8.210 nan 0.000 0.442 284 Q N 0.761 120.547 119.800 -0.023 0.000 2.515 284 Q HA -0.103 4.251 4.340 0.025 0.000 0.214 284 Q C 0.417 176.388 176.000 -0.049 0.000 0.971 284 Q CA 0.045 55.822 55.803 -0.044 0.000 0.952 284 Q CB -0.222 28.502 28.738 -0.024 0.000 0.999 284 Q HN 0.319 nan 8.270 nan 0.000 0.524 285 E N 2.539 122.718 120.200 -0.035 0.000 2.652 285 E HA -0.117 4.247 4.350 0.025 0.000 0.255 285 E C -0.336 176.232 176.600 -0.053 0.000 0.952 285 E CA 0.388 56.763 56.400 -0.042 0.000 0.947 285 E CB 0.392 30.054 29.700 -0.063 0.000 0.912 285 E HN -0.067 nan 8.360 nan 0.000 0.489 286 K N 5.244 125.621 120.400 -0.038 0.000 2.451 286 K HA 0.089 4.423 4.320 0.025 0.000 0.280 286 K C 0.058 176.637 176.600 -0.035 0.000 1.020 286 K CA -0.166 56.101 56.287 -0.033 0.000 1.008 286 K CB 0.072 32.578 32.500 0.010 0.000 0.917 286 K HN 0.624 nan 8.250 nan 0.000 0.478 287 I N 0.484 121.026 120.570 -0.047 0.000 2.707 287 I HA 0.277 4.462 4.170 0.025 0.000 0.309 287 I C 0.109 176.242 176.117 0.026 0.000 1.001 287 I CA -0.799 60.475 61.300 -0.044 0.000 1.129 287 I CB 1.707 39.664 38.000 -0.071 0.000 1.308 287 I HN 0.519 nan 8.210 nan 0.000 0.466 288 D N 2.525 122.935 120.400 0.016 0.000 2.301 288 D HA 0.154 4.808 4.640 0.025 0.000 0.206 288 D C -0.143 176.353 176.300 0.328 0.000 0.979 288 D CA 1.312 55.422 54.000 0.182 0.000 0.874 288 D CB 0.477 41.432 40.800 0.258 0.000 0.968 288 D HN 0.550 nan 8.370 nan 0.000 0.510 289 F N -1.303 118.746 119.950 0.165 0.000 2.693 289 F HA 0.553 5.094 4.527 0.023 0.000 0.309 289 F C -1.537 174.384 175.800 0.201 0.000 1.129 289 F CA -1.367 56.766 58.000 0.220 0.000 0.948 289 F CB 1.125 40.336 39.000 0.352 0.000 1.315 289 F HN -0.411 nan 8.300 nan 0.000 0.447 290 V N 1.641 121.810 119.914 0.424 0.000 2.459 290 V HA 0.783 4.918 4.120 0.025 0.000 0.295 290 V C 0.213 176.575 176.094 0.445 0.000 1.029 290 V CA -0.433 62.047 62.300 0.301 0.000 0.874 290 V CB 1.518 33.517 31.823 0.293 0.000 0.985 290 V HN 1.155 nan 8.190 nan 0.000 0.438 291 G N 4.822 113.796 108.800 0.291 0.000 2.343 291 G HA2 0.672 4.646 3.960 0.025 0.000 0.319 291 G HA3 0.672 4.646 3.960 0.025 0.000 0.319 291 G C -0.994 174.026 174.900 0.200 0.000 1.126 291 G CA -0.471 44.800 45.100 0.285 0.000 0.889 291 G HN 0.578 nan 8.290 nan 0.000 0.457 292 L N 2.531 123.907 121.223 0.255 0.000 2.333 292 L HA 0.394 4.749 4.340 0.025 0.000 0.280 292 L C -0.641 176.373 176.870 0.241 0.000 1.004 292 L CA -1.190 53.822 54.840 0.287 0.000 0.820 292 L CB 1.924 44.171 42.059 0.313 0.000 1.247 292 L HN 0.360 nan 8.230 nan 0.000 0.416 293 N N 2.016 120.853 118.700 0.229 0.000 2.473 293 N HA 0.465 5.220 4.740 0.025 0.000 0.291 293 N C -1.357 174.306 175.510 0.255 0.000 1.083 293 N CA -0.257 52.902 53.050 0.182 0.000 0.951 293 N CB 1.690 40.281 38.487 0.173 0.000 1.164 293 N HN 0.413 nan 8.380 nan 0.000 0.480 294 Y N 1.039 121.325 120.300 -0.024 0.000 2.441 294 Y HA 0.325 4.893 4.550 0.030 0.000 0.334 294 Y C -1.027 174.765 175.900 -0.179 0.000 1.061 294 Y CA -0.544 57.577 58.100 0.034 0.000 1.032 294 Y CB 0.775 39.319 38.460 0.141 0.000 1.266 294 Y HN 0.607 nan 8.280 nan 0.000 0.441 295 Y N 1.758 121.609 120.300 -0.749 0.000 2.640 295 Y HA 0.418 4.991 4.550 0.037 0.000 0.274 295 Y C 0.818 176.462 175.900 -0.427 0.000 1.164 295 Y CA 0.447 58.348 58.100 -0.331 0.000 1.189 295 Y CB 1.213 39.616 38.460 -0.094 0.000 1.333 295 Y HN 0.497 nan 8.280 nan 0.000 0.494 296 S N -1.120 114.168 115.700 -0.686 0.000 2.656 296 S HA 0.749 5.233 4.470 0.025 0.000 0.273 296 S C -0.807 173.511 174.600 -0.470 0.000 1.168 296 S CA -0.235 57.744 58.200 -0.367 0.000 0.817 296 S CB 1.379 64.380 63.200 -0.330 0.000 1.146 296 S HN 0.312 nan 8.310 nan 0.000 0.475 297 G N 0.725 109.254 108.800 -0.451 0.000 2.537 297 G HA2 0.742 4.717 3.960 0.025 0.000 0.308 297 G HA3 0.742 4.717 3.960 0.025 0.000 0.308 297 G C -1.874 172.485 174.900 -0.902 0.000 1.237 297 G CA -0.440 44.371 45.100 -0.482 0.000 0.968 297 G HN 0.687 nan 8.290 nan 0.000 0.481 298 H N -0.086 118.814 119.070 -0.284 0.000 2.954 298 H HA 0.310 4.879 4.556 0.022 0.000 0.361 298 H C -1.317 173.989 175.328 -0.037 0.000 1.122 298 H CA -0.605 55.328 56.048 -0.191 0.000 1.217 298 H CB 2.489 32.053 29.762 -0.330 0.000 1.776 298 H HN 0.410 nan 8.280 nan 0.000 0.533 299 L N 2.787 124.095 121.223 0.140 0.000 2.305 299 L HA 0.357 4.712 4.340 0.025 0.000 0.281 299 L C -0.698 176.338 176.870 0.277 0.000 1.085 299 L CA -0.279 54.644 54.840 0.139 0.000 0.813 299 L CB 0.881 42.992 42.059 0.086 0.000 1.157 299 L HN 0.373 nan 8.230 nan 0.000 0.436 300 V N 5.287 125.340 119.914 0.231 0.000 2.680 300 V HA 0.575 4.710 4.120 0.025 0.000 0.309 300 V C -0.300 175.868 176.094 0.124 0.000 1.052 300 V CA -0.891 61.554 62.300 0.243 0.000 0.908 300 V CB 1.977 33.950 31.823 0.251 0.000 1.001 300 V HN 0.711 nan 8.190 nan 0.000 0.431 301 K N 2.405 122.847 120.400 0.071 0.000 2.426 301 K HA 0.501 4.836 4.320 0.025 0.000 0.251 301 K C -1.138 175.487 176.600 0.043 0.000 0.941 301 K CA -0.764 55.562 56.287 0.065 0.000 0.808 301 K CB 2.326 34.856 32.500 0.049 0.000 1.265 301 K HN 0.540 nan 8.250 nan 0.000 0.432 302 F N 2.468 122.391 119.950 -0.045 0.000 2.572 302 F HA 0.068 4.611 4.527 0.026 0.000 0.370 302 F C -0.057 175.700 175.800 -0.071 0.000 1.103 302 F CA 0.746 58.704 58.000 -0.071 0.000 1.286 302 F CB 0.580 39.546 39.000 -0.058 0.000 1.105 302 F HN 0.367 nan 8.300 nan 0.000 0.583 303 D N 8.224 128.055 120.400 -0.947 0.000 2.478 303 D HA 0.221 4.876 4.640 0.025 0.000 0.240 303 D C -2.147 173.645 176.300 -0.846 0.000 1.364 303 D CA -1.779 51.807 54.000 -0.690 0.000 0.987 303 D CB 2.073 42.662 40.800 -0.352 0.000 1.328 303 D HN 0.190 nan 8.370 nan 0.000 0.584 304 P HA -0.021 nan 4.420 nan 0.000 0.228 304 P C 0.444 177.602 177.300 -0.237 0.000 1.151 304 P CA 0.614 63.468 63.100 -0.411 0.000 0.770 304 P CB 0.686 32.317 31.700 -0.114 0.000 0.786 305 D N -0.687 119.585 120.400 -0.214 0.000 2.348 305 D HA 0.137 4.792 4.640 0.025 0.000 0.211 305 D C 1.237 177.449 176.300 -0.146 0.000 0.998 305 D CA 0.229 54.146 54.000 -0.139 0.000 0.873 305 D CB 0.026 40.765 40.800 -0.102 0.000 0.925 305 D HN 0.122 nan 8.370 nan 0.000 0.524 309 K N -1.108 119.089 120.400 -0.337 0.000 3.281 309 K HA -0.154 4.180 4.320 0.025 0.000 0.295 309 K C -0.454 175.845 176.600 -0.503 0.000 1.233 309 K CA 1.126 57.133 56.287 -0.467 0.000 0.866 309 K CB -2.040 30.226 32.500 -0.391 0.000 1.265 309 K HN 0.559 nan 8.250 nan 0.000 0.482 310 V N 1.188 120.870 119.914 -0.387 0.000 2.638 310 V HA 0.420 4.555 4.120 0.025 0.000 0.306 310 V C 0.040 175.887 176.094 -0.411 0.000 1.052 310 V CA -0.416 61.682 62.300 -0.338 0.000 0.885 310 V CB 1.953 33.620 31.823 -0.260 0.000 0.999 310 V HN 0.317 nan 8.190 nan 0.000 0.424 311 S N 4.245 119.729 115.700 -0.359 0.000 2.566 311 S HA 0.814 5.299 4.470 0.025 0.000 0.298 311 S C -0.881 173.535 174.600 -0.307 0.000 1.083 311 S CA -0.658 57.315 58.200 -0.378 0.000 0.978 311 S CB 1.584 64.662 63.200 -0.203 0.000 1.073 311 S HN 0.326 nan 8.310 nan 0.000 0.491 312 F N 0.705 120.664 119.950 0.014 0.000 2.379 312 F HA 0.573 5.114 4.527 0.023 0.000 0.332 312 F C -0.041 175.793 175.800 0.055 0.000 1.096 312 F CA -1.014 57.019 58.000 0.055 0.000 1.105 312 F CB 1.515 40.559 39.000 0.074 0.000 1.189 312 F HN 0.295 nan 8.300 nan 0.000 0.515 313 V N 2.111 122.198 119.914 0.287 0.000 2.357 313 V HA 0.162 4.296 4.120 0.025 0.000 0.284 313 V C -0.118 176.069 176.094 0.155 0.000 1.018 313 V CA -0.963 61.438 62.300 0.169 0.000 0.841 313 V CB 1.303 33.200 31.823 0.122 0.000 0.991 313 V HN 0.718 nan 8.190 nan 0.000 0.437 314 E N 4.910 125.188 120.200 0.131 0.000 2.384 314 E HA 0.246 4.611 4.350 0.025 0.000 0.266 314 E C -0.159 176.492 176.600 0.085 0.000 1.012 314 E CA -0.145 56.321 56.400 0.110 0.000 0.901 314 E CB 0.651 30.410 29.700 0.099 0.000 0.967 314 E HN 0.543 nan 8.360 nan 0.000 0.435 315 R N 2.760 123.305 120.500 0.076 0.000 2.778 315 R HA 0.158 4.513 4.340 0.025 0.000 0.277 315 R C -0.878 175.459 176.300 0.061 0.000 0.977 315 R CA -0.860 55.277 56.100 0.062 0.000 0.950 315 R CB 1.036 31.367 30.300 0.051 0.000 1.165 315 R HN 0.479 nan 8.270 nan 0.000 0.474 316 D N 2.324 122.757 120.400 0.055 0.000 2.608 316 D HA 0.149 4.803 4.640 0.025 0.000 0.224 316 D C -1.019 175.315 176.300 0.058 0.000 1.123 316 D CA -0.061 53.971 54.000 0.055 0.000 1.030 316 D CB 0.002 40.830 40.800 0.047 0.000 1.093 316 D HN 0.033 nan 8.370 nan 0.000 0.497 317 L N 2.630 123.894 121.223 0.068 0.000 2.323 317 L HA 0.592 4.947 4.340 0.025 0.000 0.265 317 L C -2.148 174.779 176.870 0.095 0.000 1.012 317 L CA -2.517 52.369 54.840 0.077 0.000 0.820 317 L CB 1.806 43.911 42.059 0.077 0.000 1.334 317 L HN 0.105 nan 8.230 nan 0.000 0.427 318 P HA 0.228 nan 4.420 nan 0.000 0.268 318 P C -1.270 176.131 177.300 0.169 0.000 1.205 318 P CA -0.079 63.104 63.100 0.139 0.000 0.771 318 P CB 0.477 32.271 31.700 0.157 0.000 0.858 319 K N 0.395 120.893 120.400 0.165 0.000 2.395 319 K HA 0.513 4.848 4.320 0.025 0.000 0.247 319 K C 0.326 176.986 176.600 0.099 0.000 0.973 319 K CA -0.756 55.614 56.287 0.138 0.000 0.828 319 K CB 1.729 34.285 32.500 0.092 0.000 1.272 319 K HN 0.440 nan 8.250 nan 0.000 0.439 320 T N -2.129 112.386 114.554 -0.066 0.000 2.814 320 T HA 0.279 4.644 4.350 0.025 0.000 0.284 320 T C 1.249 175.710 174.700 -0.398 0.000 0.998 320 T CA -0.169 61.653 62.100 -0.463 0.000 0.935 320 T CB 1.053 69.452 68.868 -0.781 0.000 1.167 320 T HN 0.560 nan 8.240 nan 0.000 0.545 321 A N 0.136 122.623 122.820 -0.555 0.000 2.172 321 A HA 0.071 4.406 4.320 0.025 0.000 0.216 321 A C 2.145 179.477 177.584 -0.421 0.000 1.154 321 A CA 0.775 52.592 52.037 -0.366 0.000 0.701 321 A CB -0.854 17.944 19.000 -0.337 0.000 0.789 321 A HN 0.738 nan 8.150 nan 0.000 0.465 322 M N -1.669 117.531 119.600 -0.665 0.000 2.595 322 M HA 0.133 4.628 4.480 0.025 0.000 0.248 322 M C 1.556 177.554 176.300 -0.504 0.000 1.119 322 M CA 0.900 55.708 55.300 -0.820 0.000 1.079 322 M CB -0.933 30.496 32.600 -1.953 0.000 1.472 322 M HN 0.757 nan 8.290 nan 0.000 0.501 323 G N -0.321 108.313 108.800 -0.276 0.000 2.159 323 G HA2 -0.192 3.783 3.960 0.025 0.000 0.256 323 G HA3 -0.192 3.783 3.960 0.025 0.000 0.256 323 G C -0.549 174.457 174.900 0.176 0.000 0.977 323 G CA -0.274 44.816 45.100 -0.017 0.000 0.652 323 G HN 0.398 nan 8.290 nan 0.000 0.531 324 W N 1.879 123.164 121.300 -0.024 0.000 2.316 324 W HA 0.597 5.277 4.660 0.034 0.000 0.311 324 W C 0.637 177.156 176.519 -0.001 0.000 1.217 324 W CA -1.688 55.646 57.345 -0.017 0.000 1.199 324 W CB 0.200 29.652 29.460 -0.012 0.000 1.202 324 W HN 0.227 nan 8.180 nan 0.000 0.528 325 E N 2.438 122.749 120.200 0.185 0.000 2.384 325 E HA 0.115 4.479 4.350 0.025 0.000 0.266 325 E C -0.244 176.478 176.600 0.204 0.000 1.012 325 E CA -0.053 56.426 56.400 0.133 0.000 0.901 325 E CB 0.896 30.615 29.700 0.032 0.000 0.967 325 E HN 0.238 nan 8.360 nan 0.000 0.435 326 I N 3.307 124.031 120.570 0.257 0.000 2.291 326 I HA 0.074 4.258 4.170 0.025 0.000 0.292 326 I C -0.588 175.673 176.117 0.241 0.000 1.064 326 I CA -0.346 61.169 61.300 0.358 0.000 1.269 326 I CB 0.608 38.864 38.000 0.427 0.000 1.418 326 I HN 0.191 nan 8.210 nan 0.000 0.485 327 V N 8.583 128.660 119.914 0.272 0.000 2.383 327 V HA 0.191 4.325 4.120 0.025 0.000 0.261 327 V C -1.805 174.396 176.094 0.177 0.000 0.987 327 V CA -0.935 61.492 62.300 0.212 0.000 0.853 327 V CB 0.982 32.953 31.823 0.247 0.000 1.095 327 V HN 0.541 nan 8.190 nan 0.000 0.461 328 P HA -0.149 nan 4.420 nan 0.000 0.218 328 P C 1.611 178.769 177.300 -0.237 0.000 1.149 328 P CA 1.032 63.796 63.100 -0.561 0.000 0.817 328 P CB 0.304 31.627 31.700 -0.628 0.000 0.785 329 E N -0.116 120.028 120.200 -0.093 0.000 2.333 329 E HA -0.108 4.256 4.350 0.025 0.000 0.198 329 E C 2.044 178.533 176.600 -0.185 0.000 1.007 329 E CA 1.546 57.908 56.400 -0.063 0.000 0.845 329 E CB -1.554 28.147 29.700 0.002 0.000 0.766 329 E HN 0.220 nan 8.360 nan 0.000 0.507 330 G N 1.819 110.464 108.800 -0.258 0.000 2.448 330 G HA2 -0.199 3.776 3.960 0.025 0.000 0.219 330 G HA3 -0.199 3.776 3.960 0.025 0.000 0.219 330 G C 1.591 176.060 174.900 -0.718 0.000 1.127 330 G CA 0.587 45.356 45.100 -0.551 0.000 0.766 330 G HN 0.340 nan 8.290 nan 0.000 0.552 331 I N -0.945 119.152 120.570 -0.789 0.000 2.439 331 I HA -0.050 4.135 4.170 0.025 0.000 0.251 331 I C 2.368 178.398 176.117 -0.145 0.000 1.139 331 I CA 0.836 61.788 61.300 -0.580 0.000 1.438 331 I CB 0.004 37.899 38.000 -0.175 0.000 1.085 331 I HN 0.318 nan 8.210 nan 0.000 0.427 332 Y N 0.175 120.370 120.300 -0.175 0.000 2.163 332 Y HA -0.317 4.247 4.550 0.024 0.000 0.288 332 Y C 2.200 178.044 175.900 -0.093 0.000 1.136 332 Y CA 1.890 59.932 58.100 -0.096 0.000 1.147 332 Y CB -0.800 37.615 38.460 -0.074 0.000 0.987 332 Y HN 0.350 nan 8.280 nan 0.000 0.509 333 W N 0.608 121.670 121.300 -0.396 0.000 2.333 333 W HA -0.272 4.403 4.660 0.025 0.000 0.316 333 W C 2.227 178.562 176.519 -0.307 0.000 1.215 333 W CA 2.408 59.473 57.345 -0.466 0.000 1.278 333 W CB -0.611 28.444 29.460 -0.676 0.000 1.154 333 W HN 0.212 nan 8.180 nan 0.000 0.486 334 I N 0.433 121.060 120.570 0.096 0.000 2.286 334 I HA -0.272 3.913 4.170 0.025 0.000 0.248 334 I C 2.257 178.356 176.117 -0.030 0.000 1.115 334 I CA 1.650 63.048 61.300 0.164 0.000 1.392 334 I CB -0.549 37.669 38.000 0.365 0.000 1.065 334 I HN 0.033 nan 8.210 nan 0.000 0.418 335 L N -0.219 120.930 121.223 -0.122 0.000 2.056 335 L HA -0.171 4.184 4.340 0.025 0.000 0.207 335 L C 2.493 179.201 176.870 -0.270 0.000 1.078 335 L CA 0.959 55.714 54.840 -0.142 0.000 0.749 335 L CB -0.715 41.288 42.059 -0.093 0.000 0.901 335 L HN 0.067 nan 8.230 nan 0.000 0.433 336 K N 0.280 120.404 120.400 -0.460 0.000 2.057 336 K HA -0.201 4.134 4.320 0.025 0.000 0.207 336 K C 2.107 178.441 176.600 -0.443 0.000 1.049 336 K CA 1.281 57.267 56.287 -0.503 0.000 0.931 336 K CB -0.221 31.841 32.500 -0.729 0.000 0.714 336 K HN 0.049 nan 8.250 nan 0.000 0.440 337 K N 1.051 121.120 120.400 -0.551 0.000 2.103 337 K HA -0.037 4.297 4.320 0.025 0.000 0.204 337 K C 1.942 178.439 176.600 -0.171 0.000 1.052 337 K CA 0.568 56.569 56.287 -0.477 0.000 0.945 337 K CB -0.387 31.599 32.500 -0.856 0.000 0.722 337 K HN -0.073 nan 8.250 nan 0.000 0.443 338 V N 0.897 120.701 119.914 -0.183 0.000 2.427 338 V HA -0.215 3.919 4.120 0.025 0.000 0.248 338 V C 2.233 178.195 176.094 -0.220 0.000 1.051 338 V CA 2.029 64.120 62.300 -0.348 0.000 1.048 338 V CB -0.292 31.181 31.823 -0.582 0.000 0.666 338 V HN 0.426 nan 8.190 nan 0.000 0.456 339 K N -0.116 120.163 120.400 -0.202 0.000 2.025 339 K HA -0.249 4.086 4.320 0.025 0.000 0.207 339 K C 2.213 178.703 176.600 -0.184 0.000 1.049 339 K CA 2.048 58.231 56.287 -0.173 0.000 0.933 339 K CB -0.333 32.069 32.500 -0.163 0.000 0.714 339 K HN 0.659 nan 8.250 nan 0.000 0.438 340 E N 0.482 120.559 120.200 -0.205 0.000 2.085 340 E HA -0.227 4.138 4.350 0.025 0.000 0.194 340 E C 1.558 178.024 176.600 -0.224 0.000 0.994 340 E CA 1.514 57.796 56.400 -0.196 0.000 0.801 340 E CB 0.119 29.694 29.700 -0.209 0.000 0.743 340 E HN 0.431 nan 8.360 nan 0.000 0.453 341 E N -1.318 118.716 120.200 -0.276 0.000 2.086 341 E HA -0.098 4.267 4.350 0.025 0.000 0.190 341 E C 1.155 177.284 176.600 -0.784 0.000 0.975 341 E CA 0.857 56.950 56.400 -0.510 0.000 0.813 341 E CB 0.200 29.591 29.700 -0.514 0.000 0.768 341 E HN 0.377 nan 8.360 nan 0.000 0.457 342 Y N -0.773 119.422 120.300 -0.175 0.000 2.432 342 Y HA 0.211 4.776 4.550 0.024 0.000 0.252 342 Y C 0.244 175.853 175.900 -0.485 0.000 1.097 342 Y CA -0.523 57.355 58.100 -0.369 0.000 1.250 342 Y CB 0.391 38.590 38.460 -0.436 0.000 1.245 342 Y HN -0.105 nan 8.280 nan 0.000 0.522 343 N N 1.321 119.894 118.700 -0.211 0.000 2.699 343 N HA -0.134 4.621 4.740 0.025 0.000 0.256 343 N C -2.861 172.545 175.510 -0.173 0.000 0.993 343 N CA 0.177 53.123 53.050 -0.173 0.000 0.759 343 N CB -0.409 37.994 38.487 -0.140 0.000 0.906 343 N HN 0.159 nan 8.380 nan 0.000 0.541 344 P HA 0.129 nan 4.420 nan 0.000 0.271 344 P C -1.801 175.529 177.300 0.049 0.000 1.218 344 P CA -1.032 62.065 63.100 -0.006 0.000 0.780 344 P CB 0.534 32.295 31.700 0.103 0.000 0.901 345 P HA -0.012 nan 4.420 nan 0.000 0.222 345 P C -0.014 177.342 177.300 0.093 0.000 1.153 345 P CA 1.330 64.486 63.100 0.093 0.000 0.798 345 P CB 0.638 32.413 31.700 0.125 0.000 0.796 346 E N -1.122 119.165 120.200 0.144 0.000 2.343 346 E HA 0.498 4.862 4.350 0.025 0.000 0.278 346 E C -1.427 175.268 176.600 0.157 0.000 0.910 346 E CA -0.884 55.584 56.400 0.113 0.000 0.757 346 E CB 3.003 32.816 29.700 0.189 0.000 1.218 346 E HN -0.316 nan 8.360 nan 0.000 0.435 347 V N 2.320 122.243 119.914 0.015 0.000 2.789 347 V HA 0.460 4.594 4.120 0.025 0.000 0.311 347 V C -1.402 174.631 176.094 -0.101 0.000 1.073 347 V CA -0.834 61.520 62.300 0.091 0.000 0.921 347 V CB 1.348 33.210 31.823 0.065 0.000 1.009 347 V HN 0.597 nan 8.190 nan 0.000 0.426 348 Y N 2.848 123.250 120.300 0.170 0.000 2.485 348 Y HA 0.568 5.133 4.550 0.024 0.000 0.345 348 Y C 0.077 176.082 175.900 0.174 0.000 0.998 348 Y CA -1.070 57.103 58.100 0.122 0.000 1.059 348 Y CB 1.890 40.389 38.460 0.065 0.000 1.234 348 Y HN 0.348 nan 8.280 nan 0.000 0.461 349 I N 3.015 123.793 120.570 0.346 0.000 2.347 349 I HA 0.034 4.218 4.170 0.025 0.000 0.294 349 I C 1.104 177.379 176.117 0.264 0.000 1.090 349 I CA 0.117 61.593 61.300 0.294 0.000 1.314 349 I CB 0.331 38.538 38.000 0.345 0.000 1.423 349 I HN 0.803 nan 8.210 nan 0.000 0.503 350 T N 2.380 117.042 114.554 0.179 0.000 3.081 350 T HA 0.237 4.601 4.350 0.025 0.000 0.255 350 T C 0.513 175.238 174.700 0.042 0.000 1.113 350 T CA 0.108 62.224 62.100 0.027 0.000 1.082 350 T CB 0.277 69.100 68.868 -0.076 0.000 0.939 350 T HN 0.569 nan 8.240 nan 0.000 0.506 351 E N 0.767 121.006 120.200 0.066 0.000 2.354 351 E HA 0.438 4.803 4.350 0.025 0.000 0.283 351 E C -1.451 175.073 176.600 -0.126 0.000 0.938 351 E CA -0.745 55.700 56.400 0.075 0.000 0.777 351 E CB 1.897 31.682 29.700 0.141 0.000 1.222 351 E HN 0.225 nan 8.360 nan 0.000 0.423 352 N N 1.570 120.186 118.700 -0.140 0.000 2.367 352 N HA 0.639 5.393 4.740 0.025 0.000 0.278 352 N C -1.227 174.347 175.510 0.106 0.000 1.117 352 N CA -0.277 52.654 53.050 -0.198 0.000 0.867 352 N CB 2.269 40.805 38.487 0.081 0.000 1.649 352 N HN 0.647 nan 8.380 nan 0.000 0.479 353 G N 0.531 109.465 108.800 0.224 0.000 2.320 353 G HA2 0.684 4.659 3.960 0.025 0.000 0.296 353 G HA3 0.684 4.659 3.960 0.025 0.000 0.296 353 G C -2.155 172.852 174.900 0.178 0.000 1.306 353 G CA -0.028 45.321 45.100 0.415 0.000 0.836 353 G HN 0.752 nan 8.290 nan 0.000 0.517 354 A N -1.403 121.429 122.820 0.021 0.000 2.566 354 A HA 0.969 5.304 4.320 0.025 0.000 0.297 354 A C -0.337 176.705 177.584 -0.902 0.000 1.059 354 A CA 0.325 52.008 52.037 -0.592 0.000 0.691 354 A CB 1.289 19.645 19.000 -1.074 0.000 1.282 354 A HN 2.453 nan 8.150 nan 0.000 0.401 355 A N 1.257 123.161 122.820 -1.526 0.000 2.274 355 A HA 0.842 5.177 4.320 0.025 0.000 0.309 355 A C -1.003 175.957 177.584 -1.041 0.000 1.226 355 A CA -0.093 51.141 52.037 -1.338 0.000 0.853 355 A CB -0.125 17.965 19.000 -1.517 0.000 1.146 355 A HN 0.833 nan 8.150 nan 0.000 0.518 356 F N 0.046 119.796 119.950 -0.333 0.000 2.629 356 F HA 0.322 4.868 4.527 0.032 0.000 0.316 356 F C -0.272 175.456 175.800 -0.120 0.000 1.081 356 F CA -0.863 57.023 58.000 -0.190 0.000 0.954 356 F CB 1.797 40.721 39.000 -0.126 0.000 1.337 356 F HN 0.482 nan 8.300 nan 0.000 0.474 357 D N 2.083 122.566 120.400 0.138 0.000 2.455 357 D HA 0.073 4.728 4.640 0.025 0.000 0.234 357 D C -0.618 175.741 176.300 0.098 0.000 1.224 357 D CA 0.248 54.297 54.000 0.083 0.000 0.999 357 D CB -0.103 40.735 40.800 0.064 0.000 1.072 357 D HN 0.317 nan 8.370 nan 0.000 0.514 358 D N 0.868 121.343 120.400 0.124 0.000 2.302 358 D HA 0.233 4.888 4.640 0.025 0.000 0.248 358 D C 0.632 176.999 176.300 0.112 0.000 1.094 358 D CA -0.227 53.851 54.000 0.129 0.000 0.897 358 D CB 2.128 43.062 40.800 0.224 0.000 1.200 358 D HN 0.087 nan 8.370 nan 0.000 0.429 359 V N -1.391 118.517 119.914 -0.009 0.000 3.007 359 V HA 0.535 4.669 4.120 0.025 0.000 0.311 359 V C -0.259 175.688 176.094 -0.245 0.000 1.120 359 V CA -1.052 61.199 62.300 -0.081 0.000 0.980 359 V CB 1.777 33.585 31.823 -0.025 0.000 1.033 359 V HN 0.194 nan 8.190 nan 0.000 0.429 360 V N 2.642 122.365 119.914 -0.319 0.000 2.406 360 V HA 0.438 4.573 4.120 0.025 0.000 0.272 360 V C 0.747 176.744 176.094 -0.162 0.000 1.043 360 V CA 0.227 62.326 62.300 -0.334 0.000 0.915 360 V CB 0.686 32.287 31.823 -0.370 0.000 0.988 360 V HN 1.061 nan 8.190 nan 0.000 0.466 361 S N 3.245 118.871 115.700 -0.124 0.000 2.661 361 S HA 0.205 4.690 4.470 0.025 0.000 0.265 361 S C 1.221 175.803 174.600 -0.030 0.000 1.225 361 S CA -0.700 57.482 58.200 -0.030 0.000 0.986 361 S CB 0.799 64.043 63.200 0.074 0.000 1.008 361 S HN 0.818 nan 8.310 nan 0.000 0.565 362 E N 0.879 121.078 120.200 -0.002 0.000 2.268 362 E HA -0.162 4.202 4.350 0.025 0.000 0.195 362 E C 0.839 177.436 176.600 -0.004 0.000 0.995 362 E CA 0.999 57.395 56.400 -0.007 0.000 0.836 362 E CB -0.182 29.517 29.700 -0.002 0.000 0.763 362 E HN 0.609 nan 8.360 nan 0.000 0.491 363 D N -0.416 119.993 120.400 0.015 0.000 2.363 363 D HA -0.024 4.631 4.640 0.025 0.000 0.226 363 D C 1.297 177.591 176.300 -0.010 0.000 1.020 363 D CA 0.788 54.800 54.000 0.021 0.000 0.892 363 D CB -0.140 40.706 40.800 0.076 0.000 0.900 363 D HN 0.174 nan 8.370 nan 0.000 0.531 364 G N 0.056 108.830 108.800 -0.043 0.000 2.148 364 G HA2 -0.295 3.679 3.960 0.025 0.000 0.254 364 G HA3 -0.295 3.679 3.960 0.025 0.000 0.254 364 G C 0.265 175.092 174.900 -0.121 0.000 0.981 364 G CA 0.033 45.088 45.100 -0.076 0.000 0.670 364 G HN 0.362 nan 8.290 nan 0.000 0.528 365 R N -0.804 119.594 120.500 -0.170 0.000 2.691 365 R HA 0.689 5.044 4.340 0.025 0.000 0.259 365 R C -0.207 175.806 176.300 -0.478 0.000 1.048 365 R CA -0.729 55.185 56.100 -0.308 0.000 1.086 365 R CB 1.546 31.597 30.300 -0.415 0.000 1.166 365 R HN 0.223 nan 8.270 nan 0.000 0.526 366 V N 3.295 122.928 119.914 -0.468 0.000 2.325 366 V HA 0.196 4.331 4.120 0.025 0.000 0.280 366 V C -0.378 175.522 176.094 -0.324 0.000 1.016 366 V CA -0.719 61.350 62.300 -0.385 0.000 0.818 366 V CB 0.964 32.624 31.823 -0.271 0.000 1.019 366 V HN 0.528 nan 8.190 nan 0.000 0.434 367 H N 4.568 123.617 119.070 -0.034 0.000 2.908 367 H HA 0.275 4.845 4.556 0.025 0.000 0.269 367 H C -0.265 175.038 175.328 -0.042 0.000 1.303 367 H CA -0.559 55.476 56.048 -0.021 0.000 1.341 367 H CB 0.690 30.435 29.762 -0.029 0.000 1.519 367 H HN 0.763 nan 8.280 nan 0.000 0.505 368 D N 2.205 122.632 120.400 0.045 0.000 2.930 368 D HA -0.013 4.642 4.640 0.025 0.000 0.304 368 D C 1.168 177.410 176.300 -0.095 0.000 1.298 368 D CA -0.626 53.355 54.000 -0.032 0.000 0.949 368 D CB 0.678 41.476 40.800 -0.002 0.000 1.013 368 D HN 0.217 nan 8.370 nan 0.000 0.510 369 Q N 1.784 121.524 119.800 -0.100 0.000 2.181 369 Q HA -0.257 4.098 4.340 0.025 0.000 0.205 369 Q C 1.349 177.202 176.000 -0.246 0.000 0.980 369 Q CA 2.173 57.887 55.803 -0.149 0.000 0.862 369 Q CB -0.154 28.516 28.738 -0.115 0.000 0.905 369 Q HN 0.484 nan 8.270 nan 0.000 0.429 370 N N -0.213 118.260 118.700 -0.378 0.000 2.120 370 N HA -0.226 4.529 4.740 0.025 0.000 0.188 370 N C 1.605 176.773 175.510 -0.571 0.000 1.024 370 N CA 1.746 54.405 53.050 -0.653 0.000 0.852 370 N CB -0.648 37.088 38.487 -1.250 0.000 1.003 370 N HN 0.296 nan 8.380 nan 0.000 0.424 371 R N 0.472 120.735 120.500 -0.395 0.000 2.075 371 R HA 0.101 4.456 4.340 0.025 0.000 0.232 371 R C 2.142 178.437 176.300 -0.008 0.000 1.126 371 R CA 0.967 57.094 56.100 0.045 0.000 0.963 371 R CB -0.277 30.109 30.300 0.143 0.000 0.858 371 R HN 0.238 nan 8.270 nan 0.000 0.435 372 I N 1.271 121.711 120.570 -0.216 0.000 2.118 372 I HA -0.336 3.849 4.170 0.025 0.000 0.241 372 I C 1.647 177.471 176.117 -0.490 0.000 1.070 372 I CA 1.567 62.517 61.300 -0.582 0.000 1.327 372 I CB -0.407 37.196 38.000 -0.662 0.000 1.034 372 I HN 0.237 nan 8.210 nan 0.000 0.405 373 D N -0.116 120.136 120.400 -0.246 0.000 2.144 373 D HA -0.237 4.417 4.640 0.025 0.000 0.199 373 D C 1.898 178.226 176.300 0.048 0.000 0.984 373 D CA 1.343 55.273 54.000 -0.117 0.000 0.834 373 D CB -0.449 40.309 40.800 -0.070 0.000 0.955 373 D HN 0.382 nan 8.370 nan 0.000 0.465 374 Y N 1.391 121.729 120.300 0.064 0.000 2.114 374 Y HA -0.174 4.395 4.550 0.031 0.000 0.284 374 Y C 2.250 178.355 175.900 0.342 0.000 1.143 374 Y CA 1.437 59.708 58.100 0.285 0.000 1.135 374 Y CB -0.450 38.241 38.460 0.385 0.000 0.980 374 Y HN -0.097 nan 8.280 nan 0.000 0.499 375 L N 0.231 121.709 121.223 0.425 0.000 2.046 375 L HA -0.233 4.121 4.340 0.025 0.000 0.208 375 L C 2.611 179.680 176.870 0.332 0.000 1.077 375 L CA 1.878 56.972 54.840 0.423 0.000 0.747 375 L CB -0.601 41.684 42.059 0.377 0.000 0.896 375 L HN 0.182 nan 8.230 nan 0.000 0.432 376 K N 0.352 120.799 120.400 0.080 0.000 2.057 376 K HA -0.201 4.134 4.320 0.025 0.000 0.207 376 K C 2.143 178.856 176.600 0.188 0.000 1.049 376 K CA 1.422 57.849 56.287 0.233 0.000 0.931 376 K CB -0.092 32.456 32.500 0.080 0.000 0.714 376 K HN 0.271 nan 8.250 nan 0.000 0.440 377 A N 0.376 123.254 122.820 0.097 0.000 1.902 377 A HA -0.176 4.159 4.320 0.025 0.000 0.217 377 A C 1.706 179.275 177.584 -0.025 0.000 1.181 377 A CA 1.738 53.775 52.037 0.001 0.000 0.623 377 A CB -0.781 18.166 19.000 -0.088 0.000 0.818 377 A HN 0.449 nan 8.150 nan 0.000 0.443 378 H N -0.583 118.511 119.070 0.040 0.000 2.395 378 H HA 0.102 4.674 4.556 0.026 0.000 0.299 378 H C 1.880 177.328 175.328 0.200 0.000 1.070 378 H CA 1.512 57.629 56.048 0.115 0.000 1.356 378 H CB -0.173 29.676 29.762 0.144 0.000 1.401 378 H HN 0.443 nan 8.280 nan 0.000 0.524 379 I N -0.029 120.723 120.570 0.304 0.000 2.226 379 I HA -0.209 3.976 4.170 0.025 0.000 0.245 379 I C 2.657 179.002 176.117 0.381 0.000 1.100 379 I CA 1.316 62.760 61.300 0.240 0.000 1.374 379 I CB -0.457 37.655 38.000 0.187 0.000 1.057 379 I HN 0.380 nan 8.210 nan 0.000 0.413 380 G N -0.073 108.887 108.800 0.267 0.000 2.422 380 G HA2 -0.227 3.748 3.960 0.025 0.000 0.218 380 G HA3 -0.227 3.748 3.960 0.025 0.000 0.218 380 G C 1.589 176.631 174.900 0.237 0.000 1.146 380 G CA 0.390 45.614 45.100 0.206 0.000 0.769 380 G HN 0.286 nan 8.290 nan 0.000 0.547 381 Q N 0.401 120.304 119.800 0.171 0.000 2.119 381 Q HA 0.060 4.415 4.340 0.025 0.000 0.201 381 Q C 2.968 179.113 176.000 0.241 0.000 0.972 381 Q CA 1.222 57.113 55.803 0.147 0.000 0.847 381 Q CB -0.591 28.185 28.738 0.064 0.000 0.903 381 Q HN 0.455 nan 8.270 nan 0.000 0.433 382 A N -0.026 122.969 122.820 0.292 0.000 1.902 382 A HA -0.191 4.143 4.320 0.025 0.000 0.217 382 A C 1.885 179.597 177.584 0.212 0.000 1.181 382 A CA 1.322 53.546 52.037 0.311 0.000 0.623 382 A CB -1.080 18.180 19.000 0.433 0.000 0.818 382 A HN 0.541 nan 8.150 nan 0.000 0.443 383 W N 0.875 122.159 121.300 -0.028 0.000 2.338 383 W HA -0.201 4.473 4.660 0.024 0.000 0.304 383 W C 2.224 178.594 176.519 -0.248 0.000 1.212 383 W CA 2.233 59.303 57.345 -0.457 0.000 1.264 383 W CB -0.050 29.118 29.460 -0.487 0.000 1.142 383 W HN 0.304 nan 8.180 nan 0.000 0.512 384 K N 0.194 120.653 120.400 0.098 0.000 2.063 384 K HA -0.216 4.119 4.320 0.025 0.000 0.208 384 K C 2.169 178.745 176.600 -0.040 0.000 1.048 384 K CA 1.841 58.097 56.287 -0.052 0.000 0.928 384 K CB -0.574 31.929 32.500 0.005 0.000 0.713 384 K HN 0.152 nan 8.250 nan 0.000 0.442 385 A N 1.400 124.299 122.820 0.133 0.000 1.908 385 A HA -0.173 4.162 4.320 0.025 0.000 0.218 385 A C 2.091 179.603 177.584 -0.120 0.000 1.181 385 A CA 1.690 53.761 52.037 0.056 0.000 0.627 385 A CB -0.625 18.393 19.000 0.030 0.000 0.818 385 A HN 0.380 nan 8.150 nan 0.000 0.445 386 I N -0.408 120.026 120.570 -0.227 0.000 2.226 386 I HA -0.276 3.908 4.170 0.025 0.000 0.245 386 I C 2.500 178.383 176.117 -0.391 0.000 1.100 386 I CA 1.186 62.300 61.300 -0.311 0.000 1.374 386 I CB -0.339 37.396 38.000 -0.442 0.000 1.057 386 I HN 0.320 nan 8.210 nan 0.000 0.413 387 Q N 0.767 120.225 119.800 -0.571 0.000 2.226 387 Q HA -0.175 4.179 4.340 0.025 0.000 0.204 387 Q C 1.473 177.301 176.000 -0.287 0.000 0.975 387 Q CA 1.302 56.784 55.803 -0.535 0.000 0.866 387 Q CB -0.410 27.879 28.738 -0.749 0.000 0.915 387 Q HN 0.609 nan 8.270 nan 0.000 0.440 388 E N -0.697 119.381 120.200 -0.202 0.000 2.437 388 E HA 0.226 4.591 4.350 0.025 0.000 0.189 388 E C 0.452 176.983 176.600 -0.115 0.000 1.054 388 E CA 0.293 56.625 56.400 -0.113 0.000 0.874 388 E CB 0.322 30.008 29.700 -0.024 0.000 1.011 388 E HN 0.459 nan 8.360 nan 0.000 0.474 389 G N 0.812 109.530 108.800 -0.137 0.000 2.179 389 G HA2 -0.246 3.729 3.960 0.025 0.000 0.220 389 G HA3 -0.246 3.729 3.960 0.025 0.000 0.220 389 G C 0.345 175.182 174.900 -0.105 0.000 0.990 389 G CA -0.147 44.885 45.100 -0.114 0.000 0.646 389 G HN 0.154 nan 8.290 nan 0.000 0.517 390 V N 2.703 122.549 119.914 -0.113 0.000 2.521 390 V HA 0.352 4.487 4.120 0.025 0.000 0.286 390 V C -0.896 175.157 176.094 -0.068 0.000 1.034 390 V CA -0.441 61.802 62.300 -0.096 0.000 1.045 390 V CB 1.244 33.007 31.823 -0.101 0.000 0.974 390 V HN 0.245 nan 8.190 nan 0.000 0.480 391 P HA 0.134 nan 4.420 nan 0.000 0.226 391 P C -0.448 176.825 177.300 -0.045 0.000 1.783 391 P CA -0.340 62.737 63.100 -0.040 0.000 0.980 391 P CB 0.191 31.874 31.700 -0.027 0.000 1.967 392 L N 1.848 123.066 121.223 -0.009 0.000 2.369 392 L HA 0.147 4.502 4.340 0.025 0.000 0.279 392 L C 1.181 178.071 176.870 0.033 0.000 1.108 392 L CA 0.605 55.462 54.840 0.029 0.000 0.852 392 L CB 0.491 42.653 42.059 0.171 0.000 1.169 392 L HN -0.114 nan 8.230 nan 0.000 0.452 393 K N 3.811 123.988 120.400 -0.372 0.000 2.354 393 K HA 0.456 4.790 4.320 0.025 0.000 0.194 393 K C 0.469 176.477 176.600 -0.987 0.000 1.045 393 K CA 0.536 56.475 56.287 -0.579 0.000 1.026 393 K CB 0.861 32.869 32.500 -0.820 0.000 0.866 393 K HN 0.781 nan 8.250 nan 0.000 0.530 394 G N 0.084 108.251 108.800 -1.054 0.000 2.506 394 G HA2 0.381 4.356 3.960 0.025 0.000 0.292 394 G HA3 0.381 4.356 3.960 0.025 0.000 0.292 394 G C -2.319 172.346 174.900 -0.391 0.000 1.425 394 G CA -0.639 43.728 45.100 -1.222 0.000 0.788 394 G HN 0.008 nan 8.290 nan 0.000 0.490 395 Y N -0.078 119.905 120.300 -0.529 0.000 2.401 395 Y HA 0.727 5.292 4.550 0.025 0.000 0.330 395 Y C -1.983 173.897 175.900 -0.033 0.000 1.071 395 Y CA -1.524 56.584 58.100 0.014 0.000 1.049 395 Y CB 1.586 40.170 38.460 0.205 0.000 1.239 395 Y HN 0.447 nan 8.280 nan 0.000 0.437 396 F N 5.594 125.364 119.950 -0.299 0.000 2.467 396 F HA 0.546 5.088 4.527 0.024 0.000 0.336 396 F C -0.376 175.242 175.800 -0.304 0.000 1.123 396 F CA -1.165 56.741 58.000 -0.158 0.000 0.964 396 F CB 1.617 40.558 39.000 -0.098 0.000 1.136 396 F HN 0.213 nan 8.300 nan 0.000 0.447 397 V N 3.782 123.699 119.914 0.005 0.000 2.508 397 V HA -0.060 4.075 4.120 0.025 0.000 0.281 397 V C -0.263 175.916 176.094 0.141 0.000 1.041 397 V CA -0.575 61.716 62.300 -0.014 0.000 1.016 397 V CB 0.708 32.416 31.823 -0.193 0.000 0.984 397 V HN 0.740 nan 8.190 nan 0.000 0.478 398 W N 5.879 127.221 121.300 0.071 0.000 2.332 398 W HA 0.553 5.222 4.660 0.015 0.000 0.306 398 W C -0.062 176.576 176.519 0.197 0.000 1.149 398 W CA -0.080 57.340 57.345 0.124 0.000 1.271 398 W CB 1.534 31.092 29.460 0.165 0.000 1.243 398 W HN 0.618 nan 8.180 nan 0.000 0.459 399 S N 4.324 119.853 115.700 -0.285 0.000 2.632 399 S HA 0.279 4.763 4.470 0.025 0.000 0.289 399 S C 0.425 174.841 174.600 -0.307 0.000 1.115 399 S CA -0.726 57.031 58.200 -0.739 0.000 0.889 399 S CB 1.505 63.864 63.200 -1.401 0.000 1.116 399 S HN 0.529 nan 8.310 nan 0.000 0.486 400 L N 2.701 123.774 121.223 -0.250 0.000 2.013 400 L HA 0.249 4.604 4.340 0.025 0.000 0.212 400 L C -0.062 176.722 176.870 -0.143 0.000 1.073 400 L CA 2.018 56.778 54.840 -0.134 0.000 0.753 400 L CB -0.471 41.523 42.059 -0.109 0.000 0.890 400 L HN 0.632 nan 8.230 nan 0.000 0.432 401 L N -0.243 120.862 121.223 -0.195 0.000 2.381 401 L HA 0.358 4.713 4.340 0.025 0.000 0.268 401 L C -0.594 176.204 176.870 -0.121 0.000 0.997 401 L CA -1.256 53.500 54.840 -0.140 0.000 0.818 401 L CB 1.480 43.467 42.059 -0.120 0.000 1.310 401 L HN -0.137 nan 8.230 nan 0.000 0.416 402 D N 2.167 122.519 120.400 -0.079 0.000 2.472 402 D HA 0.181 4.836 4.640 0.025 0.000 0.237 402 D C -0.422 175.952 176.300 0.122 0.000 1.141 402 D CA 0.725 54.727 54.000 0.004 0.000 0.875 402 D CB 0.591 41.314 40.800 -0.127 0.000 1.192 402 D HN 0.661 nan 8.370 nan 0.000 0.450 403 N N -0.667 118.168 118.700 0.226 0.000 3.277 403 N HA 0.223 4.977 4.740 0.025 0.000 0.278 403 N C -1.445 174.160 175.510 0.158 0.000 1.544 403 N CA -0.917 52.281 53.050 0.246 0.000 0.869 403 N CB 0.161 38.675 38.487 0.045 0.000 1.584 403 N HN 0.200 nan 8.380 nan 0.000 0.564 404 F N 0.953 120.772 119.950 -0.218 0.000 2.487 404 F HA 0.283 4.850 4.527 0.067 0.000 0.364 404 F C 0.696 176.083 175.800 -0.688 0.000 1.126 404 F CA -0.307 57.227 58.000 -0.777 0.000 1.135 404 F CB 0.412 38.933 39.000 -0.798 0.000 1.127 404 F HN 0.623 nan 8.300 nan 0.000 0.559 405 E N 7.450 127.134 120.200 -0.861 0.000 2.346 405 E HA 0.142 4.507 4.350 0.025 0.000 0.317 405 E C -0.180 175.998 176.600 -0.702 0.000 1.404 405 E CA 0.021 56.049 56.400 -0.620 0.000 1.534 405 E CB -0.622 28.988 29.700 -0.149 0.000 1.309 405 E HN 0.724 nan 8.360 nan 0.000 0.499 406 W N 0.760 121.466 121.300 -0.990 0.000 2.047 406 W HA -0.469 4.194 4.660 0.004 0.000 0.283 406 W C 1.767 178.039 176.519 -0.412 0.000 1.201 406 W CA 0.816 57.694 57.345 -0.778 0.000 1.140 406 W CB -1.614 27.581 29.460 -0.441 0.000 0.885 406 W HN 0.325 nan 8.180 nan 0.000 0.538 407 A N 0.146 123.225 122.820 0.433 0.000 2.172 407 A HA -0.096 4.239 4.320 0.025 0.000 0.216 407 A C 1.552 179.236 177.584 0.166 0.000 1.154 407 A CA 1.819 54.117 52.037 0.435 0.000 0.701 407 A CB -0.541 18.802 19.000 0.570 0.000 0.789 407 A HN 0.453 nan 8.150 nan 0.000 0.465 408 E N -0.490 119.730 120.200 0.034 0.000 2.442 408 E HA 0.225 4.589 4.350 0.025 0.000 0.195 408 E C 1.467 177.958 176.600 -0.181 0.000 1.030 408 E CA 0.599 56.975 56.400 -0.040 0.000 0.869 408 E CB -0.598 29.093 29.700 -0.016 0.000 0.857 408 E HN 0.630 nan 8.360 nan 0.000 0.505 409 G N 1.330 109.853 108.800 -0.462 0.000 2.564 409 G HA2 -0.358 3.617 3.960 0.025 0.000 0.273 409 G HA3 -0.358 3.617 3.960 0.025 0.000 0.273 409 G C 0.390 174.935 174.900 -0.591 0.000 1.242 409 G CA 0.392 45.109 45.100 -0.637 0.000 0.951 409 G HN 0.287 nan 8.290 nan 0.000 0.564 410 Y N 1.813 122.048 120.300 -0.108 0.000 2.529 410 Y HA 0.189 4.765 4.550 0.043 0.000 0.290 410 Y C 3.035 178.919 175.900 -0.028 0.000 1.177 410 Y CA 1.330 59.359 58.100 -0.118 0.000 1.305 410 Y CB -0.036 38.225 38.460 -0.331 0.000 1.047 410 Y HN 0.619 nan 8.280 nan 0.000 0.522 411 S N -0.786 114.943 115.700 0.048 0.000 2.442 411 S HA -0.071 4.414 4.470 0.025 0.000 0.236 411 S C 0.602 175.207 174.600 0.008 0.000 1.007 411 S CA 0.631 58.855 58.200 0.041 0.000 0.965 411 S CB -0.110 63.096 63.200 0.010 0.000 0.773 411 S HN 0.020 nan 8.310 nan 0.000 0.504 412 K N 1.886 122.279 120.400 -0.012 0.000 2.307 412 K HA 0.419 4.754 4.320 0.025 0.000 0.263 412 K C -0.849 175.767 176.600 0.027 0.000 0.973 412 K CA -0.150 56.104 56.287 -0.056 0.000 0.846 412 K CB 1.571 34.031 32.500 -0.066 0.000 1.100 412 K HN 0.261 nan 8.250 nan 0.000 0.438 413 R N 2.569 123.034 120.500 -0.059 0.000 2.246 413 R HA 0.314 4.668 4.340 0.025 0.000 0.332 413 R C 0.083 176.352 176.300 -0.051 0.000 0.974 413 R CA -0.240 55.869 56.100 0.015 0.000 0.837 413 R CB 0.453 30.757 30.300 0.007 0.000 1.145 413 R HN 0.497 nan 8.270 nan 0.000 0.467 414 F N 0.335 120.295 119.950 0.017 0.000 2.678 414 F HA 0.237 4.767 4.527 0.005 0.000 0.305 414 F C 1.616 177.410 175.800 -0.010 0.000 1.090 414 F CA -0.341 57.690 58.000 0.051 0.000 1.272 414 F CB 0.854 39.995 39.000 0.234 0.000 1.060 414 F HN 0.592 nan 8.300 nan 0.000 0.576 415 G N 1.002 109.867 108.800 0.107 0.000 2.594 415 G HA2 0.254 4.229 3.960 0.025 0.000 0.243 415 G HA3 0.254 4.229 3.960 0.025 0.000 0.243 415 G C 1.065 175.985 174.900 0.034 0.000 1.229 415 G CA -0.356 44.749 45.100 0.009 0.000 0.843 415 G HN 0.435 nan 8.290 nan 0.000 0.578 416 I N -1.500 119.073 120.570 0.005 0.000 3.793 416 I HA 0.292 4.477 4.170 0.025 0.000 0.315 416 I C -0.326 175.777 176.117 -0.022 0.000 1.275 416 I CA -0.082 61.229 61.300 0.018 0.000 1.214 416 I CB 0.119 38.139 38.000 0.034 0.000 1.018 416 I HN -0.001 nan 8.210 nan 0.000 0.439 417 V N 1.362 121.255 119.914 -0.034 0.000 2.444 417 V HA 0.288 4.423 4.120 0.025 0.000 0.294 417 V C -0.781 175.308 176.094 -0.007 0.000 1.022 417 V CA -0.714 61.562 62.300 -0.041 0.000 0.850 417 V CB 1.398 33.178 31.823 -0.072 0.000 0.992 417 V HN 0.204 nan 8.190 nan 0.000 0.426 418 Y N 4.803 125.035 120.300 -0.114 0.000 2.346 418 Y HA 0.503 5.070 4.550 0.029 0.000 0.330 418 Y C -0.109 175.680 175.900 -0.184 0.000 1.178 418 Y CA 0.100 58.122 58.100 -0.130 0.000 1.331 418 Y CB 1.259 39.650 38.460 -0.115 0.000 1.253 418 Y HN 0.405 nan 8.280 nan 0.000 0.529 419 V N 6.488 126.002 119.914 -0.667 0.000 2.409 419 V HA 0.146 4.281 4.120 0.025 0.000 0.291 419 V C -0.686 174.835 176.094 -0.956 0.000 1.020 419 V CA -1.019 60.882 62.300 -0.666 0.000 0.848 419 V CB 1.443 32.843 31.823 -0.705 0.000 0.990 419 V HN 0.726 nan 8.190 nan 0.000 0.430 420 D N 3.645 123.802 120.400 -0.405 0.000 2.365 420 D HA 0.161 4.816 4.640 0.025 0.000 0.237 420 D C 0.347 176.489 176.300 -0.263 0.000 1.190 420 D CA -0.084 53.782 54.000 -0.224 0.000 0.867 420 D CB 0.963 41.788 40.800 0.042 0.000 1.050 420 D HN 0.491 nan 8.370 nan 0.000 0.491 421 Y N 1.628 121.855 120.300 -0.122 0.000 2.509 421 Y HA -0.122 4.449 4.550 0.035 0.000 0.293 421 Y C 2.611 178.446 175.900 -0.108 0.000 1.133 421 Y CA 0.820 58.826 58.100 -0.158 0.000 1.283 421 Y CB -0.226 38.080 38.460 -0.256 0.000 1.001 421 Y HN 0.445 nan 8.280 nan 0.000 0.555 422 S N -1.191 114.544 115.700 0.057 0.000 2.406 422 S HA -0.135 4.350 4.470 0.025 0.000 0.228 422 S C 1.796 176.403 174.600 0.011 0.000 1.020 422 S CA 1.462 59.680 58.200 0.030 0.000 0.965 422 S CB -0.800 62.417 63.200 0.028 0.000 0.798 422 S HN 0.495 nan 8.310 nan 0.000 0.488 423 T N -3.311 111.242 114.554 -0.001 0.000 3.010 423 T HA 0.274 4.638 4.350 0.025 0.000 0.257 423 T C 0.539 175.227 174.700 -0.020 0.000 1.020 423 T CA 0.134 62.229 62.100 -0.009 0.000 0.938 423 T CB 0.005 68.868 68.868 -0.009 0.000 1.049 423 T HN 0.186 nan 8.240 nan 0.000 0.522 424 Q N 0.233 120.014 119.800 -0.033 0.000 2.406 424 Q HA -0.187 4.168 4.340 0.025 0.000 0.236 424 Q C 0.101 176.064 176.000 -0.062 0.000 0.799 424 Q CA 1.004 56.777 55.803 -0.050 0.000 1.286 424 Q CB -1.759 26.969 28.738 -0.017 0.000 1.615 424 Q HN 0.791 nan 8.270 nan 0.000 0.621 425 K N 1.359 121.728 120.400 -0.052 0.000 2.484 425 K HA 0.141 4.476 4.320 0.025 0.000 0.280 425 K C -0.155 176.418 176.600 -0.045 0.000 1.013 425 K CA 0.192 56.456 56.287 -0.038 0.000 1.029 425 K CB 0.496 32.988 32.500 -0.014 0.000 0.902 425 K HN -0.082 nan 8.250 nan 0.000 0.481 426 R N 3.798 124.274 120.500 -0.040 0.000 2.312 426 R HA 0.428 4.782 4.340 0.025 0.000 0.311 426 R C -0.694 175.601 176.300 -0.009 0.000 1.004 426 R CA -0.257 55.821 56.100 -0.036 0.000 0.902 426 R CB 0.859 31.128 30.300 -0.052 0.000 1.073 426 R HN 0.532 nan 8.270 nan 0.000 0.457 427 I N 2.734 123.318 120.570 0.024 0.000 2.439 427 I HA 0.232 4.417 4.170 0.025 0.000 0.285 427 I C -0.479 175.616 176.117 -0.037 0.000 1.021 427 I CA -1.132 60.166 61.300 -0.004 0.000 1.091 427 I CB 2.041 40.027 38.000 -0.024 0.000 1.242 427 I HN 0.197 nan 8.210 nan 0.000 0.439 428 V N 7.050 126.900 119.914 -0.106 0.000 2.540 428 V HA 0.003 4.138 4.120 0.025 0.000 0.297 428 V C 0.724 176.669 176.094 -0.248 0.000 1.024 428 V CA 0.044 62.186 62.300 -0.263 0.000 1.105 428 V CB -0.081 31.411 31.823 -0.551 0.000 0.938 428 V HN 0.657 nan 8.190 nan 0.000 0.482 429 K N 3.329 123.623 120.400 -0.176 0.000 2.102 429 K HA 0.208 4.542 4.320 0.025 0.000 0.244 429 K C 0.616 177.201 176.600 -0.026 0.000 1.021 429 K CA -0.763 55.480 56.287 -0.073 0.000 0.913 429 K CB 0.526 33.025 32.500 -0.002 0.000 1.062 429 K HN 0.507 nan 8.250 nan 0.000 0.485 430 D N 0.588 121.056 120.400 0.113 0.000 2.149 430 D HA -0.165 4.490 4.640 0.025 0.000 0.198 430 D C 1.868 178.322 176.300 0.256 0.000 0.990 430 D CA 1.703 55.866 54.000 0.271 0.000 0.839 430 D CB -0.230 40.712 40.800 0.236 0.000 0.948 430 D HN 0.554 nan 8.370 nan 0.000 0.460 431 S N -0.360 115.438 115.700 0.164 0.000 2.399 431 S HA -0.079 4.406 4.470 0.025 0.000 0.231 431 S C 2.228 177.014 174.600 0.310 0.000 1.022 431 S CA 1.194 59.534 58.200 0.233 0.000 0.983 431 S CB -0.851 62.432 63.200 0.139 0.000 0.803 431 S HN 0.273 nan 8.310 nan 0.000 0.480 432 G N 0.562 109.431 108.800 0.114 0.000 2.421 432 G HA2 -0.126 3.848 3.960 0.025 0.000 0.216 432 G HA3 -0.126 3.848 3.960 0.025 0.000 0.216 432 G C 1.196 176.123 174.900 0.044 0.000 1.171 432 G CA 0.893 46.006 45.100 0.020 0.000 0.775 432 G HN 0.564 nan 8.290 nan 0.000 0.543 433 Y N -0.885 119.509 120.300 0.157 0.000 2.181 433 Y HA -0.050 4.516 4.550 0.026 0.000 0.288 433 Y C 2.466 178.449 175.900 0.137 0.000 1.146 433 Y CA 0.589 58.756 58.100 0.113 0.000 1.164 433 Y CB -0.803 37.714 38.460 0.096 0.000 0.982 433 Y HN 0.397 nan 8.280 nan 0.000 0.515 434 W N -0.425 120.994 121.300 0.199 0.000 2.335 434 W HA -0.346 4.329 4.660 0.025 0.000 0.311 434 W C 2.351 178.930 176.519 0.101 0.000 1.213 434 W CA 2.204 59.623 57.345 0.125 0.000 1.274 434 W CB -0.931 28.602 29.460 0.123 0.000 1.148 434 W HN 0.181 nan 8.180 nan 0.000 0.498 435 Y N 0.679 121.010 120.300 0.051 0.000 2.263 435 Y HA -0.134 4.432 4.550 0.028 0.000 0.292 435 Y C 2.817 178.521 175.900 -0.327 0.000 1.130 435 Y CA 1.969 59.932 58.100 -0.228 0.000 1.179 435 Y CB -1.150 37.373 38.460 0.105 0.000 0.998 435 Y HN -0.013 nan 8.280 nan 0.000 0.532 436 S N 0.125 115.733 115.700 -0.154 0.000 2.374 436 S HA -0.284 4.201 4.470 0.025 0.000 0.227 436 S C 2.032 176.426 174.600 -0.342 0.000 1.037 436 S CA 1.986 60.050 58.200 -0.228 0.000 1.024 436 S CB -0.644 62.529 63.200 -0.045 0.000 0.861 436 S HN 0.687 nan 8.310 nan 0.000 0.456 437 N N 0.277 118.777 118.700 -0.333 0.000 2.188 437 N HA -0.033 4.722 4.740 0.025 0.000 0.184 437 N C 1.533 176.704 175.510 -0.565 0.000 1.018 437 N CA 1.390 54.217 53.050 -0.371 0.000 0.858 437 N CB -0.339 37.975 38.487 -0.288 0.000 0.989 437 N HN 0.273 nan 8.380 nan 0.000 0.426 438 V N -0.211 119.190 119.914 -0.855 0.000 2.332 438 V HA -0.208 3.927 4.120 0.025 0.000 0.248 438 V C 2.232 177.653 176.094 -1.122 0.000 1.055 438 V CA 1.439 63.114 62.300 -1.043 0.000 1.038 438 V CB -0.501 30.521 31.823 -1.335 0.000 0.651 438 V HN 0.187 nan 8.190 nan 0.000 0.450 439 V N -0.086 119.137 119.914 -1.152 0.000 2.295 439 V HA -0.283 3.851 4.120 0.025 0.000 0.246 439 V C 2.646 178.445 176.094 -0.491 0.000 1.049 439 V CA 2.356 64.071 62.300 -0.975 0.000 1.024 439 V CB -0.893 30.510 31.823 -0.699 0.000 0.648 439 V HN 0.569 nan 8.190 nan 0.000 0.447 440 K N 0.374 120.543 120.400 -0.384 0.000 2.063 440 K HA -0.204 4.131 4.320 0.025 0.000 0.208 440 K C 1.673 178.162 176.600 -0.185 0.000 1.048 440 K CA 2.265 58.418 56.287 -0.224 0.000 0.928 440 K CB -0.972 31.413 32.500 -0.191 0.000 0.713 440 K HN 0.803 nan 8.250 nan 0.000 0.442 441 N N 0.256 118.807 118.700 -0.247 0.000 2.398 441 N HA 0.027 4.782 4.740 0.025 0.000 0.188 441 N C 0.112 175.565 175.510 -0.095 0.000 1.122 441 N CA 0.388 53.338 53.050 -0.166 0.000 0.866 441 N CB -0.020 38.344 38.487 -0.205 0.000 0.970 441 N HN 0.432 nan 8.380 nan 0.000 0.462 442 N N 0.382 119.012 118.700 -0.115 0.000 2.716 442 N HA -0.187 4.568 4.740 0.025 0.000 0.250 442 N C -0.230 175.428 175.510 0.247 0.000 1.033 442 N CA 1.082 54.218 53.050 0.145 0.000 0.727 442 N CB -1.135 37.514 38.487 0.269 0.000 0.950 442 N HN 0.547 nan 8.380 nan 0.000 0.541 443 G N -1.976 106.778 108.800 -0.077 0.000 2.332 443 G HA2 0.216 4.191 3.960 0.025 0.000 0.265 443 G HA3 0.216 4.191 3.960 0.025 0.000 0.265 443 G C -1.464 173.346 174.900 -0.150 0.000 1.329 443 G CA -0.448 44.711 45.100 0.099 0.000 0.949 443 G HN 0.284 nan 8.290 nan 0.000 0.476 444 L N 0.072 121.262 121.223 -0.056 0.000 2.309 444 L HA 0.662 5.016 4.340 0.025 0.000 0.282 444 L C 1.054 177.854 176.870 -0.116 0.000 1.036 444 L CA -0.464 54.316 54.840 -0.101 0.000 0.806 444 L CB 1.933 43.977 42.059 -0.025 0.000 1.220 444 L HN 0.824 nan 8.230 nan 0.000 0.429 445 E N 0.589 120.731 120.200 -0.095 0.000 2.413 445 E HA 0.088 4.452 4.350 0.025 0.000 0.203 445 E C -0.574 175.994 176.600 -0.054 0.000 0.957 445 E CA 0.262 56.613 56.400 -0.082 0.000 0.950 445 E CB 0.745 30.394 29.700 -0.085 0.000 0.957 445 E HN 0.739 nan 8.360 nan 0.000 0.497 446 D N 0.000 120.387 120.400 -0.022 0.000 6.856 446 D HA 0.000 4.655 4.640 0.025 0.000 0.175 446 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 446 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 446 D HN 0.000 nan 8.370 nan 0.000 0.683