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 2vrj_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 XXXIRAVRFM HQFNNYPLFL DATA SEQUENCE NPIYRGDYPE LVLEFAREYL PENYKDDMSE IQEKIDFVGL NYYSGHLVKF DATA SEQUENCE DPXXPAKVSF VERDLPKTAM GWEIVPEGIY WILKKVKEEY NPPEVYITEN DATA SEQUENCE GAAFDDVVSE DGRVHDQNRI DYLKAHIGQA WKAIQEGVPL KGYFVWSLLD DATA SEQUENCE NFEWAEGYSK RFGIVYVDYS TQKRIVKDSG YWYSNVVKNN GLE 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 0.000 175.869 176.094 -0.375 0.000 1.182 3 V CA 0.000 62.181 62.300 -0.198 0.000 1.235 3 V CB 0.000 31.753 31.823 -0.117 0.000 1.184 4 K N 1.660 121.769 120.400 -0.486 0.000 2.527 4 K HA 0.576 4.900 4.320 0.007 0.000 0.240 4 K C -0.831 175.514 176.600 -0.425 0.000 0.989 4 K CA -0.624 55.046 56.287 -1.028 0.000 0.985 4 K CB 1.993 33.641 32.500 -1.420 0.000 1.221 4 K HN 0.647 nan 8.250 nan 0.000 0.458 5 K N 3.007 123.366 120.400 -0.068 0.000 2.156 5 K HA 0.398 4.722 4.320 0.007 0.000 0.271 5 K C -0.673 176.140 176.600 0.355 0.000 0.995 5 K CA -0.484 55.922 56.287 0.199 0.000 0.890 5 K CB 0.317 32.901 32.500 0.139 0.000 1.073 5 K HN 0.289 nan 8.250 nan 0.000 0.454 6 F N 3.177 123.219 119.950 0.153 0.000 2.368 6 F HA 0.453 4.984 4.527 0.007 0.000 0.315 6 F C -1.453 174.362 175.800 0.025 0.000 1.145 6 F CA -2.067 55.929 58.000 -0.007 0.000 1.095 6 F CB 0.424 39.171 39.000 -0.421 0.000 1.286 6 F HN 0.473 nan 8.300 nan 0.000 0.530 7 P HA 0.193 nan 4.420 nan 0.000 0.269 7 P C -0.636 176.787 177.300 0.205 0.000 1.215 7 P CA -0.073 63.113 63.100 0.143 0.000 0.780 7 P CB 0.075 31.854 31.700 0.132 0.000 0.898 8 E N 1.091 121.380 120.200 0.148 0.000 2.502 8 E HA 0.313 4.667 4.350 0.007 0.000 0.261 8 E C 1.419 178.112 176.600 0.155 0.000 0.974 8 E CA 0.293 56.780 56.400 0.144 0.000 0.936 8 E CB -1.247 28.513 29.700 0.099 0.000 0.926 8 E HN 0.902 nan 8.360 nan 0.000 0.459 9 G N 1.271 110.168 108.800 0.162 0.000 2.189 9 G HA2 -0.249 3.715 3.960 0.007 0.000 0.267 9 G HA3 -0.249 3.715 3.960 0.007 0.000 0.267 9 G C 0.329 175.306 174.900 0.128 0.000 0.975 9 G CA 0.254 45.435 45.100 0.135 0.000 0.644 9 G HN 1.400 nan 8.290 nan 0.000 0.537 10 F N 0.489 120.441 119.950 0.004 0.000 2.623 10 F HA 0.358 4.889 4.527 0.006 0.000 0.386 10 F C 0.691 176.345 175.800 -0.242 0.000 1.068 10 F CA -0.296 57.623 58.000 -0.135 0.000 1.265 10 F CB 0.386 39.296 39.000 -0.150 0.000 1.026 10 F HN 0.103 nan 8.300 nan 0.000 0.568 11 L N 8.110 128.826 121.223 -0.845 0.000 2.261 11 L HA 0.264 4.608 4.340 0.007 0.000 0.289 11 L C -1.460 174.924 176.870 -0.809 0.000 1.059 11 L CA -0.255 54.241 54.840 -0.573 0.000 0.816 11 L CB 0.054 41.906 42.059 -0.344 0.000 1.191 11 L HN 0.552 nan 8.230 nan 0.000 0.431 12 W N 4.731 125.867 121.300 -0.273 0.000 2.335 12 W HA 0.673 5.336 4.660 0.005 0.000 0.307 12 W C 0.639 176.990 176.519 -0.279 0.000 1.117 12 W CA -0.277 56.963 57.345 -0.175 0.000 1.228 12 W CB 1.671 31.049 29.460 -0.138 0.000 1.240 12 W HN 0.702 nan 8.180 nan 0.000 0.468 13 G N 0.777 109.449 108.800 -0.214 0.000 2.949 13 G HA2 0.777 4.741 3.960 0.007 0.000 0.285 13 G HA3 0.777 4.741 3.960 0.007 0.000 0.285 13 G C -1.786 173.228 174.900 0.190 0.000 1.395 13 G CA -0.795 44.141 45.100 -0.272 0.000 0.901 13 G HN 0.242 nan 8.290 nan 0.000 0.519 14 V N -0.582 119.552 119.914 0.368 0.000 2.925 14 V HA 0.828 4.952 4.120 0.007 0.000 0.311 14 V C -0.094 176.277 176.094 0.461 0.000 1.104 14 V CA -0.576 61.938 62.300 0.357 0.000 0.954 14 V CB 1.629 33.601 31.823 0.249 0.000 1.022 14 V HN 1.356 nan 8.190 nan 0.000 0.427 15 A N 2.130 125.099 122.820 0.247 0.000 2.401 15 A HA 1.027 5.351 4.320 0.007 0.000 0.310 15 A C -0.216 177.233 177.584 -0.225 0.000 1.075 15 A CA -0.126 51.992 52.037 0.135 0.000 0.746 15 A CB 2.044 21.203 19.000 0.266 0.000 1.277 15 A HN 1.143 nan 8.150 nan 0.000 0.425 16 T N -1.961 112.499 114.554 -0.157 0.000 2.778 16 T HA 0.888 5.242 4.350 0.007 0.000 0.293 16 T C -0.498 174.184 174.700 -0.030 0.000 1.144 16 T CA -0.185 61.713 62.100 -0.336 0.000 1.010 16 T CB 1.568 70.358 68.868 -0.129 0.000 1.325 16 T HN 2.174 nan 8.240 nan 0.000 0.515 17 A N 0.504 123.290 122.820 -0.057 0.000 2.449 17 A HA 0.718 5.042 4.320 0.007 0.000 0.302 17 A C 1.129 178.704 177.584 -0.015 0.000 1.048 17 A CA -0.142 51.782 52.037 -0.188 0.000 0.708 17 A CB 1.406 19.928 19.000 -0.797 0.000 1.274 17 A HN 1.446 nan 8.150 nan 0.000 0.410 18 S N 1.224 117.002 115.700 0.131 0.000 2.359 18 S HA -0.300 4.174 4.470 0.007 0.000 0.222 18 S C 1.662 176.391 174.600 0.214 0.000 1.038 18 S CA 2.213 60.583 58.200 0.284 0.000 1.051 18 S CB -0.856 62.594 63.200 0.416 0.000 0.944 18 S HN 1.005 nan 8.310 nan 0.000 0.433 19 Y N 2.574 122.930 120.300 0.092 0.000 2.421 19 Y HA 0.020 4.564 4.550 -0.009 0.000 0.292 19 Y C 2.575 178.374 175.900 -0.168 0.000 1.136 19 Y CA 1.337 59.446 58.100 0.015 0.000 1.255 19 Y CB -0.394 38.132 38.460 0.109 0.000 0.991 19 Y HN 0.379 nan 8.280 nan 0.000 0.552 20 Q N -0.501 119.177 119.800 -0.204 0.000 2.245 20 Q HA -0.025 4.319 4.340 0.007 0.000 0.201 20 Q C 1.897 177.824 176.000 -0.122 0.000 0.955 20 Q CA 1.703 57.339 55.803 -0.278 0.000 0.870 20 Q CB 0.131 28.660 28.738 -0.348 0.000 0.945 20 Q HN 0.744 nan 8.270 nan 0.000 0.461 21 I N -4.267 116.260 120.570 -0.073 0.000 4.433 21 I HA 0.164 4.338 4.170 0.007 0.000 0.322 21 I C 1.497 177.674 176.117 0.100 0.000 1.284 21 I CA 0.049 61.353 61.300 0.008 0.000 1.269 21 I CB 0.198 38.158 38.000 -0.067 0.000 1.219 21 I HN -0.123 nan 8.210 nan 0.000 0.436 22 E N 2.412 122.679 120.200 0.111 0.000 2.047 22 E HA 0.158 4.512 4.350 0.007 0.000 0.191 22 E C 1.382 178.036 176.600 0.090 0.000 0.987 22 E CA 1.035 57.566 56.400 0.218 0.000 0.799 22 E CB -0.235 29.611 29.700 0.243 0.000 0.752 22 E HN 0.651 nan 8.360 nan 0.000 0.449 23 G N 0.415 109.170 108.800 -0.074 0.000 2.752 23 G HA2 -0.331 3.633 3.960 0.007 0.000 0.234 23 G HA3 -0.331 3.633 3.960 0.007 0.000 0.234 23 G C 0.117 174.916 174.900 -0.168 0.000 1.367 23 G CA -0.196 44.834 45.100 -0.117 0.000 0.879 23 G HN 0.305 nan 8.290 nan 0.000 0.563 24 S N -0.227 115.368 115.700 -0.174 0.000 3.559 24 S HA -0.170 4.304 4.470 0.007 0.000 0.369 24 S C -0.319 174.054 174.600 -0.378 0.000 0.987 24 S CA 1.399 59.417 58.200 -0.303 0.000 1.187 24 S CB -0.791 62.125 63.200 -0.473 0.000 0.914 24 S HN 0.992 nan 8.310 nan 0.000 0.480 25 P HA -0.077 nan 4.420 nan 0.000 0.219 25 P C 0.877 178.066 177.300 -0.186 0.000 1.146 25 P CA 1.082 64.120 63.100 -0.104 0.000 0.808 25 P CB 0.006 31.758 31.700 0.086 0.000 0.779 26 L N -1.946 119.141 121.223 -0.227 0.000 2.857 26 L HA 0.359 4.703 4.340 0.007 0.000 0.249 26 L C 1.115 177.873 176.870 -0.188 0.000 1.172 26 L CA -0.637 54.076 54.840 -0.212 0.000 0.980 26 L CB -0.149 41.772 42.059 -0.231 0.000 1.299 26 L HN -0.179 nan 8.230 nan 0.000 0.535 27 A N -0.061 122.595 122.820 -0.275 0.000 2.445 27 A HA 0.141 4.465 4.320 0.007 0.000 0.242 27 A C 0.492 177.994 177.584 -0.137 0.000 1.075 27 A CA -0.063 51.832 52.037 -0.237 0.000 0.777 27 A CB 0.005 18.768 19.000 -0.396 0.000 1.013 27 A HN 0.508 nan 8.150 nan 0.000 0.493 28 D N 0.460 120.843 120.400 -0.028 0.000 2.689 28 D HA -0.196 4.448 4.640 0.007 0.000 0.237 28 D C 1.019 177.334 176.300 0.025 0.000 1.148 28 D CA 2.276 56.297 54.000 0.034 0.000 0.656 28 D CB -1.490 39.380 40.800 0.116 0.000 1.050 28 D HN 1.918 nan 8.370 nan 0.000 0.426 29 G N -1.368 107.431 108.800 -0.002 0.000 2.162 29 G HA2 -0.173 3.791 3.960 0.007 0.000 0.260 29 G HA3 -0.173 3.791 3.960 0.007 0.000 0.260 29 G C 0.565 175.467 174.900 0.004 0.000 0.976 29 G CA 0.723 45.826 45.100 0.005 0.000 0.655 29 G HN 1.263 nan 8.290 nan 0.000 0.533 30 A N 0.266 123.077 122.820 -0.015 0.000 2.498 30 A HA 0.620 4.944 4.320 0.007 0.000 0.239 30 A C 1.248 178.816 177.584 -0.027 0.000 1.068 30 A CA 1.066 53.102 52.037 -0.002 0.000 0.766 30 A CB 0.334 19.313 19.000 -0.035 0.000 1.003 30 A HN 1.796 nan 8.150 nan 0.000 0.497 31 G N 1.000 109.799 108.800 -0.002 0.000 2.537 31 G HA2 0.482 4.445 3.960 0.007 0.000 0.273 31 G HA3 0.482 4.445 3.960 0.007 0.000 0.273 31 G C 0.212 175.089 174.900 -0.039 0.000 1.189 31 G CA -0.853 44.233 45.100 -0.024 0.000 0.881 31 G HN 0.762 nan 8.290 nan 0.000 0.535 32 M N 1.011 120.574 119.600 -0.062 0.000 2.252 32 M HA 0.176 4.660 4.480 0.007 0.000 0.333 32 M C 1.007 177.350 176.300 0.072 0.000 1.111 32 M CA 0.049 55.301 55.300 -0.081 0.000 1.140 32 M CB 0.850 33.365 32.600 -0.142 0.000 1.538 32 M HN 0.636 nan 8.290 nan 0.000 0.448 33 S N 2.338 118.119 115.700 0.135 0.000 2.722 33 S HA 0.458 4.932 4.470 0.007 0.000 0.292 33 S C 0.923 175.662 174.600 0.231 0.000 1.135 33 S CA -1.008 57.310 58.200 0.196 0.000 1.003 33 S CB 0.772 64.112 63.200 0.234 0.000 1.067 33 S HN 0.798 nan 8.310 nan 0.000 0.546 34 I N -2.970 117.741 120.570 0.234 0.000 2.614 34 I HA 0.079 4.253 4.170 0.007 0.000 0.258 34 I C 1.513 177.633 176.117 0.005 0.000 1.189 34 I CA 0.757 62.162 61.300 0.176 0.000 1.462 34 I CB -0.362 37.689 38.000 0.085 0.000 1.092 34 I HN 0.620 nan 8.210 nan 0.000 0.442 35 W N 1.017 122.315 121.300 -0.003 0.000 2.476 35 W HA -0.046 4.593 4.660 -0.036 0.000 0.281 35 W C 2.652 179.104 176.519 -0.112 0.000 1.230 35 W CA 1.456 58.708 57.345 -0.155 0.000 1.287 35 W CB -0.377 28.718 29.460 -0.609 0.000 1.108 35 W HN 0.275 nan 8.180 nan 0.000 0.567 36 H N 0.050 119.166 119.070 0.077 0.000 2.290 36 H HA -0.208 4.356 4.556 0.012 0.000 0.298 36 H C 2.425 177.878 175.328 0.208 0.000 1.087 36 H CA 3.201 59.393 56.048 0.241 0.000 1.291 36 H CB -0.425 29.414 29.762 0.128 0.000 1.369 36 H HN 0.011 nan 8.280 nan 0.000 0.492 37 T N -2.219 112.355 114.554 0.034 0.000 2.821 37 T HA -0.180 4.174 4.350 0.007 0.000 0.267 37 T C 2.033 176.731 174.700 -0.004 0.000 1.046 37 T CA 1.156 63.189 62.100 -0.112 0.000 1.139 37 T CB -0.877 67.771 68.868 -0.367 0.000 0.871 37 T HN 0.301 nan 8.240 nan 0.000 0.454 38 F N 3.247 123.114 119.950 -0.138 0.000 2.102 38 F HA -0.084 4.439 4.527 -0.006 0.000 0.298 38 F C 2.763 178.512 175.800 -0.085 0.000 1.105 38 F CA 1.772 59.653 58.000 -0.199 0.000 1.239 38 F CB -0.569 38.122 39.000 -0.514 0.000 0.991 38 F HN 0.342 nan 8.300 nan 0.000 0.474 39 S N -1.560 114.199 115.700 0.099 0.000 2.447 39 S HA -0.215 4.259 4.470 0.007 0.000 0.233 39 S C 1.502 175.998 174.600 -0.172 0.000 1.006 39 S CA 1.357 59.606 58.200 0.082 0.000 0.957 39 S CB -1.015 62.402 63.200 0.362 0.000 0.773 39 S HN 0.592 nan 8.310 nan 0.000 0.507 40 H N 0.980 119.960 119.070 -0.150 0.000 2.539 40 H HA 0.318 4.887 4.556 0.022 0.000 0.267 40 H C -0.162 175.074 175.328 -0.154 0.000 0.982 40 H CA 0.566 56.507 56.048 -0.179 0.000 1.146 40 H CB 0.134 29.716 29.762 -0.299 0.000 1.382 40 H HN 0.311 nan 8.280 nan 0.000 0.577 41 T N 2.847 117.330 114.554 -0.120 0.000 2.733 41 T HA 0.196 4.550 4.350 0.007 0.000 0.294 41 T C -2.387 172.210 174.700 -0.171 0.000 0.956 41 T CA -1.611 60.402 62.100 -0.146 0.000 0.987 41 T CB 1.341 70.092 68.868 -0.196 0.000 0.920 41 T HN 0.016 nan 8.240 nan 0.000 0.470 42 P HA 0.230 nan 4.420 nan 0.000 0.265 42 P C 1.114 178.350 177.300 -0.107 0.000 1.193 42 P CA 0.845 63.891 63.100 -0.090 0.000 0.765 42 P CB 0.384 32.051 31.700 -0.054 0.000 0.823 43 G N 2.803 111.548 108.800 -0.091 0.000 2.217 43 G HA2 -0.269 3.695 3.960 0.007 0.000 0.246 43 G HA3 -0.269 3.695 3.960 0.007 0.000 0.246 43 G C 1.177 176.012 174.900 -0.108 0.000 0.990 43 G CA 0.048 45.101 45.100 -0.078 0.000 0.627 43 G HN 0.483 nan 8.290 nan 0.000 0.522 44 N N -0.240 118.328 118.700 -0.219 0.000 2.395 44 N HA 0.215 4.959 4.740 0.007 0.000 0.175 44 N C 0.532 175.991 175.510 -0.085 0.000 1.029 44 N CA 1.347 54.187 53.050 -0.350 0.000 0.897 44 N CB 0.468 38.295 38.487 -1.099 0.000 0.991 44 N HN 0.429 nan 8.380 nan 0.000 0.441 45 V N 1.403 121.309 119.914 -0.014 0.000 2.588 45 V HA 0.214 4.338 4.120 0.007 0.000 0.304 45 V C 0.125 176.256 176.094 0.062 0.000 1.042 45 V CA -1.240 61.130 62.300 0.117 0.000 0.877 45 V CB 2.600 34.572 31.823 0.248 0.000 0.996 45 V HN -0.057 nan 8.190 nan 0.000 0.425 46 K N 3.803 124.237 120.400 0.056 0.000 2.530 46 K HA -0.036 4.288 4.320 0.007 0.000 0.280 46 K C 0.676 177.294 176.600 0.031 0.000 1.004 46 K CA 0.586 56.892 56.287 0.031 0.000 1.071 46 K CB -0.045 32.464 32.500 0.015 0.000 0.876 46 K HN 0.787 nan 8.250 nan 0.000 0.487 47 N N 1.198 119.914 118.700 0.027 0.000 2.778 47 N HA -0.204 4.539 4.740 0.007 0.000 0.249 47 N C 0.583 176.113 175.510 0.032 0.000 1.069 47 N CA 1.327 54.396 53.050 0.031 0.000 0.831 47 N CB -1.384 37.129 38.487 0.043 0.000 1.142 47 N HN 1.028 nan 8.380 nan 0.000 0.573 48 G N -0.240 108.574 108.800 0.024 0.000 2.179 48 G HA2 -0.314 3.650 3.960 0.007 0.000 0.257 48 G HA3 -0.314 3.650 3.960 0.007 0.000 0.257 48 G C -0.256 174.662 174.900 0.030 0.000 1.010 48 G CA 0.576 45.679 45.100 0.005 0.000 0.736 48 G HN 0.514 nan 8.290 nan 0.000 0.513 49 D N 0.553 121.013 120.400 0.100 0.000 2.399 49 D HA 0.540 5.184 4.640 0.007 0.000 0.241 49 D C 1.157 177.599 176.300 0.235 0.000 1.133 49 D CA 1.260 55.379 54.000 0.197 0.000 0.890 49 D CB 1.223 42.151 40.800 0.213 0.000 1.201 49 D HN 0.569 nan 8.370 nan 0.000 0.432 50 T N -2.767 111.870 114.554 0.139 0.000 2.864 50 T HA 0.597 4.951 4.350 0.007 0.000 0.289 50 T C 0.819 175.260 174.700 -0.432 0.000 1.082 50 T CA -0.901 61.135 62.100 -0.106 0.000 1.009 50 T CB 1.510 70.215 68.868 -0.273 0.000 1.234 50 T HN 0.168 nan 8.240 nan 0.000 0.526 51 G N -0.217 108.169 108.800 -0.691 0.000 3.383 51 G HA2 0.189 4.153 3.960 0.007 0.000 0.251 51 G HA3 0.189 4.153 3.960 0.007 0.000 0.251 51 G C 0.472 175.108 174.900 -0.439 0.000 1.203 51 G CA -0.215 44.268 45.100 -1.028 0.000 0.852 51 G HN 0.726 nan 8.290 nan 0.000 0.531 52 D N 0.278 120.608 120.400 -0.117 0.000 2.123 52 D HA -0.117 4.527 4.640 0.007 0.000 0.196 52 D C 2.426 178.689 176.300 -0.062 0.000 0.992 52 D CA 1.110 55.111 54.000 0.002 0.000 0.833 52 D CB 0.293 41.145 40.800 0.088 0.000 0.954 52 D HN 0.294 nan 8.370 nan 0.000 0.455 53 V N -0.700 119.164 119.914 -0.083 0.000 2.911 53 V HA 0.374 4.498 4.120 0.007 0.000 0.237 53 V C 1.350 177.401 176.094 -0.073 0.000 1.156 53 V CA 0.570 62.825 62.300 -0.074 0.000 1.180 53 V CB -0.250 31.525 31.823 -0.080 0.000 0.932 53 V HN 0.316 nan 8.190 nan 0.000 0.483 54 A N 0.355 123.117 122.820 -0.096 0.000 5.391 54 A HA -0.378 3.946 4.320 0.007 0.000 0.315 54 A C 1.372 178.997 177.584 0.069 0.000 1.874 54 A CA 1.869 53.916 52.037 0.016 0.000 0.714 54 A CB -2.028 16.967 19.000 -0.008 0.000 1.335 54 A HN 0.732 nan 8.150 nan 0.000 0.382 55 C N 0.027 119.421 119.300 0.157 0.000 2.625 55 C HA 0.458 4.922 4.460 0.007 0.000 0.285 55 C C 1.026 176.095 174.990 0.131 0.000 1.279 55 C CA 0.932 60.049 59.018 0.165 0.000 1.698 55 C CB -1.303 26.519 27.740 0.137 0.000 1.821 55 C HN 1.063 nan 8.230 nan 0.000 0.600 56 D N 0.444 120.912 120.400 0.113 0.000 2.792 56 D HA -0.277 4.366 4.640 0.007 0.000 0.231 56 D C 0.714 177.126 176.300 0.188 0.000 1.160 56 D CA 1.075 55.146 54.000 0.118 0.000 0.697 56 D CB -1.471 39.371 40.800 0.069 0.000 1.070 56 D HN 0.752 nan 8.370 nan 0.000 0.426 57 H N -1.437 117.722 119.070 0.149 0.000 2.489 57 H HA -0.137 4.423 4.556 0.007 0.000 0.293 57 H C 1.673 177.227 175.328 0.377 0.000 1.066 57 H CA 2.044 58.227 56.048 0.225 0.000 1.305 57 H CB -0.226 29.670 29.762 0.224 0.000 1.386 57 H HN 0.477 nan 8.280 nan 0.000 0.551 58 Y N 0.579 120.977 120.300 0.163 0.000 2.256 58 Y HA -0.218 4.336 4.550 0.007 0.000 0.288 58 Y C 1.641 177.651 175.900 0.183 0.000 1.155 58 Y CA 1.924 60.011 58.100 -0.021 0.000 1.203 58 Y CB -0.041 38.272 38.460 -0.245 0.000 0.980 58 Y HN 0.367 nan 8.280 nan 0.000 0.530 59 N N -0.686 118.121 118.700 0.178 0.000 2.414 59 N HA 0.053 4.797 4.740 0.007 0.000 0.177 59 N C 0.945 176.423 175.510 -0.054 0.000 1.062 59 N CA 0.468 53.573 53.050 0.091 0.000 0.890 59 N CB 0.076 38.601 38.487 0.064 0.000 1.070 59 N HN 0.362 nan 8.380 nan 0.000 0.454 60 R N 0.955 121.412 120.500 -0.072 0.000 2.466 60 R HA 0.129 4.473 4.340 0.007 0.000 0.279 60 R C 1.592 177.698 176.300 -0.324 0.000 0.976 60 R CA -0.280 55.701 56.100 -0.199 0.000 1.081 60 R CB -0.058 30.202 30.300 -0.067 0.000 1.215 60 R HN 0.362 nan 8.270 nan 0.000 0.546 61 W N 1.338 122.401 121.300 -0.395 0.000 2.338 61 W HA -0.167 4.496 4.660 0.004 0.000 0.304 61 W C 1.193 177.541 176.519 -0.285 0.000 1.212 61 W CA 0.743 57.711 57.345 -0.628 0.000 1.264 61 W CB -0.658 28.377 29.460 -0.709 0.000 1.142 61 W HN 0.009 nan 8.180 nan 0.000 0.512 62 K N 1.372 121.051 120.400 -1.201 0.000 2.026 62 K HA -0.269 4.055 4.320 0.007 0.000 0.208 62 K C 2.335 178.679 176.600 -0.427 0.000 1.048 62 K CA 2.203 57.928 56.287 -0.936 0.000 0.929 62 K CB -0.470 31.273 32.500 -1.261 0.000 0.713 62 K HN 0.211 nan 8.250 nan 0.000 0.439 63 E N 0.571 120.539 120.200 -0.386 0.000 2.049 63 E HA -0.263 4.091 4.350 0.007 0.000 0.198 63 E C 1.375 177.888 176.600 -0.145 0.000 1.007 63 E CA 2.000 58.268 56.400 -0.220 0.000 0.809 63 E CB -0.112 29.478 29.700 -0.183 0.000 0.749 63 E HN 0.293 nan 8.360 nan 0.000 0.450 64 D N 0.587 120.925 120.400 -0.103 0.000 2.123 64 D HA -0.171 4.473 4.640 0.007 0.000 0.196 64 D C 2.126 178.361 176.300 -0.109 0.000 0.992 64 D CA 1.253 55.226 54.000 -0.046 0.000 0.833 64 D CB -0.258 40.618 40.800 0.128 0.000 0.954 64 D HN 0.374 nan 8.370 nan 0.000 0.455 65 I N 0.909 121.416 120.570 -0.105 0.000 2.315 65 I HA -0.208 3.966 4.170 0.007 0.000 0.248 65 I C 2.206 178.262 176.117 -0.102 0.000 1.117 65 I CA 0.977 62.198 61.300 -0.132 0.000 1.404 65 I CB -0.218 37.752 38.000 -0.050 0.000 1.071 65 I HN -0.033 nan 8.210 nan 0.000 0.419 66 E N 0.981 121.121 120.200 -0.100 0.000 2.160 66 E HA -0.210 4.144 4.350 0.007 0.000 0.195 66 E C 2.245 178.805 176.600 -0.067 0.000 0.991 66 E CA 1.220 57.571 56.400 -0.081 0.000 0.810 66 E CB -0.072 29.569 29.700 -0.098 0.000 0.742 66 E HN 0.504 nan 8.360 nan 0.000 0.466 67 I N 0.867 121.391 120.570 -0.077 0.000 2.142 67 I HA -0.302 3.872 4.170 0.007 0.000 0.240 67 I C 2.333 178.417 176.117 -0.055 0.000 1.078 67 I CA 1.132 62.394 61.300 -0.064 0.000 1.343 67 I CB -0.359 37.597 38.000 -0.073 0.000 1.046 67 I HN 0.106 nan 8.210 nan 0.000 0.405 68 I N 0.658 121.179 120.570 -0.082 0.000 2.118 68 I HA -0.357 3.817 4.170 0.007 0.000 0.241 68 I C 2.685 178.787 176.117 -0.025 0.000 1.070 68 I CA 1.828 63.092 61.300 -0.059 0.000 1.327 68 I CB -0.584 37.343 38.000 -0.122 0.000 1.034 68 I HN 0.335 nan 8.210 nan 0.000 0.405 69 E N 1.614 121.795 120.200 -0.031 0.000 2.049 69 E HA -0.333 4.021 4.350 0.007 0.000 0.198 69 E C 2.234 178.827 176.600 -0.012 0.000 1.007 69 E CA 1.900 58.291 56.400 -0.014 0.000 0.809 69 E CB -0.078 29.611 29.700 -0.019 0.000 0.749 69 E HN 0.327 nan 8.360 nan 0.000 0.450 70 K N 0.202 120.593 120.400 -0.015 0.000 2.152 70 K HA -0.113 4.211 4.320 0.007 0.000 0.206 70 K C 2.071 178.676 176.600 0.008 0.000 1.048 70 K CA 1.150 57.436 56.287 -0.003 0.000 0.933 70 K CB -0.064 32.437 32.500 0.001 0.000 0.721 70 K HN 0.216 nan 8.250 nan 0.000 0.447 71 L N -0.492 120.734 121.223 0.006 0.000 2.552 71 L HA 0.097 4.441 4.340 0.007 0.000 0.227 71 L C 1.207 178.060 176.870 -0.029 0.000 1.146 71 L CA 0.539 55.384 54.840 0.009 0.000 0.858 71 L CB -0.175 41.899 42.059 0.025 0.000 0.969 71 L HN 0.578 nan 8.230 nan 0.000 0.451 72 G N 0.337 109.123 108.800 -0.024 0.000 2.153 72 G HA2 -0.263 3.701 3.960 0.007 0.000 0.252 72 G HA3 -0.263 3.701 3.960 0.007 0.000 0.252 72 G C 0.309 175.186 174.900 -0.039 0.000 0.994 72 G CA 0.166 45.244 45.100 -0.037 0.000 0.698 72 G HN 0.131 nan 8.290 nan 0.000 0.521 73 V N 0.379 120.288 119.914 -0.010 0.000 2.655 73 V HA 0.167 4.291 4.120 0.007 0.000 0.300 73 V C 1.625 177.759 176.094 0.066 0.000 1.044 73 V CA 1.062 63.381 62.300 0.032 0.000 1.095 73 V CB 1.406 33.301 31.823 0.119 0.000 0.952 73 V HN 0.428 nan 8.190 nan 0.000 0.485 74 K N 3.017 123.468 120.400 0.085 0.000 2.323 74 K HA 0.399 4.722 4.320 0.007 0.000 0.197 74 K C 0.401 177.065 176.600 0.107 0.000 1.043 74 K CA 0.695 57.035 56.287 0.089 0.000 0.997 74 K CB 0.623 33.184 32.500 0.101 0.000 0.807 74 K HN 0.735 nan 8.250 nan 0.000 0.497 75 A N 0.803 123.684 122.820 0.103 0.000 2.515 75 A HA 0.506 4.830 4.320 0.007 0.000 0.298 75 A C -2.070 175.736 177.584 0.369 0.000 1.059 75 A CA -0.598 51.557 52.037 0.197 0.000 0.698 75 A CB 1.149 20.155 19.000 0.011 0.000 1.289 75 A HN 0.161 nan 8.150 nan 0.000 0.404 76 Y N 1.607 122.112 120.300 0.342 0.000 2.326 76 Y HA 0.586 5.138 4.550 0.004 0.000 0.329 76 Y C -0.091 176.077 175.900 0.447 0.000 0.973 76 Y CA -0.962 57.357 58.100 0.364 0.000 1.162 76 Y CB 1.274 39.892 38.460 0.262 0.000 1.147 76 Y HN 0.768 nan 8.280 nan 0.000 0.456 77 R N 7.358 127.938 120.500 0.133 0.000 2.202 77 R HA 0.505 4.849 4.340 0.007 0.000 0.334 77 R C -1.643 174.389 176.300 -0.448 0.000 1.036 77 R CA -0.248 55.698 56.100 -0.257 0.000 0.878 77 R CB 0.154 30.120 30.300 -0.556 0.000 1.067 77 R HN 0.588 nan 8.270 nan 0.000 0.457 78 F N 0.949 120.538 119.950 -0.602 0.000 2.613 78 F HA 0.619 5.149 4.527 0.004 0.000 0.314 78 F C -0.947 174.719 175.800 -0.223 0.000 1.075 78 F CA -1.135 56.557 58.000 -0.513 0.000 0.945 78 F CB 1.414 39.986 39.000 -0.714 0.000 1.310 78 F HN 0.396 nan 8.300 nan 0.000 0.467 79 S N 1.587 117.291 115.700 0.006 0.000 2.621 79 S HA 0.794 5.268 4.470 0.007 0.000 0.302 79 S C -0.939 173.710 174.600 0.082 0.000 1.093 79 S CA -0.742 57.446 58.200 -0.021 0.000 1.017 79 S CB 1.501 64.760 63.200 0.098 0.000 1.077 79 S HN 0.732 nan 8.310 nan 0.000 0.517 80 I N 2.057 122.613 120.570 -0.024 0.000 2.359 80 I HA 0.289 4.463 4.170 0.007 0.000 0.294 80 I C 0.403 176.674 176.117 0.256 0.000 0.987 80 I CA -0.514 60.679 61.300 -0.178 0.000 1.225 80 I CB 1.937 39.749 38.000 -0.313 0.000 1.366 80 I HN 0.756 nan 8.210 nan 0.000 0.466 81 S N 6.490 122.438 115.700 0.414 0.000 2.429 81 S HA -0.024 4.450 4.470 0.007 0.000 0.292 81 S C 0.893 175.796 174.600 0.504 0.000 1.183 81 S CA -0.328 58.172 58.200 0.500 0.000 1.088 81 S CB 0.068 63.584 63.200 0.526 0.000 1.018 81 S HN 0.689 nan 8.310 nan 0.000 0.511 82 W N 7.634 129.054 121.300 0.199 0.000 2.304 82 W HA -0.068 4.595 4.660 0.005 0.000 0.315 82 W C -1.403 175.080 176.519 -0.059 0.000 1.233 82 W CA 1.423 58.643 57.345 -0.209 0.000 1.261 82 W CB -1.717 27.484 29.460 -0.431 0.000 1.150 82 W HN 0.613 nan 8.180 nan 0.000 0.494 83 P HA -0.089 nan 4.420 nan 0.000 0.237 83 P C 1.367 178.779 177.300 0.188 0.000 1.178 83 P CA 1.366 64.552 63.100 0.143 0.000 0.766 83 P CB -0.294 31.444 31.700 0.063 0.000 0.876 84 R N -0.632 120.036 120.500 0.282 0.000 2.115 84 R HA 0.022 4.366 4.340 0.007 0.000 0.226 84 R C 1.988 178.476 176.300 0.312 0.000 1.100 84 R CA 0.856 57.128 56.100 0.286 0.000 0.980 84 R CB -0.322 30.221 30.300 0.404 0.000 0.875 84 R HN 0.207 nan 8.270 nan 0.000 0.445 85 I N 0.232 121.022 120.570 0.367 0.000 2.429 85 I HA -0.015 4.159 4.170 0.007 0.000 0.247 85 I C 0.642 176.914 176.117 0.257 0.000 1.099 85 I CA 0.911 62.419 61.300 0.347 0.000 1.422 85 I CB -0.347 37.913 38.000 0.434 0.000 1.112 85 I HN -0.002 nan 8.210 nan 0.000 0.430 86 L N 1.396 122.782 121.223 0.272 0.000 2.401 86 L HA 0.323 4.667 4.340 0.007 0.000 0.263 86 L C -1.862 175.075 176.870 0.111 0.000 1.004 86 L CA -0.988 53.971 54.840 0.199 0.000 0.881 86 L CB 1.637 43.860 42.059 0.273 0.000 1.219 86 L HN -0.153 nan 8.230 nan 0.000 0.441 87 P HA -0.104 nan 4.420 nan 0.000 0.220 87 P C 0.598 177.872 177.300 -0.043 0.000 1.148 87 P CA 1.051 64.163 63.100 0.019 0.000 0.803 87 P CB 0.360 32.072 31.700 0.022 0.000 0.782 88 E N -1.741 118.423 120.200 -0.061 0.000 2.476 88 E HA 0.210 4.564 4.350 0.007 0.000 0.196 88 E C 1.584 178.048 176.600 -0.227 0.000 1.029 88 E CA 0.554 56.875 56.400 -0.131 0.000 0.896 88 E CB -0.221 29.416 29.700 -0.106 0.000 1.012 88 E HN 0.186 nan 8.360 nan 0.000 0.475 89 G N 1.674 110.347 108.800 -0.211 0.000 2.579 89 G HA2 -0.313 3.651 3.960 0.007 0.000 0.222 89 G HA3 -0.313 3.651 3.960 0.007 0.000 0.222 89 G C 0.724 175.658 174.900 0.056 0.000 1.201 89 G CA 0.621 45.533 45.100 -0.312 0.000 0.710 89 G HN 0.487 nan 8.290 nan 0.000 0.516 90 T N -2.596 111.922 114.554 -0.061 0.000 2.887 90 T HA 0.834 5.188 4.350 0.007 0.000 0.292 90 T C 1.261 175.967 174.700 0.009 0.000 1.087 90 T CA 0.864 62.984 62.100 0.032 0.000 1.009 90 T CB 1.920 70.769 68.868 -0.031 0.000 1.203 90 T HN 2.367 nan 8.240 nan 0.000 0.518 91 G N 1.639 110.462 108.800 0.038 0.000 2.728 91 G HA2 -0.246 3.718 3.960 0.007 0.000 0.269 91 G HA3 -0.246 3.718 3.960 0.007 0.000 0.269 91 G C 0.014 174.934 174.900 0.033 0.000 1.334 91 G CA 0.031 45.144 45.100 0.022 0.000 0.974 91 G HN 1.017 nan 8.290 nan 0.000 0.550 92 R N 0.426 120.941 120.500 0.024 0.000 2.538 92 R HA 0.390 4.734 4.340 0.007 0.000 0.282 92 R C -0.167 176.166 176.300 0.056 0.000 1.009 92 R CA 0.182 56.301 56.100 0.032 0.000 1.063 92 R CB 0.208 30.522 30.300 0.023 0.000 0.945 92 R HN 0.451 nan 8.270 nan 0.000 0.414 93 V N 4.872 124.820 119.914 0.057 0.000 2.435 93 V HA 0.124 4.248 4.120 0.007 0.000 0.290 93 V C -0.135 176.006 176.094 0.079 0.000 1.030 93 V CA -0.782 61.564 62.300 0.076 0.000 0.881 93 V CB 1.479 33.336 31.823 0.056 0.000 0.983 93 V HN 0.751 nan 8.190 nan 0.000 0.445 94 N N 3.384 122.149 118.700 0.109 0.000 2.462 94 N HA 0.162 4.905 4.740 0.007 0.000 0.242 94 N C 0.756 176.344 175.510 0.131 0.000 1.010 94 N CA -0.203 52.914 53.050 0.111 0.000 0.939 94 N CB 1.526 40.088 38.487 0.125 0.000 1.127 94 N HN 0.620 nan 8.380 nan 0.000 0.509 95 Q N 3.346 123.208 119.800 0.103 0.000 2.170 95 Q HA -0.046 4.298 4.340 0.007 0.000 0.203 95 Q C 0.967 177.047 176.000 0.134 0.000 0.976 95 Q CA 1.776 57.643 55.803 0.107 0.000 0.858 95 Q CB 0.136 28.920 28.738 0.076 0.000 0.907 95 Q HN 0.599 nan 8.270 nan 0.000 0.433 96 K N -1.333 119.143 120.400 0.126 0.000 2.211 96 K HA -0.047 4.277 4.320 0.007 0.000 0.203 96 K C 1.841 178.557 176.600 0.194 0.000 1.050 96 K CA 0.974 57.343 56.287 0.136 0.000 0.945 96 K CB -0.270 32.300 32.500 0.116 0.000 0.732 96 K HN 0.375 nan 8.250 nan 0.000 0.451 97 G N 1.059 109.999 108.800 0.233 0.000 2.394 97 G HA2 -0.184 3.780 3.960 0.007 0.000 0.215 97 G HA3 -0.184 3.780 3.960 0.007 0.000 0.215 97 G C 1.436 176.613 174.900 0.462 0.000 1.165 97 G CA 0.305 45.610 45.100 0.342 0.000 0.784 97 G HN 0.078 nan 8.290 nan 0.000 0.535 98 L N 0.562 122.024 121.223 0.399 0.000 2.046 98 L HA -0.064 4.280 4.340 0.007 0.000 0.208 98 L C 2.524 179.644 176.870 0.416 0.000 1.077 98 L CA 1.100 56.235 54.840 0.491 0.000 0.747 98 L CB -0.381 41.834 42.059 0.260 0.000 0.896 98 L HN 0.084 nan 8.230 nan 0.000 0.432 99 D N -0.146 120.397 120.400 0.239 0.000 2.104 99 D HA -0.240 4.404 4.640 0.007 0.000 0.194 99 D C 1.877 178.179 176.300 0.003 0.000 0.994 99 D CA 1.268 55.340 54.000 0.120 0.000 0.830 99 D CB -0.293 40.558 40.800 0.085 0.000 0.959 99 D HN 0.192 nan 8.370 nan 0.000 0.452 100 F N 0.894 120.740 119.950 -0.173 0.000 2.065 100 F HA -0.296 4.235 4.527 0.006 0.000 0.298 100 F C 2.080 177.518 175.800 -0.603 0.000 1.112 100 F CA 1.501 59.202 58.000 -0.498 0.000 1.212 100 F CB -0.765 37.912 39.000 -0.539 0.000 0.975 100 F HN -0.030 nan 8.300 nan 0.000 0.476 101 Y N 0.253 120.395 120.300 -0.265 0.000 2.293 101 Y HA -0.147 4.406 4.550 0.004 0.000 0.291 101 Y C 2.474 178.090 175.900 -0.475 0.000 1.137 101 Y CA 1.255 59.085 58.100 -0.450 0.000 1.202 101 Y CB -1.243 37.090 38.460 -0.212 0.000 0.990 101 Y HN 0.118 nan 8.280 nan 0.000 0.537 102 N N 0.424 119.079 118.700 -0.075 0.000 2.104 102 N HA -0.153 4.591 4.740 0.007 0.000 0.190 102 N C 1.841 177.245 175.510 -0.176 0.000 1.024 102 N CA 1.228 54.270 53.050 -0.013 0.000 0.853 102 N CB -0.250 38.345 38.487 0.180 0.000 1.008 102 N HN 0.389 nan 8.380 nan 0.000 0.424 103 R N 0.368 120.659 120.500 -0.349 0.000 2.096 103 R HA 0.022 4.366 4.340 0.007 0.000 0.235 103 R C 2.305 178.281 176.300 -0.541 0.000 1.127 103 R CA 0.762 56.583 56.100 -0.466 0.000 0.968 103 R CB -0.286 29.572 30.300 -0.736 0.000 0.861 103 R HN 0.258 nan 8.270 nan 0.000 0.440 104 I N 0.657 120.781 120.570 -0.743 0.000 2.179 104 I HA -0.289 3.885 4.170 0.007 0.000 0.242 104 I C 2.262 178.217 176.117 -0.271 0.000 1.088 104 I CA 1.403 62.377 61.300 -0.543 0.000 1.357 104 I CB -0.188 37.360 38.000 -0.753 0.000 1.051 104 I HN 0.102 nan 8.210 nan 0.000 0.409 105 I N 0.539 120.965 120.570 -0.239 0.000 2.179 105 I HA -0.320 3.854 4.170 0.007 0.000 0.242 105 I C 2.046 178.145 176.117 -0.030 0.000 1.088 105 I CA 1.431 62.679 61.300 -0.086 0.000 1.357 105 I CB -0.448 37.491 38.000 -0.102 0.000 1.051 105 I HN 0.235 nan 8.210 nan 0.000 0.409 106 D N 0.226 120.602 120.400 -0.041 0.000 2.117 106 D HA -0.128 4.516 4.640 0.007 0.000 0.198 106 D C 2.250 178.565 176.300 0.025 0.000 0.982 106 D CA 1.512 55.517 54.000 0.008 0.000 0.828 106 D CB -0.373 40.434 40.800 0.011 0.000 0.967 106 D HN 0.274 nan 8.370 nan 0.000 0.464 107 T N 1.393 115.962 114.554 0.026 0.000 2.708 107 T HA -0.100 4.254 4.350 0.007 0.000 0.266 107 T C 2.274 177.007 174.700 0.055 0.000 1.037 107 T CA 0.639 62.781 62.100 0.071 0.000 1.146 107 T CB -0.368 68.601 68.868 0.168 0.000 0.865 107 T HN 0.110 nan 8.240 nan 0.000 0.435 108 L N 0.253 121.504 121.223 0.048 0.000 1.989 108 L HA -0.131 4.213 4.340 0.007 0.000 0.211 108 L C 2.465 179.378 176.870 0.071 0.000 1.071 108 L CA 0.926 55.809 54.840 0.072 0.000 0.749 108 L CB -0.654 41.475 42.059 0.116 0.000 0.890 108 L HN 0.204 nan 8.230 nan 0.000 0.431 109 L N -0.171 121.090 121.223 0.063 0.000 2.017 109 L HA -0.218 4.126 4.340 0.007 0.000 0.208 109 L C 2.519 179.420 176.870 0.051 0.000 1.073 109 L CA 1.680 56.556 54.840 0.060 0.000 0.745 109 L CB -1.112 40.980 42.059 0.055 0.000 0.894 109 L HN 0.272 nan 8.230 nan 0.000 0.432 110 E N -0.436 119.791 120.200 0.045 0.000 2.187 110 E HA -0.245 4.109 4.350 0.007 0.000 0.199 110 E C 1.496 178.117 176.600 0.035 0.000 1.004 110 E CA 1.265 57.688 56.400 0.039 0.000 0.813 110 E CB -0.083 29.639 29.700 0.037 0.000 0.736 110 E HN 0.447 nan 8.360 nan 0.000 0.468 111 K N -0.711 119.712 120.400 0.038 0.000 2.397 111 K HA 0.141 4.465 4.320 0.007 0.000 0.202 111 K C 0.611 177.235 176.600 0.040 0.000 1.022 111 K CA 0.380 56.687 56.287 0.032 0.000 1.141 111 K CB 1.061 33.576 32.500 0.026 0.000 0.857 111 K HN 0.184 nan 8.250 nan 0.000 0.514 112 G N 2.228 111.058 108.800 0.049 0.000 2.225 112 G HA2 -0.270 3.694 3.960 0.007 0.000 0.267 112 G HA3 -0.270 3.694 3.960 0.007 0.000 0.267 112 G C -0.033 174.911 174.900 0.073 0.000 1.024 112 G CA 0.145 45.279 45.100 0.056 0.000 0.784 112 G HN 0.278 nan 8.290 nan 0.000 0.507 113 I N 0.573 121.196 120.570 0.088 0.000 2.412 113 I HA 0.364 4.538 4.170 0.007 0.000 0.296 113 I C 0.575 176.789 176.117 0.160 0.000 0.987 113 I CA -0.631 60.743 61.300 0.124 0.000 1.180 113 I CB 1.900 39.978 38.000 0.131 0.000 1.340 113 I HN -0.018 nan 8.210 nan 0.000 0.455 114 T N 7.607 122.279 114.554 0.196 0.000 2.749 114 T HA 0.289 4.642 4.350 0.007 0.000 0.295 114 T C -2.426 172.457 174.700 0.305 0.000 0.936 114 T CA -1.092 61.139 62.100 0.219 0.000 1.060 114 T CB 0.636 69.657 68.868 0.255 0.000 0.904 114 T HN 0.325 nan 8.240 nan 0.000 0.500 115 P HA 0.389 nan 4.420 nan 0.000 0.286 115 P C -1.059 176.256 177.300 0.025 0.000 1.269 115 P CA -0.590 62.643 63.100 0.221 0.000 0.787 115 P CB 0.481 32.289 31.700 0.181 0.000 0.920 116 F N 2.199 122.018 119.950 -0.219 0.000 2.375 116 F HA 0.238 4.769 4.527 0.006 0.000 0.361 116 F C 0.170 175.552 175.800 -0.697 0.000 1.117 116 F CA -0.767 56.979 58.000 -0.424 0.000 1.037 116 F CB 1.482 40.233 39.000 -0.415 0.000 1.192 116 F HN -0.010 nan 8.300 nan 0.000 0.452 117 V N 3.421 122.883 119.914 -0.754 0.000 2.383 117 V HA 0.275 4.399 4.120 0.007 0.000 0.275 117 V C 0.106 175.944 176.094 -0.426 0.000 1.036 117 V CA -0.560 61.196 62.300 -0.907 0.000 0.889 117 V CB 1.336 32.468 31.823 -1.151 0.000 0.985 117 V HN 0.691 nan 8.190 nan 0.000 0.459 118 T N 6.844 121.197 114.554 -0.334 0.000 2.729 118 T HA 0.382 4.736 4.350 0.007 0.000 0.296 118 T C 1.358 176.084 174.700 0.043 0.000 0.928 118 T CA -0.112 61.947 62.100 -0.067 0.000 1.045 118 T CB 0.806 69.677 68.868 0.006 0.000 0.902 118 T HN 0.426 nan 8.240 nan 0.000 0.500 119 I N 1.738 122.412 120.570 0.174 0.000 2.353 119 I HA -0.021 4.153 4.170 0.007 0.000 0.248 119 I C 0.341 176.777 176.117 0.533 0.000 1.119 119 I CA 1.067 62.497 61.300 0.218 0.000 1.417 119 I CB 0.143 38.193 38.000 0.085 0.000 1.078 119 I HN 0.550 nan 8.210 nan 0.000 0.421 120 Y N 0.074 120.633 120.300 0.433 0.000 2.349 120 Y HA 0.337 4.892 4.550 0.009 0.000 0.324 120 Y C -0.397 175.737 175.900 0.390 0.000 1.005 120 Y CA -0.939 57.490 58.100 0.549 0.000 1.240 120 Y CB 0.558 39.425 38.460 0.678 0.000 1.117 120 Y HN 0.018 nan 8.280 nan 0.000 0.463 121 H N 6.235 125.205 119.070 -0.167 0.000 2.500 121 H HA 0.216 4.774 4.556 0.003 0.000 0.243 121 H C -0.787 174.300 175.328 -0.401 0.000 1.318 121 H CA -0.075 55.757 56.048 -0.360 0.000 1.077 121 H CB 0.052 29.665 29.762 -0.248 0.000 1.748 121 H HN 0.841 nan 8.280 nan 0.000 0.556 122 W N -0.364 120.377 121.300 -0.932 0.000 0.880 122 W HA -0.211 4.442 4.660 -0.011 0.000 0.231 122 W C -0.264 176.268 176.519 0.021 0.000 0.964 122 W CA 0.590 57.643 57.345 -0.488 0.000 0.361 122 W CB -1.995 27.262 29.460 -0.339 0.000 1.967 122 W HN 0.552 nan 8.180 nan 0.000 1.083 123 D N 1.607 122.169 120.400 0.269 0.000 2.896 123 D HA 0.392 5.036 4.640 0.007 0.000 0.240 123 D C 0.389 176.975 176.300 0.477 0.000 1.193 123 D CA -0.286 53.978 54.000 0.440 0.000 0.983 123 D CB -0.513 40.533 40.800 0.411 0.000 1.074 123 D HN 0.087 nan 8.370 nan 0.000 0.496 124 L N 1.031 122.608 121.223 0.590 0.000 2.525 124 L HA 0.169 4.512 4.340 0.007 0.000 0.278 124 L C -2.290 174.582 176.870 0.002 0.000 1.218 124 L CA -1.011 54.049 54.840 0.366 0.000 0.878 124 L CB 0.139 42.367 42.059 0.282 0.000 1.127 124 L HN 0.008 nan 8.230 nan 0.000 0.492 125 P HA -0.073 nan 4.420 nan 0.000 0.264 125 P C 0.120 177.309 177.300 -0.186 0.000 1.193 125 P CA 0.280 63.192 63.100 -0.313 0.000 0.763 125 P CB 0.233 31.555 31.700 -0.630 0.000 0.810 126 F N 4.931 124.782 119.950 -0.166 0.000 2.161 126 F HA -0.237 4.294 4.527 0.007 0.000 0.300 126 F C 2.104 177.795 175.800 -0.181 0.000 1.089 126 F CA 1.980 59.903 58.000 -0.128 0.000 1.282 126 F CB -0.698 38.266 39.000 -0.059 0.000 1.010 126 F HN 0.364 nan 8.300 nan 0.000 0.485 127 A N 0.392 123.084 122.820 -0.213 0.000 1.948 127 A HA -0.191 4.132 4.320 0.007 0.000 0.220 127 A C 2.285 179.576 177.584 -0.488 0.000 1.177 127 A CA 2.031 53.869 52.037 -0.333 0.000 0.636 127 A CB -1.104 17.744 19.000 -0.254 0.000 0.815 127 A HN 0.512 nan 8.150 nan 0.000 0.449 128 L N -1.671 119.216 121.223 -0.560 0.000 2.270 128 L HA -0.099 4.245 4.340 0.007 0.000 0.210 128 L C 2.694 179.295 176.870 -0.448 0.000 1.104 128 L CA 1.127 55.561 54.840 -0.677 0.000 0.804 128 L CB -0.382 41.195 42.059 -0.803 0.000 0.937 128 L HN 0.408 nan 8.230 nan 0.000 0.450 129 Q N 0.981 120.530 119.800 -0.417 0.000 2.124 129 Q HA -0.164 4.180 4.340 0.007 0.000 0.202 129 Q C 2.134 177.919 176.000 -0.360 0.000 0.977 129 Q CA 1.628 57.234 55.803 -0.329 0.000 0.850 129 Q CB -0.333 28.215 28.738 -0.317 0.000 0.901 129 Q HN 0.464 nan 8.270 nan 0.000 0.429 130 L N -0.206 120.703 121.223 -0.523 0.000 2.187 130 L HA -0.166 4.178 4.340 0.007 0.000 0.213 130 L C 1.596 178.333 176.870 -0.222 0.000 1.100 130 L CA 1.314 55.917 54.840 -0.394 0.000 0.765 130 L CB -0.254 41.552 42.059 -0.421 0.000 0.904 130 L HN 0.099 nan 8.230 nan 0.000 0.437 131 K N -0.279 119.994 120.400 -0.211 0.000 2.446 131 K HA 0.214 4.538 4.320 0.007 0.000 0.203 131 K C 1.089 177.742 176.600 0.088 0.000 1.027 131 K CA 0.496 56.747 56.287 -0.061 0.000 1.166 131 K CB 0.545 32.972 32.500 -0.121 0.000 0.869 131 K HN 0.332 nan 8.250 nan 0.000 0.504 132 G N 0.369 109.175 108.800 0.011 0.000 2.194 132 G HA2 -0.277 3.687 3.960 0.007 0.000 0.236 132 G HA3 -0.277 3.687 3.960 0.007 0.000 0.236 132 G C 0.703 175.634 174.900 0.052 0.000 0.987 132 G CA -0.056 45.069 45.100 0.042 0.000 0.635 132 G HN 0.602 nan 8.290 nan 0.000 0.520 133 G N -0.280 108.549 108.800 0.048 0.000 2.634 133 G HA2 -0.362 3.602 3.960 0.007 0.000 0.309 133 G HA3 -0.362 3.602 3.960 0.007 0.000 0.309 133 G C 0.952 175.758 174.900 -0.156 0.000 1.265 133 G CA 1.229 46.284 45.100 -0.075 0.000 0.998 133 G HN 1.099 nan 8.290 nan 0.000 0.551 134 W N 1.252 122.576 121.300 0.041 0.000 2.611 134 W HA 0.310 4.972 4.660 0.004 0.000 0.251 134 W C 2.910 179.339 176.519 -0.151 0.000 1.265 134 W CA 1.181 58.467 57.345 -0.098 0.000 1.295 134 W CB -0.230 29.110 29.460 -0.199 0.000 1.129 134 W HN 0.713 nan 8.180 nan 0.000 0.630 135 A N -0.088 122.757 122.820 0.042 0.000 2.066 135 A HA -0.097 4.226 4.320 0.007 0.000 0.218 135 A C 1.113 178.698 177.584 0.002 0.000 1.157 135 A CA 0.685 52.729 52.037 0.010 0.000 0.670 135 A CB -0.456 18.560 19.000 0.027 0.000 0.804 135 A HN 0.104 nan 8.150 nan 0.000 0.453 136 N N 0.165 118.839 118.700 -0.043 0.000 2.419 136 N HA 0.169 4.913 4.740 0.007 0.000 0.264 136 N C 0.804 176.176 175.510 -0.230 0.000 1.031 136 N CA -0.279 52.703 53.050 -0.114 0.000 0.951 136 N CB 0.635 39.066 38.487 -0.092 0.000 1.101 136 N HN 0.273 nan 8.380 nan 0.000 0.488 137 R N 1.752 122.164 120.500 -0.146 0.000 2.139 137 R HA -0.125 4.219 4.340 0.007 0.000 0.243 137 R C 0.770 176.881 176.300 -0.314 0.000 1.145 137 R CA 1.079 57.092 56.100 -0.145 0.000 0.976 137 R CB 0.156 30.423 30.300 -0.056 0.000 0.866 137 R HN 0.618 nan 8.270 nan 0.000 0.449 138 E N 0.738 120.637 120.200 -0.502 0.000 2.333 138 E HA -0.175 4.179 4.350 0.007 0.000 0.198 138 E C 1.766 177.485 176.600 -1.468 0.000 1.007 138 E CA 0.617 56.537 56.400 -0.800 0.000 0.845 138 E CB -0.177 29.115 29.700 -0.680 0.000 0.766 138 E HN 0.428 nan 8.360 nan 0.000 0.507 139 I N 0.484 120.222 120.570 -1.388 0.000 2.567 139 I HA -0.248 3.926 4.170 0.007 0.000 0.257 139 I C 2.051 178.013 176.117 -0.257 0.000 1.184 139 I CA 0.815 61.557 61.300 -0.930 0.000 1.451 139 I CB 0.037 37.679 38.000 -0.595 0.000 1.089 139 I HN -0.011 nan 8.210 nan 0.000 0.441 140 A N 0.415 123.115 122.820 -0.201 0.000 1.908 140 A HA -0.250 4.074 4.320 0.007 0.000 0.218 140 A C 1.954 179.560 177.584 0.037 0.000 1.181 140 A CA 2.151 54.191 52.037 0.005 0.000 0.627 140 A CB -0.627 18.360 19.000 -0.022 0.000 0.818 140 A HN 0.473 nan 8.150 nan 0.000 0.445 141 D N -0.909 119.436 120.400 -0.090 0.000 2.097 141 D HA -0.156 4.488 4.640 0.007 0.000 0.197 141 D C 1.845 178.260 176.300 0.192 0.000 0.984 141 D CA 1.136 55.143 54.000 0.012 0.000 0.826 141 D CB -0.412 40.371 40.800 -0.028 0.000 0.973 141 D HN 0.683 nan 8.370 nan 0.000 0.460 142 W N 0.847 122.240 121.300 0.155 0.000 2.358 142 W HA -0.107 4.556 4.660 0.005 0.000 0.303 142 W C 2.285 178.999 176.519 0.325 0.000 1.208 142 W CA -0.105 57.386 57.345 0.243 0.000 1.274 142 W CB -1.596 28.020 29.460 0.261 0.000 1.138 142 W HN -0.043 nan 8.180 nan 0.000 0.515 143 F N 1.206 121.372 119.950 0.361 0.000 2.186 143 F HA -0.032 4.498 4.527 0.006 0.000 0.299 143 F C 2.366 178.153 175.800 -0.022 0.000 1.090 143 F CA 1.988 60.054 58.000 0.111 0.000 1.307 143 F CB -0.759 38.337 39.000 0.159 0.000 1.019 143 F HN -0.157 nan 8.300 nan 0.000 0.489 144 A N -0.080 122.761 122.820 0.034 0.000 1.902 144 A HA -0.252 4.072 4.320 0.007 0.000 0.217 144 A C 2.244 179.727 177.584 -0.168 0.000 1.181 144 A CA 1.835 53.810 52.037 -0.102 0.000 0.623 144 A CB -1.017 17.991 19.000 0.013 0.000 0.818 144 A HN 0.574 nan 8.150 nan 0.000 0.443 145 E N -1.585 118.594 120.200 -0.035 0.000 2.072 145 E HA -0.245 4.108 4.350 0.007 0.000 0.191 145 E C 1.890 178.424 176.600 -0.109 0.000 0.985 145 E CA 1.440 57.826 56.400 -0.024 0.000 0.801 145 E CB -0.399 29.361 29.700 0.101 0.000 0.750 145 E HN 0.657 nan 8.360 nan 0.000 0.452 146 Y N 1.654 121.758 120.300 -0.327 0.000 2.097 146 Y HA -0.197 4.357 4.550 0.006 0.000 0.282 146 Y C 2.393 177.862 175.900 -0.718 0.000 1.152 146 Y CA 1.960 59.723 58.100 -0.562 0.000 1.136 146 Y CB -0.805 36.980 38.460 -1.126 0.000 0.975 146 Y HN 0.006 nan 8.280 nan 0.000 0.498 147 S N 0.481 115.474 115.700 -1.179 0.000 2.359 147 S HA -0.224 4.250 4.470 0.007 0.000 0.224 147 S C 2.110 175.830 174.600 -1.467 0.000 1.035 147 S CA 1.474 58.730 58.200 -1.573 0.000 1.018 147 S CB -0.425 61.940 63.200 -1.393 0.000 0.876 147 S HN 0.453 nan 8.310 nan 0.000 0.448 148 R N 0.630 120.682 120.500 -0.746 0.000 2.096 148 R HA -0.119 4.225 4.340 0.007 0.000 0.240 148 R C 2.158 178.246 176.300 -0.354 0.000 1.139 148 R CA 1.584 57.459 56.100 -0.375 0.000 0.952 148 R CB -0.578 29.621 30.300 -0.168 0.000 0.854 148 R HN 0.259 nan 8.270 nan 0.000 0.436 149 V N 1.393 121.103 119.914 -0.341 0.000 2.282 149 V HA -0.304 3.820 4.120 0.007 0.000 0.249 149 V C 2.358 178.236 176.094 -0.361 0.000 1.057 149 V CA 1.944 64.087 62.300 -0.262 0.000 1.032 149 V CB -0.480 31.258 31.823 -0.142 0.000 0.645 149 V HN 0.358 nan 8.190 nan 0.000 0.447 150 L N -1.281 119.636 121.223 -0.509 0.000 2.012 150 L HA -0.178 4.166 4.340 0.007 0.000 0.210 150 L C 2.545 179.293 176.870 -0.204 0.000 1.073 150 L CA 1.656 56.276 54.840 -0.366 0.000 0.748 150 L CB -0.787 41.069 42.059 -0.339 0.000 0.891 150 L HN 0.262 nan 8.230 nan 0.000 0.431 151 F N 0.625 120.338 119.950 -0.395 0.000 2.134 151 F HA -0.182 4.349 4.527 0.007 0.000 0.299 151 F C 2.557 178.243 175.800 -0.191 0.000 1.097 151 F CA 1.058 58.826 58.000 -0.387 0.000 1.264 151 F CB -0.958 37.779 39.000 -0.439 0.000 1.001 151 F HN 0.105 nan 8.300 nan 0.000 0.479 152 E N -0.210 119.970 120.200 -0.033 0.000 2.107 152 E HA -0.134 4.220 4.350 0.007 0.000 0.191 152 E C 2.000 178.553 176.600 -0.077 0.000 0.982 152 E CA 0.904 57.272 56.400 -0.053 0.000 0.809 152 E CB -0.168 29.485 29.700 -0.078 0.000 0.756 152 E HN 0.364 nan 8.360 nan 0.000 0.459 153 N N -0.526 118.047 118.700 -0.211 0.000 2.290 153 N HA -0.040 4.704 4.740 0.007 0.000 0.179 153 N C 0.762 176.185 175.510 -0.144 0.000 1.016 153 N CA 0.929 53.779 53.050 -0.333 0.000 0.871 153 N CB 0.234 38.271 38.487 -0.750 0.000 0.987 153 N HN 0.133 nan 8.380 nan 0.000 0.431 154 F N -0.742 119.347 119.950 0.232 0.000 2.746 154 F HA 0.373 4.904 4.527 0.006 0.000 0.313 154 F C 2.162 178.197 175.800 0.392 0.000 1.095 154 F CA -0.587 57.597 58.000 0.306 0.000 1.224 154 F CB -0.568 38.666 39.000 0.390 0.000 1.060 154 F HN -0.126 nan 8.300 nan 0.000 0.584 155 G N 0.707 109.817 108.800 0.516 0.000 2.509 155 G HA2 -0.203 3.761 3.960 0.007 0.000 0.218 155 G HA3 -0.203 3.761 3.960 0.007 0.000 0.218 155 G C 1.376 176.435 174.900 0.266 0.000 1.124 155 G CA 1.086 46.455 45.100 0.448 0.000 0.776 155 G HN 0.411 nan 8.290 nan 0.000 0.547 156 D N 0.494 121.019 120.400 0.208 0.000 2.224 156 D HA -0.061 4.582 4.640 0.007 0.000 0.205 156 D C 2.197 178.585 176.300 0.147 0.000 0.965 156 D CA 0.631 54.714 54.000 0.137 0.000 0.852 156 D CB -0.165 40.701 40.800 0.110 0.000 0.947 156 D HN 0.356 nan 8.370 nan 0.000 0.494 157 R N -0.191 120.426 120.500 0.195 0.000 2.194 157 R HA 0.250 4.594 4.340 0.007 0.000 0.194 157 R C 0.332 176.706 176.300 0.123 0.000 0.985 157 R CA -0.049 56.140 56.100 0.148 0.000 1.104 157 R CB 0.873 31.256 30.300 0.140 0.000 1.092 157 R HN -0.055 nan 8.270 nan 0.000 0.555 158 V N 2.583 122.594 119.914 0.163 0.000 2.498 158 V HA 0.129 4.253 4.120 0.007 0.000 0.279 158 V C 0.516 176.692 176.094 0.136 0.000 1.048 158 V CA 0.165 62.449 62.300 -0.026 0.000 0.967 158 V CB 1.608 33.201 31.823 -0.383 0.000 0.988 158 V HN 0.171 nan 8.190 nan 0.000 0.473 159 K N 2.358 122.735 120.400 -0.039 0.000 2.438 159 K HA 0.307 4.630 4.320 0.007 0.000 0.206 159 K C -0.063 176.553 176.600 0.026 0.000 1.081 159 K CA 0.054 56.416 56.287 0.124 0.000 1.053 159 K CB 0.529 33.065 32.500 0.060 0.000 0.908 159 K HN 0.537 nan 8.250 nan 0.000 0.556 160 N N 0.281 118.742 118.700 -0.398 0.000 2.491 160 N HA 0.210 4.954 4.740 0.007 0.000 0.274 160 N C -1.291 173.810 175.510 -0.682 0.000 1.023 160 N CA -0.301 52.348 53.050 -0.669 0.000 0.902 160 N CB 1.121 38.581 38.487 -1.712 0.000 1.267 160 N HN -0.096 nan 8.380 nan 0.000 0.503 161 W N 2.102 123.258 121.300 -0.242 0.000 2.761 161 W HA 0.616 5.280 4.660 0.006 0.000 0.340 161 W C -0.112 176.349 176.519 -0.097 0.000 1.072 161 W CA -0.536 56.691 57.345 -0.196 0.000 1.215 161 W CB 1.417 30.690 29.460 -0.312 0.000 1.420 161 W HN 0.191 nan 8.180 nan 0.000 0.519 162 I N 2.053 122.715 120.570 0.154 0.000 2.466 162 I HA 0.202 4.376 4.170 0.007 0.000 0.289 162 I C 1.207 177.393 176.117 0.116 0.000 1.026 162 I CA -0.476 60.861 61.300 0.063 0.000 1.078 162 I CB 2.292 40.314 38.000 0.036 0.000 1.249 162 I HN 0.638 nan 8.210 nan 0.000 0.429 163 T N 4.304 118.925 114.554 0.112 0.000 2.668 163 T HA 0.136 4.490 4.350 0.007 0.000 0.258 163 T C 0.582 175.470 174.700 0.313 0.000 1.051 163 T CA 0.779 63.061 62.100 0.304 0.000 1.155 163 T CB -0.036 69.069 68.868 0.395 0.000 0.864 163 T HN 0.331 nan 8.240 nan 0.000 0.413 164 L N 1.633 122.903 121.223 0.077 0.000 2.365 164 L HA 0.545 4.888 4.340 0.007 0.000 0.273 164 L C -0.829 175.966 176.870 -0.125 0.000 1.000 164 L CA -1.056 53.787 54.840 0.006 0.000 0.819 164 L CB 1.828 43.765 42.059 -0.203 0.000 1.284 164 L HN 0.157 nan 8.230 nan 0.000 0.418 165 N N 2.181 120.841 118.700 -0.067 0.000 2.414 165 N HA 0.152 4.896 4.740 0.007 0.000 0.256 165 N C -0.638 174.838 175.510 -0.057 0.000 1.029 165 N CA -0.080 52.834 53.050 -0.227 0.000 0.948 165 N CB 0.448 38.542 38.487 -0.654 0.000 1.102 165 N HN 0.584 nan 8.380 nan 0.000 0.496 166 E N 1.824 121.944 120.200 -0.133 0.000 2.230 166 E HA -0.169 4.185 4.350 0.007 0.000 0.206 166 E C -1.783 174.778 176.600 -0.065 0.000 1.309 166 E CA 0.093 56.492 56.400 -0.002 0.000 0.697 166 E CB -0.556 29.253 29.700 0.183 0.000 1.146 166 E HN 0.673 nan 8.360 nan 0.000 0.363 167 P HA -0.211 nan 4.420 nan 0.000 0.220 167 P C 1.294 178.493 177.300 -0.168 0.000 1.148 167 P CA 1.114 63.966 63.100 -0.412 0.000 0.803 167 P CB -0.067 31.182 31.700 -0.751 0.000 0.782 168 W N 1.236 122.463 121.300 -0.123 0.000 2.318 168 W HA -0.221 4.439 4.660 0.000 0.000 0.313 168 W C 2.052 178.412 176.519 -0.265 0.000 1.221 168 W CA 1.576 58.895 57.345 -0.044 0.000 1.266 168 W CB -0.891 28.555 29.460 -0.024 0.000 1.150 168 W HN -0.295 nan 8.180 nan 0.000 0.496 169 V N 0.108 120.028 119.914 0.011 0.000 2.295 169 V HA -0.342 3.782 4.120 0.007 0.000 0.246 169 V C 2.124 177.827 176.094 -0.651 0.000 1.049 169 V CA 1.882 63.990 62.300 -0.321 0.000 1.024 169 V CB -1.433 30.254 31.823 -0.226 0.000 0.648 169 V HN 0.161 nan 8.190 nan 0.000 0.447 170 V N 0.356 119.886 119.914 -0.640 0.000 2.252 170 V HA -0.320 3.804 4.120 0.007 0.000 0.249 170 V C 2.692 178.568 176.094 -0.363 0.000 1.056 170 V CA 2.400 64.352 62.300 -0.579 0.000 1.022 170 V CB -1.205 30.320 31.823 -0.496 0.000 0.641 170 V HN 0.575 nan 8.190 nan 0.000 0.445 171 A N -0.185 122.378 122.820 -0.429 0.000 1.841 171 A HA -0.104 4.220 4.320 0.007 0.000 0.214 171 A C 2.104 179.384 177.584 -0.507 0.000 1.195 171 A CA 1.834 53.627 52.037 -0.407 0.000 0.611 171 A CB -0.415 18.306 19.000 -0.465 0.000 0.835 171 A HN 0.406 nan 8.150 nan 0.000 0.443 172 I N -0.344 119.670 120.570 -0.926 0.000 2.339 172 I HA -0.067 4.107 4.170 0.007 0.000 0.245 172 I C 2.406 177.845 176.117 -1.129 0.000 1.096 172 I CA 0.957 61.548 61.300 -1.182 0.000 1.408 172 I CB -1.262 35.574 38.000 -1.940 0.000 1.092 172 I HN 0.113 nan 8.210 nan 0.000 0.423 173 V N 1.233 120.524 119.914 -1.038 0.000 2.548 173 V HA -0.035 4.089 4.120 0.007 0.000 0.249 173 V C 2.532 178.316 176.094 -0.516 0.000 1.055 173 V CA 1.710 63.575 62.300 -0.725 0.000 1.065 173 V CB -1.164 30.236 31.823 -0.705 0.000 0.681 173 V HN 0.484 nan 8.190 nan 0.000 0.462 174 G N -1.101 107.394 108.800 -0.509 0.000 2.453 174 G HA2 -0.123 3.841 3.960 0.007 0.000 0.215 174 G HA3 -0.123 3.841 3.960 0.007 0.000 0.215 174 G C 1.153 175.688 174.900 -0.608 0.000 1.147 174 G CA 0.537 45.313 45.100 -0.540 0.000 0.802 174 G HN 0.660 nan 8.290 nan 0.000 0.535 175 H N -2.105 116.775 119.070 -0.316 0.000 3.241 175 H HA 0.354 4.916 4.556 0.011 0.000 0.260 175 H C 1.495 176.704 175.328 -0.199 0.000 1.084 175 H CA -0.226 55.691 56.048 -0.218 0.000 1.203 175 H CB 0.860 30.505 29.762 -0.194 0.000 1.524 175 H HN 0.245 nan 8.280 nan 0.000 0.521 176 L N -1.050 120.068 121.223 -0.176 0.000 2.515 176 L HA 0.144 4.488 4.340 0.007 0.000 0.202 176 L C 0.979 177.890 176.870 0.069 0.000 1.056 176 L CA 1.029 55.802 54.840 -0.112 0.000 0.847 176 L CB -0.170 41.747 42.059 -0.236 0.000 1.131 176 L HN 0.038 nan 8.230 nan 0.000 0.484 177 Y N 0.847 121.071 120.300 -0.127 0.000 2.420 177 Y HA 0.383 4.934 4.550 0.001 0.000 0.292 177 Y C 2.050 177.909 175.900 -0.069 0.000 1.119 177 Y CA 0.050 58.099 58.100 -0.085 0.000 1.229 177 Y CB -1.006 37.388 38.460 -0.110 0.000 1.026 177 Y HN 0.313 nan 8.280 nan 0.000 0.554 178 G N -0.331 108.484 108.800 0.026 0.000 2.166 178 G HA2 -0.298 3.666 3.960 0.007 0.000 0.260 178 G HA3 -0.298 3.666 3.960 0.007 0.000 0.260 178 G C 1.084 176.034 174.900 0.083 0.000 0.986 178 G CA 0.637 45.740 45.100 0.005 0.000 0.683 178 G HN 0.294 nan 8.290 nan 0.000 0.527 179 V N -0.534 119.421 119.914 0.067 0.000 2.951 179 V HA 0.146 4.270 4.120 0.007 0.000 0.255 179 V C 1.293 177.560 176.094 0.289 0.000 1.088 179 V CA 1.588 64.000 62.300 0.188 0.000 1.109 179 V CB -0.256 31.636 31.823 0.115 0.000 0.724 179 V HN 0.668 nan 8.190 nan 0.000 0.471 180 H N -1.407 117.523 119.070 -0.234 0.000 2.710 180 H HA 0.667 5.218 4.556 -0.008 0.000 0.361 180 H C 0.245 174.677 175.328 -1.493 0.000 1.175 180 H CA -0.688 55.005 56.048 -0.591 0.000 1.206 180 H CB 1.555 31.149 29.762 -0.279 0.000 1.750 180 H HN 0.299 nan 8.280 nan 0.000 0.553 181 A N 2.205 123.791 122.820 -2.058 0.000 2.531 181 A HA 0.032 4.356 4.320 0.007 0.000 0.236 181 A C -1.695 175.387 177.584 -0.838 0.000 1.062 181 A CA -0.790 50.232 52.037 -1.692 0.000 0.760 181 A CB -0.150 17.883 19.000 -1.612 0.000 0.995 181 A HN 0.597 nan 8.150 nan 0.000 0.501 182 P HA 0.147 nan 4.420 nan 0.000 0.257 182 P C 0.670 177.773 177.300 -0.328 0.000 1.325 182 P CA 0.864 63.702 63.100 -0.437 0.000 0.850 182 P CB 0.052 31.611 31.700 -0.236 0.000 1.324 183 G N 0.373 108.878 108.800 -0.492 0.000 2.212 183 G HA2 -0.263 3.700 3.960 0.007 0.000 0.255 183 G HA3 -0.263 3.700 3.960 0.007 0.000 0.255 183 G C -0.223 174.654 174.900 -0.037 0.000 1.062 183 G CA -0.038 45.001 45.100 -0.103 0.000 0.815 183 G HN 0.379 nan 8.290 nan 0.000 0.497 184 M N -0.854 118.660 119.600 -0.144 0.000 2.528 184 M HA 0.714 5.198 4.480 0.007 0.000 0.318 184 M C 0.505 176.789 176.300 -0.026 0.000 1.195 184 M CA -0.891 54.376 55.300 -0.056 0.000 1.000 184 M CB 1.169 33.744 32.600 -0.041 0.000 1.615 184 M HN 0.132 nan 8.290 nan 0.000 0.469 185 R N 1.788 122.295 120.500 0.011 0.000 2.644 185 R HA 0.251 4.595 4.340 0.007 0.000 0.271 185 R C -1.599 174.717 176.300 0.027 0.000 1.687 185 R CA -0.315 55.801 56.100 0.026 0.000 1.655 185 R CB 0.439 30.764 30.300 0.042 0.000 1.285 185 R HN 0.462 nan 8.270 nan 0.000 0.643 186 D N 1.982 122.395 120.400 0.023 0.000 2.602 186 D HA 0.101 4.744 4.640 0.007 0.000 0.245 186 D C 0.539 176.842 176.300 0.005 0.000 1.325 186 D CA -0.445 53.576 54.000 0.035 0.000 0.952 186 D CB 1.516 42.348 40.800 0.053 0.000 1.317 186 D HN 0.288 nan 8.370 nan 0.000 0.577 187 I N 3.712 124.247 120.570 -0.059 0.000 2.361 187 I HA -0.274 3.900 4.170 0.007 0.000 0.251 187 I C 1.082 177.066 176.117 -0.222 0.000 1.133 187 I CA 1.220 62.373 61.300 -0.244 0.000 1.413 187 I CB 0.143 37.779 38.000 -0.607 0.000 1.073 187 I HN 0.439 nan 8.210 nan 0.000 0.424 188 Y N -0.482 119.717 120.300 -0.169 0.000 2.263 188 Y HA -0.163 4.390 4.550 0.006 0.000 0.292 188 Y C 2.401 178.305 175.900 0.008 0.000 1.130 188 Y CA 1.276 59.366 58.100 -0.016 0.000 1.179 188 Y CB -0.759 37.706 38.460 0.008 0.000 0.998 188 Y HN -0.044 nan 8.280 nan 0.000 0.532 189 V N -0.324 119.670 119.914 0.134 0.000 2.358 189 V HA -0.302 3.822 4.120 0.007 0.000 0.246 189 V C 2.511 178.564 176.094 -0.067 0.000 1.047 189 V CA 1.616 63.943 62.300 0.046 0.000 1.035 189 V CB -1.329 30.529 31.823 0.059 0.000 0.658 189 V HN 0.442 nan 8.190 nan 0.000 0.452 190 A N -0.415 122.342 122.820 -0.106 0.000 1.908 190 A HA -0.212 4.112 4.320 0.007 0.000 0.218 190 A C 2.016 179.363 177.584 -0.395 0.000 1.181 190 A CA 1.997 53.858 52.037 -0.294 0.000 0.627 190 A CB -0.711 18.070 19.000 -0.366 0.000 0.818 190 A HN 0.491 nan 8.150 nan 0.000 0.445 191 F N -0.714 119.143 119.950 -0.155 0.000 2.367 191 F HA 0.000 4.533 4.527 0.009 0.000 0.298 191 F C 2.397 178.142 175.800 -0.091 0.000 1.094 191 F CA 0.924 58.837 58.000 -0.146 0.000 1.409 191 F CB -0.076 38.821 39.000 -0.172 0.000 1.064 191 F HN 0.023 nan 8.300 nan 0.000 0.528 192 R N 0.533 121.082 120.500 0.082 0.000 2.096 192 R HA -0.087 4.257 4.340 0.007 0.000 0.235 192 R C 2.336 178.669 176.300 0.055 0.000 1.127 192 R CA 1.170 57.320 56.100 0.084 0.000 0.968 192 R CB -1.471 28.869 30.300 0.066 0.000 0.861 192 R HN 0.264 nan 8.270 nan 0.000 0.440 193 A N 0.047 122.815 122.820 -0.086 0.000 1.873 193 A HA -0.076 4.248 4.320 0.007 0.000 0.215 193 A C 2.384 179.910 177.584 -0.097 0.000 1.186 193 A CA 1.430 53.380 52.037 -0.145 0.000 0.616 193 A CB -0.682 18.034 19.000 -0.474 0.000 0.823 193 A HN 0.074 nan 8.150 nan 0.000 0.442 194 V N -0.223 119.621 119.914 -0.115 0.000 2.250 194 V HA -0.361 3.763 4.120 0.007 0.000 0.250 194 V C 2.517 178.722 176.094 0.185 0.000 1.060 194 V CA 2.763 65.075 62.300 0.020 0.000 1.030 194 V CB -1.022 30.746 31.823 -0.093 0.000 0.643 194 V HN 0.833 nan 8.190 nan 0.000 0.445 195 H N 0.499 119.640 119.070 0.118 0.000 2.357 195 H HA -0.093 4.467 4.556 0.006 0.000 0.301 195 H C 2.224 177.648 175.328 0.161 0.000 1.082 195 H CA 1.987 58.164 56.048 0.214 0.000 1.342 195 H CB -0.089 29.796 29.762 0.205 0.000 1.389 195 H HN 0.368 nan 8.280 nan 0.000 0.511 196 N N 0.105 118.897 118.700 0.153 0.000 2.244 196 N HA -0.100 4.644 4.740 0.007 0.000 0.183 196 N C 2.069 177.651 175.510 0.120 0.000 1.016 196 N CA 0.818 53.936 53.050 0.114 0.000 0.866 196 N CB -0.228 38.358 38.487 0.165 0.000 0.980 196 N HN 0.357 nan 8.380 nan 0.000 0.430 197 L N 0.729 121.966 121.223 0.024 0.000 2.012 197 L HA -0.165 4.179 4.340 0.007 0.000 0.210 197 L C 2.271 179.114 176.870 -0.044 0.000 1.073 197 L CA 1.034 55.746 54.840 -0.214 0.000 0.748 197 L CB -0.481 41.359 42.059 -0.365 0.000 0.891 197 L HN 0.124 nan 8.230 nan 0.000 0.431 198 L N -0.854 120.413 121.223 0.074 0.000 2.046 198 L HA -0.228 4.116 4.340 0.007 0.000 0.208 198 L C 2.851 179.759 176.870 0.064 0.000 1.077 198 L CA 1.364 56.271 54.840 0.112 0.000 0.747 198 L CB -0.405 41.711 42.059 0.096 0.000 0.896 198 L HN 0.201 nan 8.230 nan 0.000 0.432 199 R N -0.435 120.045 120.500 -0.033 0.000 2.075 199 R HA -0.117 4.227 4.340 0.007 0.000 0.232 199 R C 2.396 178.725 176.300 0.048 0.000 1.126 199 R CA 1.264 57.348 56.100 -0.028 0.000 0.963 199 R CB -0.470 29.787 30.300 -0.072 0.000 0.858 199 R HN 0.356 nan 8.270 nan 0.000 0.435 200 A N 0.630 123.504 122.820 0.090 0.000 1.873 200 A HA -0.224 4.100 4.320 0.007 0.000 0.215 200 A C 1.963 179.680 177.584 0.221 0.000 1.186 200 A CA 1.764 53.908 52.037 0.179 0.000 0.616 200 A CB -0.778 18.326 19.000 0.174 0.000 0.823 200 A HN 0.492 nan 8.150 nan 0.000 0.442 201 H N 0.297 119.372 119.070 0.010 0.000 2.319 201 H HA -0.091 4.469 4.556 0.007 0.000 0.297 201 H C 2.019 177.399 175.328 0.087 0.000 1.097 201 H CA 2.503 58.584 56.048 0.055 0.000 1.285 201 H CB -0.340 29.393 29.762 -0.048 0.000 1.368 201 H HN 0.364 nan 8.280 nan 0.000 0.495 202 A N 0.236 122.952 122.820 -0.172 0.000 1.930 202 A HA -0.118 4.206 4.320 0.007 0.000 0.217 202 A C 2.458 179.968 177.584 -0.123 0.000 1.175 202 A CA 1.584 53.490 52.037 -0.218 0.000 0.627 202 A CB -0.598 18.375 19.000 -0.045 0.000 0.815 202 A HN 0.456 nan 8.150 nan 0.000 0.443 203 R N 0.019 120.508 120.500 -0.018 0.000 2.092 203 R HA -0.001 4.343 4.340 0.007 0.000 0.231 203 R C 2.169 178.484 176.300 0.025 0.000 1.119 203 R CA 1.699 57.809 56.100 0.017 0.000 0.970 203 R CB -0.638 29.698 30.300 0.059 0.000 0.864 203 R HN 0.403 nan 8.270 nan 0.000 0.440 204 A N -0.317 122.542 122.820 0.064 0.000 1.877 204 A HA -0.098 4.226 4.320 0.007 0.000 0.216 204 A C 2.255 179.881 177.584 0.071 0.000 1.186 204 A CA 1.742 53.815 52.037 0.059 0.000 0.620 204 A CB -0.704 18.357 19.000 0.101 0.000 0.822 204 A HN 0.180 nan 8.150 nan 0.000 0.443 205 V N 0.338 120.193 119.914 -0.097 0.000 2.343 205 V HA -0.293 3.831 4.120 0.007 0.000 0.247 205 V C 2.517 178.596 176.094 -0.025 0.000 1.051 205 V CA 2.423 64.650 62.300 -0.121 0.000 1.036 205 V CB -0.760 30.910 31.823 -0.255 0.000 0.654 205 V HN 0.704 nan 8.190 nan 0.000 0.451 206 K N 0.057 120.432 120.400 -0.042 0.000 2.044 206 K HA -0.196 4.127 4.320 0.007 0.000 0.210 206 K C 2.050 178.641 176.600 -0.016 0.000 1.049 206 K CA 1.926 58.197 56.287 -0.027 0.000 0.927 206 K CB -0.293 32.190 32.500 -0.027 0.000 0.713 206 K HN 0.312 nan 8.250 nan 0.000 0.443 207 V N 0.930 120.859 119.914 0.024 0.000 2.343 207 V HA -0.218 3.906 4.120 0.007 0.000 0.247 207 V C 2.033 178.122 176.094 -0.009 0.000 1.051 207 V CA 1.823 64.150 62.300 0.044 0.000 1.036 207 V CB -0.618 31.270 31.823 0.108 0.000 0.654 207 V HN 0.344 nan 8.190 nan 0.000 0.451 208 F N 1.661 121.452 119.950 -0.266 0.000 2.091 208 F HA -0.210 4.321 4.527 0.008 0.000 0.299 208 F C 2.569 178.088 175.800 -0.467 0.000 1.103 208 F CA 1.709 59.238 58.000 -0.785 0.000 1.228 208 F CB -0.267 38.186 39.000 -0.911 0.000 0.984 208 F HN 0.029 nan 8.300 nan 0.000 0.477 209 R N 0.719 121.069 120.500 -0.250 0.000 2.159 209 R HA -0.157 4.187 4.340 0.007 0.000 0.237 209 R C 1.915 178.064 176.300 -0.251 0.000 1.131 209 R CA 1.572 57.521 56.100 -0.250 0.000 0.982 209 R CB -1.116 29.121 30.300 -0.106 0.000 0.868 209 R HN 0.496 nan 8.270 nan 0.000 0.453 210 E N -0.753 119.321 120.200 -0.210 0.000 2.318 210 E HA -0.002 4.352 4.350 0.007 0.000 0.193 210 E C 0.933 177.419 176.600 -0.191 0.000 0.998 210 E CA 1.048 57.353 56.400 -0.158 0.000 0.859 210 E CB 0.377 30.020 29.700 -0.095 0.000 0.812 210 E HN 0.270 nan 8.360 nan 0.000 0.492 211 T N -0.723 113.655 114.554 -0.293 0.000 3.058 211 T HA 0.107 4.461 4.350 0.007 0.000 0.247 211 T C 0.694 175.175 174.700 -0.365 0.000 0.987 211 T CA 0.057 61.998 62.100 -0.266 0.000 1.062 211 T CB 0.796 69.561 68.868 -0.171 0.000 1.048 211 T HN -0.154 nan 8.240 nan 0.000 0.468 212 V N 2.419 121.933 119.914 -0.667 0.000 2.326 212 V HA 0.457 4.581 4.120 0.007 0.000 0.254 212 V C 1.376 177.073 176.094 -0.661 0.000 1.022 212 V CA -0.609 61.281 62.300 -0.684 0.000 1.074 212 V CB -0.014 31.210 31.823 -0.998 0.000 1.305 212 V HN 0.448 nan 8.190 nan 0.000 0.506 213 K N 0.150 120.316 120.400 -0.389 0.000 2.366 213 K HA -0.239 4.085 4.320 0.007 0.000 0.202 213 K C 1.379 177.863 176.600 -0.194 0.000 1.045 213 K CA 2.235 58.360 56.287 -0.269 0.000 0.934 213 K CB -0.291 nan 32.500 nan 0.000 0.746 213 K HN 0.619 nan 8.250 nan 0.000 0.470 214 D N -1.286 119.008 120.400 -0.176 0.000 2.388 214 D HA 0.096 4.740 4.640 0.007 0.000 0.208 214 D C 1.119 177.419 176.300 -0.001 0.000 1.035 214 D CA 0.789 54.749 54.000 -0.067 0.000 0.875 214 D CB 0.368 41.150 40.800 -0.031 0.000 0.984 214 D HN 0.503 nan 8.370 nan 0.000 0.508 215 G N 0.453 109.254 108.800 0.001 0.000 2.568 215 G HA2 0.442 4.405 3.960 0.007 0.000 0.293 215 G HA3 0.442 4.405 3.960 0.007 0.000 0.293 215 G C -0.322 174.825 174.900 0.413 0.000 1.347 215 G CA -0.415 44.842 45.100 0.261 0.000 1.039 215 G HN 0.055 nan 8.290 nan 0.000 0.523 216 K N -1.433 119.228 120.400 0.435 0.000 2.375 216 K HA 0.741 5.065 4.320 0.007 0.000 0.249 216 K C -1.662 175.031 176.600 0.155 0.000 0.942 216 K CA -0.842 55.654 56.287 0.349 0.000 0.806 216 K CB 2.623 35.311 32.500 0.314 0.000 1.227 216 K HN 0.419 nan 8.250 nan 0.000 0.430 217 I N 1.109 121.622 120.570 -0.095 0.000 2.647 217 I HA 0.615 4.789 4.170 0.007 0.000 0.295 217 I C -0.720 175.060 176.117 -0.561 0.000 1.078 217 I CA -0.285 60.768 61.300 -0.412 0.000 1.048 217 I CB 2.248 39.667 38.000 -0.969 0.000 1.239 217 I HN 0.994 nan 8.210 nan 0.000 0.421 218 G N 6.117 114.341 108.800 -0.959 0.000 2.976 218 G HA2 0.668 4.632 3.960 0.007 0.000 0.276 218 G HA3 0.668 4.632 3.960 0.007 0.000 0.276 218 G C -1.820 172.712 174.900 -0.614 0.000 1.207 218 G CA -0.554 43.810 45.100 -1.226 0.000 0.803 218 G HN 0.718 nan 8.290 nan 0.000 0.572 219 I N -0.841 119.371 120.570 -0.596 0.000 2.785 219 I HA 0.553 4.727 4.170 0.007 0.000 0.293 219 I C -1.637 174.027 176.117 -0.754 0.000 1.446 219 I CA -0.802 60.163 61.300 -0.558 0.000 1.028 219 I CB 2.169 39.773 38.000 -0.659 0.000 1.349 219 I HN 0.383 nan 8.210 nan 0.000 0.438 220 V N 6.970 126.409 119.914 -0.791 0.000 2.495 220 V HA 0.552 4.676 4.120 0.007 0.000 0.298 220 V C -0.939 174.639 176.094 -0.859 0.000 1.031 220 V CA -0.317 61.594 62.300 -0.647 0.000 0.871 220 V CB 1.574 33.219 31.823 -0.296 0.000 0.988 220 V HN 0.446 nan 8.190 nan 0.000 0.432 221 F N 3.722 123.662 119.950 -0.017 0.000 2.508 221 F HA 0.503 5.033 4.527 0.005 0.000 0.325 221 F C 0.584 176.421 175.800 0.062 0.000 1.090 221 F CA -1.250 56.753 58.000 0.005 0.000 0.945 221 F CB 1.315 40.378 39.000 0.105 0.000 1.156 221 F HN 0.552 nan 8.300 nan 0.000 0.463 222 N N 2.453 121.287 118.700 0.224 0.000 2.525 222 N HA 0.255 4.999 4.740 0.007 0.000 0.271 222 N C -1.186 174.410 175.510 0.143 0.000 1.194 222 N CA -0.256 52.884 53.050 0.150 0.000 0.964 222 N CB 0.999 39.536 38.487 0.083 0.000 1.126 222 N HN 0.634 nan 8.380 nan 0.000 0.452 223 N N -0.570 118.218 118.700 0.148 0.000 2.308 223 N HA 0.373 5.117 4.740 0.007 0.000 0.283 223 N C -0.890 174.697 175.510 0.129 0.000 1.105 223 N CA -0.655 52.514 53.050 0.198 0.000 0.840 223 N CB 2.345 41.074 38.487 0.403 0.000 1.633 223 N HN 0.746 nan 8.380 nan 0.000 0.476 224 G N -0.051 108.728 108.800 -0.035 0.000 2.454 224 G HA2 0.408 4.372 3.960 0.007 0.000 0.329 224 G HA3 0.408 4.372 3.960 0.007 0.000 0.329 224 G C -1.675 173.048 174.900 -0.295 0.000 1.177 224 G CA -0.231 44.684 45.100 -0.309 0.000 0.951 224 G HN 0.429 nan 8.290 nan 0.000 0.485 225 Y N 1.583 121.711 120.300 -0.286 0.000 2.504 225 Y HA 0.603 5.156 4.550 0.005 0.000 0.339 225 Y C -1.175 174.453 175.900 -0.454 0.000 0.974 225 Y CA -2.394 55.515 58.100 -0.318 0.000 1.232 225 Y CB -0.008 38.418 38.460 -0.057 0.000 1.108 225 Y HN 0.237 nan 8.280 nan 0.000 0.509 226 F N 4.237 124.039 119.950 -0.247 0.000 2.410 226 F HA 0.444 4.974 4.527 0.004 0.000 0.349 226 F C 0.273 175.774 175.800 -0.498 0.000 1.117 226 F CA -0.584 57.282 58.000 -0.224 0.000 1.104 226 F CB 0.983 39.963 39.000 -0.033 0.000 1.122 226 F HN 0.374 nan 8.300 nan 0.000 0.483 227 E N 4.416 124.468 120.200 -0.247 0.000 2.227 227 E HA 0.396 4.750 4.350 0.007 0.000 0.268 227 E C -2.613 173.947 176.600 -0.066 0.000 0.907 227 E CA -2.327 53.905 56.400 -0.281 0.000 0.786 227 E CB 2.238 31.708 29.700 -0.383 0.000 1.191 227 E HN 0.210 nan 8.360 nan 0.000 0.411 228 P HA 0.117 nan 4.420 nan 0.000 0.288 228 P C -0.364 176.945 177.300 0.014 0.000 1.267 228 P CA -0.143 62.962 63.100 0.007 0.000 0.815 228 P CB 1.437 33.145 31.700 0.012 0.000 0.989 229 A N 2.501 125.340 122.820 0.033 0.000 2.209 229 A HA 0.143 4.467 4.320 0.007 0.000 0.212 229 A C 0.903 178.506 177.584 0.032 0.000 1.158 229 A CA 1.234 53.293 52.037 0.038 0.000 0.742 229 A CB -0.682 18.347 19.000 0.049 0.000 0.790 229 A HN 0.751 nan 8.150 nan 0.000 0.472 230 S N -2.110 113.606 115.700 0.028 0.000 2.661 230 S HA 0.443 4.917 4.470 0.007 0.000 0.268 230 S C -0.840 173.772 174.600 0.021 0.000 1.162 230 S CA -0.950 57.265 58.200 0.024 0.000 0.817 230 S CB 0.542 63.758 63.200 0.026 0.000 1.141 230 S HN 0.287 nan 8.310 nan 0.000 0.477 231 E N 0.565 120.776 120.200 0.018 0.000 2.421 231 E HA 0.663 5.017 4.350 0.007 0.000 0.253 231 E C -0.374 176.232 176.600 0.010 0.000 1.277 231 E CA -0.584 55.825 56.400 0.016 0.000 0.968 231 E CB 0.363 30.072 29.700 0.014 0.000 1.040 231 E HN 0.638 nan 8.360 nan 0.000 0.512 237 R N 2.066 122.594 120.500 0.046 0.000 2.115 237 R HA 0.187 4.531 4.340 0.007 0.000 0.226 237 R C 2.110 178.466 176.300 0.095 0.000 1.100 237 R CA 1.626 57.763 56.100 0.060 0.000 0.980 237 R CB -0.058 30.256 30.300 0.023 0.000 0.875 237 R HN 0.581 nan 8.270 nan 0.000 0.445 238 A N 0.260 123.133 122.820 0.089 0.000 1.968 238 A HA -0.043 4.281 4.320 0.007 0.000 0.217 238 A C 2.157 179.769 177.584 0.045 0.000 1.169 238 A CA 1.090 53.181 52.037 0.090 0.000 0.638 238 A CB -0.312 18.733 19.000 0.076 0.000 0.812 238 A HN 0.201 nan 8.150 nan 0.000 0.446 239 V N 0.138 120.075 119.914 0.039 0.000 2.295 239 V HA -0.281 3.843 4.120 0.007 0.000 0.246 239 V C 2.657 178.796 176.094 0.074 0.000 1.049 239 V CA 2.274 64.594 62.300 0.033 0.000 1.024 239 V CB -0.765 31.091 31.823 0.055 0.000 0.648 239 V HN 0.533 nan 8.190 nan 0.000 0.447 240 R N -1.067 119.505 120.500 0.119 0.000 2.091 240 R HA -0.195 4.148 4.340 0.007 0.000 0.238 240 R C 2.255 178.653 176.300 0.164 0.000 1.136 240 R CA 2.070 58.271 56.100 0.168 0.000 0.959 240 R CB -0.581 29.809 30.300 0.150 0.000 0.856 240 R HN 0.543 nan 8.270 nan 0.000 0.437 241 F N 1.308 121.257 119.950 -0.001 0.000 2.095 241 F HA -0.228 4.302 4.527 0.006 0.000 0.298 241 F C 2.192 177.948 175.800 -0.074 0.000 1.104 241 F CA 1.491 59.468 58.000 -0.040 0.000 1.232 241 F CB -0.073 38.863 39.000 -0.106 0.000 0.987 241 F HN -0.105 nan 8.300 nan 0.000 0.475 242 M N -0.442 118.955 119.600 -0.339 0.000 2.132 242 M HA -0.189 4.295 4.480 0.007 0.000 0.263 242 M C 2.285 178.257 176.300 -0.547 0.000 1.065 242 M CA 1.858 56.709 55.300 -0.747 0.000 1.122 242 M CB -1.872 29.898 32.600 -1.383 0.000 1.365 242 M HN 0.348 nan 8.290 nan 0.000 0.411 243 H N 0.743 119.670 119.070 -0.239 0.000 2.290 243 H HA -0.145 4.415 4.556 0.006 0.000 0.298 243 H C 1.960 177.227 175.328 -0.102 0.000 1.087 243 H CA 2.306 58.385 56.048 0.052 0.000 1.291 243 H CB -0.086 29.810 29.762 0.223 0.000 1.369 243 H HN 0.454 nan 8.280 nan 0.000 0.492 244 Q N -1.594 118.078 119.800 -0.213 0.000 2.230 244 Q HA -0.081 4.263 4.340 0.007 0.000 0.202 244 Q C 1.746 177.613 176.000 -0.222 0.000 0.963 244 Q CA 1.120 56.784 55.803 -0.232 0.000 0.866 244 Q CB -0.013 28.706 28.738 -0.032 0.000 0.931 244 Q HN 0.445 nan 8.270 nan 0.000 0.452 245 F N 0.979 120.609 119.950 -0.533 0.000 2.220 245 F HA 0.053 4.584 4.527 0.007 0.000 0.290 245 F C 1.829 177.411 175.800 -0.363 0.000 1.080 245 F CA 0.904 58.623 58.000 -0.469 0.000 1.318 245 F CB -0.058 38.394 39.000 -0.914 0.000 1.063 245 F HN -0.047 nan 8.300 nan 0.000 0.498 246 N N 0.260 118.518 118.700 -0.737 0.000 2.405 246 N HA -0.025 4.719 4.740 0.007 0.000 0.175 246 N C -0.154 174.955 175.510 -0.669 0.000 1.051 246 N CA 0.259 52.608 53.050 -1.168 0.000 0.899 246 N CB -0.136 37.885 38.487 -0.778 0.000 1.000 246 N HN 0.214 nan 8.380 nan 0.000 0.451 247 N N -0.367 118.105 118.700 -0.380 0.000 2.604 247 N HA 0.066 4.810 4.740 0.007 0.000 0.297 247 N C 1.012 176.300 175.510 -0.370 0.000 1.266 247 N CA -0.455 52.428 53.050 -0.277 0.000 0.961 247 N CB -0.208 38.137 38.487 -0.236 0.000 1.166 247 N HN 0.063 nan 8.380 nan 0.000 0.601 248 Y N -0.914 119.316 120.300 -0.117 0.000 2.271 248 Y HA -0.037 4.516 4.550 0.006 0.000 0.284 248 Y C -1.245 174.389 175.900 -0.443 0.000 1.189 248 Y CA 1.042 58.887 58.100 -0.424 0.000 1.229 248 Y CB -2.241 36.072 38.460 -0.246 0.000 0.973 248 Y HN 0.448 nan 8.280 nan 0.000 0.537 249 P HA -0.163 nan 4.420 nan 0.000 0.220 249 P C 1.846 179.034 177.300 -0.186 0.000 1.148 249 P CA 1.212 64.201 63.100 -0.185 0.000 0.803 249 P CB -0.107 31.484 31.700 -0.181 0.000 0.782 250 L N -1.828 119.240 121.223 -0.259 0.000 2.127 250 L HA -0.145 4.199 4.340 0.007 0.000 0.211 250 L C 1.701 178.266 176.870 -0.508 0.000 1.089 250 L CA 2.072 56.727 54.840 -0.308 0.000 0.757 250 L CB -0.980 40.836 42.059 -0.405 0.000 0.899 250 L HN -0.119 nan 8.230 nan 0.000 0.434 251 F N -2.132 117.687 119.950 -0.217 0.000 2.500 251 F HA 0.146 4.677 4.527 0.006 0.000 0.285 251 F C 2.033 177.645 175.800 -0.314 0.000 1.088 251 F CA 0.283 58.141 58.000 -0.236 0.000 1.432 251 F CB -0.319 38.513 39.000 -0.280 0.000 1.131 251 F HN -0.153 nan 8.300 nan 0.000 0.582 252 L N -0.196 120.831 121.223 -0.327 0.000 2.156 252 L HA -0.131 4.213 4.340 0.007 0.000 0.208 252 L C 1.944 178.534 176.870 -0.466 0.000 1.095 252 L CA 0.991 55.566 54.840 -0.442 0.000 0.770 252 L CB -0.600 41.035 42.059 -0.707 0.000 0.914 252 L HN 0.174 nan 8.230 nan 0.000 0.439 253 N N -0.017 118.514 118.700 -0.282 0.000 2.084 253 N HA -0.138 4.605 4.740 0.007 0.000 0.190 253 N C -0.931 174.567 175.510 -0.020 0.000 1.030 253 N CA 1.497 54.566 53.050 0.032 0.000 0.849 253 N CB -0.553 38.030 38.487 0.159 0.000 1.012 253 N HN 0.075 nan 8.380 nan 0.000 0.423 254 P HA -0.093 nan 4.420 nan 0.000 0.215 254 P C 1.153 178.390 177.300 -0.105 0.000 1.157 254 P CA 1.147 64.138 63.100 -0.182 0.000 0.868 254 P CB 0.067 31.573 31.700 -0.324 0.000 0.788 255 I N -2.830 117.661 120.570 -0.132 0.000 2.226 255 I HA -0.265 3.909 4.170 0.007 0.000 0.245 255 I C 2.040 178.005 176.117 -0.254 0.000 1.100 255 I CA 1.691 62.869 61.300 -0.204 0.000 1.374 255 I CB -0.519 37.306 38.000 -0.291 0.000 1.057 255 I HN -0.047 nan 8.210 nan 0.000 0.413 256 Y N -0.170 120.115 120.300 -0.025 0.000 2.476 256 Y HA 0.120 4.673 4.550 0.006 0.000 0.283 256 Y C 2.244 178.198 175.900 0.091 0.000 1.109 256 Y CA 0.612 58.747 58.100 0.058 0.000 1.246 256 Y CB 0.146 38.690 38.460 0.140 0.000 1.068 256 Y HN -0.054 nan 8.280 nan 0.000 0.552 257 R N -1.495 119.138 120.500 0.223 0.000 2.469 257 R HA 0.275 4.619 4.340 0.007 0.000 0.250 257 R C 1.052 177.407 176.300 0.090 0.000 0.909 257 R CA 0.611 56.815 56.100 0.173 0.000 1.050 257 R CB 0.896 31.328 30.300 0.220 0.000 1.256 257 R HN 0.260 nan 8.270 nan 0.000 0.550 258 G N 2.021 110.846 108.800 0.042 0.000 2.147 258 G HA2 -0.250 3.714 3.960 0.007 0.000 0.244 258 G HA3 -0.250 3.714 3.960 0.007 0.000 0.244 258 G C -0.450 174.456 174.900 0.009 0.000 1.005 258 G CA 0.626 45.732 45.100 0.010 0.000 0.713 258 G HN 0.377 nan 8.290 nan 0.000 0.515 259 D N -1.961 118.438 120.400 -0.002 0.000 2.622 259 D HA 0.489 5.133 4.640 0.007 0.000 0.255 259 D C -0.226 176.041 176.300 -0.056 0.000 1.246 259 D CA -0.684 53.332 54.000 0.027 0.000 0.795 259 D CB 0.557 41.437 40.800 0.133 0.000 1.369 259 D HN -0.040 nan 8.370 nan 0.000 0.425 260 Y N 0.596 120.968 120.300 0.121 0.000 2.426 260 Y HA 0.269 4.822 4.550 0.007 0.000 0.344 260 Y C -1.353 174.581 175.900 0.057 0.000 1.256 260 Y CA -0.903 57.215 58.100 0.030 0.000 1.451 260 Y CB -0.143 38.283 38.460 -0.057 0.000 1.342 260 Y HN 0.114 nan 8.280 nan 0.000 0.600 261 P HA -0.043 nan 4.420 nan 0.000 0.269 261 P C 0.634 178.028 177.300 0.156 0.000 1.215 261 P CA -0.025 63.176 63.100 0.168 0.000 0.780 261 P CB 0.652 32.431 31.700 0.132 0.000 0.898 262 E N 1.620 121.900 120.200 0.134 0.000 2.065 262 E HA -0.204 4.150 4.350 0.007 0.000 0.201 262 E C 1.402 178.073 176.600 0.119 0.000 1.016 262 E CA 1.484 57.952 56.400 0.113 0.000 0.818 262 E CB -0.308 29.450 29.700 0.096 0.000 0.749 262 E HN 0.362 nan 8.360 nan 0.000 0.453 263 L N 0.423 121.740 121.223 0.157 0.000 2.217 263 L HA -0.095 4.249 4.340 0.007 0.000 0.211 263 L C 2.529 179.589 176.870 0.316 0.000 1.107 263 L CA 0.221 55.196 54.840 0.226 0.000 0.783 263 L CB -0.203 42.039 42.059 0.304 0.000 0.919 263 L HN 0.106 nan 8.230 nan 0.000 0.442 264 V N 0.487 120.548 119.914 0.244 0.000 2.295 264 V HA -0.281 3.843 4.120 0.007 0.000 0.246 264 V C 2.438 178.564 176.094 0.053 0.000 1.049 264 V CA 1.663 64.095 62.300 0.219 0.000 1.024 264 V CB -0.364 31.559 31.823 0.166 0.000 0.648 264 V HN 0.345 nan 8.190 nan 0.000 0.447 265 L N -0.551 120.680 121.223 0.013 0.000 2.083 265 L HA -0.151 4.193 4.340 0.007 0.000 0.209 265 L C 2.731 179.536 176.870 -0.109 0.000 1.083 265 L CA 1.292 56.080 54.840 -0.087 0.000 0.752 265 L CB -0.664 41.397 42.059 0.003 0.000 0.899 265 L HN 0.322 nan 8.230 nan 0.000 0.433 266 E N -0.039 120.148 120.200 -0.022 0.000 2.038 266 E HA -0.268 4.086 4.350 0.007 0.000 0.195 266 E C 2.043 178.590 176.600 -0.089 0.000 1.000 266 E CA 1.679 58.054 56.400 -0.042 0.000 0.803 266 E CB -0.283 29.423 29.700 0.009 0.000 0.750 266 E HN 0.420 nan 8.360 nan 0.000 0.448 267 F N 0.222 120.042 119.950 -0.218 0.000 2.206 267 F HA 0.010 4.541 4.527 0.006 0.000 0.298 267 F C 1.797 177.333 175.800 -0.441 0.000 1.090 267 F CA 1.626 59.446 58.000 -0.301 0.000 1.323 267 F CB 0.039 38.882 39.000 -0.262 0.000 1.028 267 F HN -0.039 nan 8.300 nan 0.000 0.492 268 A N -0.760 121.628 122.820 -0.721 0.000 2.508 268 A HA 0.274 4.598 4.320 0.007 0.000 0.250 268 A C 1.724 178.671 177.584 -1.062 0.000 1.208 268 A CA 0.096 51.400 52.037 -1.222 0.000 0.960 268 A CB -0.402 17.646 19.000 -1.587 0.000 1.099 268 A HN 0.246 nan 8.150 nan 0.000 0.542 269 R N 1.008 121.081 120.500 -0.712 0.000 2.119 269 R HA -0.195 4.149 4.340 0.007 0.000 0.246 269 R C 1.804 177.778 176.300 -0.544 0.000 1.146 269 R CA 2.784 58.576 56.100 -0.513 0.000 0.962 269 R CB -0.832 29.287 30.300 -0.302 0.000 0.863 269 R HN 0.490 nan 8.270 nan 0.000 0.442 270 E N -0.842 118.908 120.200 -0.750 0.000 2.268 270 E HA -0.154 4.200 4.350 0.007 0.000 0.195 270 E C 1.569 177.829 176.600 -0.568 0.000 0.995 270 E CA 1.501 57.529 56.400 -0.620 0.000 0.836 270 E CB -0.673 28.595 29.700 -0.721 0.000 0.763 270 E HN 0.651 nan 8.360 nan 0.000 0.491 271 Y N -0.775 119.140 120.300 -0.641 0.000 2.497 271 Y HA 0.393 4.948 4.550 0.009 0.000 0.265 271 Y C 1.081 176.767 175.900 -0.357 0.000 1.111 271 Y CA -0.847 56.814 58.100 -0.731 0.000 1.288 271 Y CB -0.159 37.765 38.460 -0.893 0.000 1.082 271 Y HN 0.104 nan 8.280 nan 0.000 0.536 272 L N 1.732 122.795 121.223 -0.267 0.000 2.439 272 L HA 0.272 4.616 4.340 0.007 0.000 0.261 272 L C -2.019 174.805 176.870 -0.076 0.000 1.153 272 L CA -2.015 52.694 54.840 -0.217 0.000 0.808 272 L CB 0.330 42.098 42.059 -0.485 0.000 1.126 272 L HN -0.148 nan 8.230 nan 0.000 0.460 273 P HA -0.053 nan 4.420 nan 0.000 0.267 273 P C 0.233 177.577 177.300 0.073 0.000 1.200 273 P CA 0.023 63.133 63.100 0.016 0.000 0.772 273 P CB 0.513 32.203 31.700 -0.018 0.000 0.855 274 E N 1.714 121.948 120.200 0.057 0.000 2.110 274 E HA -0.192 4.162 4.350 0.007 0.000 0.193 274 E C 0.053 176.678 176.600 0.041 0.000 0.988 274 E CA 1.192 57.623 56.400 0.052 0.000 0.804 274 E CB -0.092 29.622 29.700 0.024 0.000 0.745 274 E HN 0.481 nan 8.360 nan 0.000 0.458 275 N N -0.112 118.599 118.700 0.018 0.000 2.458 275 N HA 0.044 4.788 4.740 0.007 0.000 0.274 275 N C 0.365 175.835 175.510 -0.068 0.000 1.242 275 N CA -0.244 52.778 53.050 -0.046 0.000 0.904 275 N CB 0.352 38.824 38.487 -0.026 0.000 1.206 275 N HN 0.250 nan 8.380 nan 0.000 0.510 276 Y N 0.282 120.539 120.300 -0.072 0.000 2.315 276 Y HA -0.054 4.500 4.550 0.008 0.000 0.288 276 Y C 1.603 177.549 175.900 0.075 0.000 1.154 276 Y CA 0.978 58.992 58.100 -0.144 0.000 1.229 276 Y CB -0.132 38.119 38.460 -0.349 0.000 0.980 276 Y HN -0.085 nan 8.280 nan 0.000 0.540 277 K N 0.383 120.320 120.400 -0.771 0.000 2.211 277 K HA -0.145 4.179 4.320 0.007 0.000 0.203 277 K C 1.259 177.775 176.600 -0.140 0.000 1.050 277 K CA 1.258 57.263 56.287 -0.470 0.000 0.945 277 K CB -0.210 31.986 32.500 -0.506 0.000 0.732 277 K HN 0.389 nan 8.250 nan 0.000 0.451 278 D N 1.270 121.616 120.400 -0.091 0.000 2.221 278 D HA -0.154 4.490 4.640 0.007 0.000 0.204 278 D C 1.098 177.416 176.300 0.030 0.000 0.982 278 D CA 1.162 55.150 54.000 -0.021 0.000 0.857 278 D CB -0.079 40.719 40.800 -0.004 0.000 0.934 278 D HN 0.213 nan 8.370 nan 0.000 0.475 279 D N -0.655 119.805 120.400 0.101 0.000 2.354 279 D HA 0.017 4.661 4.640 0.007 0.000 0.209 279 D C 1.985 178.321 176.300 0.061 0.000 1.015 279 D CA 0.002 54.066 54.000 0.107 0.000 0.867 279 D CB 0.162 41.082 40.800 0.200 0.000 0.933 279 D HN 0.142 nan 8.370 nan 0.000 0.520 280 M N 0.934 120.572 119.600 0.063 0.000 2.213 280 M HA -0.115 4.369 4.480 0.007 0.000 0.263 280 M C 2.366 178.666 176.300 0.000 0.000 1.062 280 M CA 0.911 56.227 55.300 0.027 0.000 1.105 280 M CB -0.856 31.758 32.600 0.023 0.000 1.385 280 M HN 0.010 nan 8.290 nan 0.000 0.417 281 S N 1.026 116.726 115.700 0.000 0.000 2.383 281 S HA -0.171 4.303 4.470 0.007 0.000 0.227 281 S C 1.621 176.217 174.600 -0.007 0.000 1.026 281 S CA 1.468 59.665 58.200 -0.004 0.000 0.981 281 S CB -0.529 62.668 63.200 -0.004 0.000 0.818 281 S HN 0.671 nan 8.310 nan 0.000 0.472 282 E N 1.007 121.203 120.200 -0.006 0.000 2.285 282 E HA 0.022 4.376 4.350 0.007 0.000 0.194 282 E C 2.013 178.603 176.600 -0.017 0.000 0.997 282 E CA 0.640 57.033 56.400 -0.012 0.000 0.845 282 E CB -0.535 29.159 29.700 -0.009 0.000 0.782 282 E HN 0.621 nan 8.360 nan 0.000 0.491 283 I N 1.556 122.116 120.570 -0.017 0.000 2.614 283 I HA -0.211 3.963 4.170 0.007 0.000 0.258 283 I C 2.019 178.127 176.117 -0.016 0.000 1.189 283 I CA 1.023 62.316 61.300 -0.012 0.000 1.462 283 I CB -0.175 37.804 38.000 -0.036 0.000 1.092 283 I HN 0.086 nan 8.210 nan 0.000 0.442 284 Q N 0.708 120.489 119.800 -0.031 0.000 2.466 284 Q HA -0.056 4.288 4.340 0.007 0.000 0.210 284 Q C 0.397 176.362 176.000 -0.058 0.000 0.961 284 Q CA -0.043 55.729 55.803 -0.052 0.000 0.953 284 Q CB -0.170 28.550 28.738 -0.030 0.000 1.011 284 Q HN 0.309 nan 8.270 nan 0.000 0.516 285 E N 2.656 122.828 120.200 -0.047 0.000 2.652 285 E HA -0.113 4.241 4.350 0.007 0.000 0.255 285 E C -0.373 176.188 176.600 -0.066 0.000 0.952 285 E CA 0.381 56.749 56.400 -0.055 0.000 0.947 285 E CB 0.407 30.061 29.700 -0.076 0.000 0.912 285 E HN -0.063 nan 8.360 nan 0.000 0.489 286 K N 5.002 125.373 120.400 -0.048 0.000 2.451 286 K HA 0.105 4.429 4.320 0.007 0.000 0.280 286 K C 0.091 176.669 176.600 -0.037 0.000 1.020 286 K CA -0.127 56.136 56.287 -0.040 0.000 1.008 286 K CB 0.073 32.575 32.500 0.004 0.000 0.917 286 K HN 0.610 nan 8.250 nan 0.000 0.478 287 I N 0.131 120.674 120.570 -0.046 0.000 2.863 287 I HA 0.325 4.499 4.170 0.007 0.000 0.311 287 I C -0.075 176.058 176.117 0.027 0.000 1.026 287 I CA -0.803 60.474 61.300 -0.040 0.000 1.077 287 I CB 1.756 39.720 38.000 -0.061 0.000 1.262 287 I HN 0.479 nan 8.210 nan 0.000 0.461 288 D N 1.481 121.890 120.400 0.015 0.000 2.380 288 D HA 0.199 4.843 4.640 0.007 0.000 0.212 288 D C -0.197 176.297 176.300 0.323 0.000 1.021 288 D CA 1.175 55.280 54.000 0.174 0.000 0.884 288 D CB 0.654 41.598 40.800 0.239 0.000 1.001 288 D HN 0.540 nan 8.370 nan 0.000 0.506 289 F N -1.275 118.774 119.950 0.166 0.000 2.686 289 F HA 0.592 5.122 4.527 0.005 0.000 0.311 289 F C -1.520 174.396 175.800 0.194 0.000 1.128 289 F CA -1.372 56.760 58.000 0.219 0.000 0.946 289 F CB 1.164 40.371 39.000 0.346 0.000 1.336 289 F HN -0.400 nan 8.300 nan 0.000 0.457 290 V N 1.730 121.898 119.914 0.423 0.000 2.417 290 V HA 0.738 4.862 4.120 0.007 0.000 0.291 290 V C 0.247 176.601 176.094 0.433 0.000 1.024 290 V CA -0.455 62.022 62.300 0.295 0.000 0.861 290 V CB 1.382 33.371 31.823 0.277 0.000 0.985 290 V HN 1.143 nan 8.190 nan 0.000 0.436 291 G N 5.293 114.261 108.800 0.280 0.000 2.322 291 G HA2 0.644 4.608 3.960 0.007 0.000 0.309 291 G HA3 0.644 4.608 3.960 0.007 0.000 0.309 291 G C -0.866 174.130 174.900 0.159 0.000 1.121 291 G CA -0.436 44.812 45.100 0.248 0.000 0.886 291 G HN 0.589 nan 8.290 nan 0.000 0.447 292 L N 2.670 124.020 121.223 0.212 0.000 2.322 292 L HA 0.405 4.749 4.340 0.007 0.000 0.281 292 L C -0.615 176.362 176.870 0.179 0.000 1.014 292 L CA -1.209 53.775 54.840 0.239 0.000 0.815 292 L CB 1.815 44.037 42.059 0.271 0.000 1.247 292 L HN 0.368 nan 8.230 nan 0.000 0.421 293 N N 2.157 120.950 118.700 0.154 0.000 2.456 293 N HA 0.492 5.236 4.740 0.007 0.000 0.296 293 N C -1.351 174.237 175.510 0.130 0.000 1.102 293 N CA -0.327 52.764 53.050 0.069 0.000 0.924 293 N CB 1.963 40.477 38.487 0.045 0.000 1.186 293 N HN 0.462 nan 8.380 nan 0.000 0.492 294 Y N 0.930 121.119 120.300 -0.185 0.000 2.442 294 Y HA 0.313 4.870 4.550 0.012 0.000 0.330 294 Y C -1.142 174.554 175.900 -0.341 0.000 1.100 294 Y CA -0.545 57.494 58.100 -0.102 0.000 1.034 294 Y CB 0.680 39.182 38.460 0.070 0.000 1.285 294 Y HN 0.588 nan 8.280 nan 0.000 0.440 295 Y N 1.794 121.589 120.300 -0.842 0.000 2.652 295 Y HA 0.420 4.981 4.550 0.019 0.000 0.274 295 Y C 0.727 176.318 175.900 -0.514 0.000 1.148 295 Y CA 0.296 58.153 58.100 -0.404 0.000 1.219 295 Y CB 1.178 39.569 38.460 -0.114 0.000 1.337 295 Y HN 0.474 nan 8.280 nan 0.000 0.490 296 S N -0.561 114.693 115.700 -0.743 0.000 2.564 296 S HA 0.726 5.199 4.470 0.007 0.000 0.274 296 S C -0.502 173.878 174.600 -0.367 0.000 1.124 296 S CA -0.463 57.505 58.200 -0.388 0.000 0.869 296 S CB 1.346 64.254 63.200 -0.486 0.000 1.105 296 S HN 0.325 nan 8.310 nan 0.000 0.472 297 G N 1.840 110.494 108.800 -0.243 0.000 2.441 297 G HA2 0.669 4.633 3.960 0.007 0.000 0.334 297 G HA3 0.669 4.633 3.960 0.007 0.000 0.334 297 G C -1.519 173.010 174.900 -0.618 0.000 1.161 297 G CA -0.360 44.595 45.100 -0.242 0.000 0.935 297 G HN 0.715 nan 8.290 nan 0.000 0.488 298 H N 0.441 119.442 119.070 -0.116 0.000 2.759 298 H HA 0.279 4.837 4.556 0.004 0.000 0.354 298 H C -1.161 174.261 175.328 0.156 0.000 1.074 298 H CA -0.604 55.483 56.048 0.064 0.000 1.226 298 H CB 2.412 32.322 29.762 0.246 0.000 1.648 298 H HN 0.339 nan 8.280 nan 0.000 0.529 299 L N 3.714 125.104 121.223 0.277 0.000 2.276 299 L HA 0.337 4.681 4.340 0.007 0.000 0.286 299 L C -0.715 176.325 176.870 0.282 0.000 1.061 299 L CA -0.267 54.690 54.840 0.195 0.000 0.807 299 L CB 0.738 42.871 42.059 0.123 0.000 1.177 299 L HN 0.341 nan 8.230 nan 0.000 0.429 300 V N 4.001 124.026 119.914 0.185 0.000 2.735 300 V HA 0.910 5.033 4.120 0.007 0.000 0.310 300 V C -0.047 176.068 176.094 0.036 0.000 1.061 300 V CA -0.565 61.789 62.300 0.091 0.000 0.913 300 V CB 1.454 33.308 31.823 0.052 0.000 1.005 300 V HN 0.791 nan 8.190 nan 0.000 0.428 301 K N 2.558 122.954 120.400 -0.007 0.000 2.508 301 K HA 0.778 5.102 4.320 0.007 0.000 0.260 301 K C -0.898 175.707 176.600 0.009 0.000 0.949 301 K CA -0.754 55.550 56.287 0.028 0.000 0.834 301 K CB 1.600 nan 32.500 nan 0.000 1.365 301 K HN 0.699 nan 8.250 nan 0.000 0.437 302 F N 2.170 122.077 119.950 -0.071 0.000 2.589 302 F HA 0.366 4.898 4.527 0.008 0.000 0.352 302 F C 0.297 176.050 175.800 -0.078 0.000 1.168 302 F CA 1.004 58.952 58.000 -0.087 0.000 1.353 302 F CB 0.792 39.749 39.000 -0.072 0.000 1.116 302 F HN 0.622 nan 8.300 nan 0.000 0.608 303 D N 7.202 126.922 120.400 -1.133 0.000 2.419 303 D HA 0.211 4.855 4.640 0.007 0.000 0.219 303 D C -2.849 172.877 176.300 -0.957 0.000 1.349 303 D CA -1.270 52.277 54.000 -0.755 0.000 0.964 303 D CB 1.858 42.428 40.800 -0.383 0.000 1.463 303 D HN 0.184 nan 8.370 nan 0.000 0.573 308 A N 0.000 122.738 122.820 -0.138 0.000 2.589 308 A HA 0.547 4.871 4.320 0.007 0.000 0.283 308 A C 0.445 177.743 177.584 -0.477 0.000 1.187 308 A CA 0.835 52.647 52.037 -0.376 0.000 0.957 308 A CB 0.225 18.873 19.000 -0.588 0.000 1.175 308 A HN 0.166 nan 8.150 nan 0.000 0.532 309 K N -1.666 118.515 120.400 -0.366 0.000 3.230 309 K HA -0.123 4.200 4.320 0.007 0.000 0.285 309 K C -0.256 176.010 176.600 -0.556 0.000 1.196 309 K CA 1.019 56.995 56.287 -0.519 0.000 0.838 309 K CB -3.073 29.188 32.500 -0.398 0.000 1.262 309 K HN 0.939 nan 8.250 nan 0.000 0.492 310 V N 0.217 119.884 119.914 -0.412 0.000 2.760 310 V HA 0.793 4.917 4.120 0.007 0.000 0.309 310 V C -0.067 175.803 176.094 -0.374 0.000 1.077 310 V CA -0.139 61.944 62.300 -0.362 0.000 0.910 310 V CB 2.385 34.025 31.823 -0.304 0.000 1.008 310 V HN 0.545 nan 8.190 nan 0.000 0.424 311 S N 3.517 119.003 115.700 -0.357 0.000 2.569 311 S HA 0.820 5.294 4.470 0.007 0.000 0.280 311 S C -1.025 173.386 174.600 -0.315 0.000 1.111 311 S CA -0.672 57.343 58.200 -0.308 0.000 0.887 311 S CB 1.671 64.782 63.200 -0.148 0.000 1.095 311 S HN 0.304 nan 8.310 nan 0.000 0.476 312 F N 0.847 120.808 119.950 0.018 0.000 2.375 312 F HA 0.568 5.101 4.527 0.010 0.000 0.333 312 F C 0.117 175.954 175.800 0.061 0.000 1.104 312 F CA -0.686 57.351 58.000 0.061 0.000 1.149 312 F CB 1.377 40.428 39.000 0.086 0.000 1.190 312 F HN 0.337 nan 8.300 nan 0.000 0.533 313 V N 2.588 122.668 119.914 0.277 0.000 2.378 313 V HA 0.169 4.293 4.120 0.007 0.000 0.288 313 V C -0.043 176.155 176.094 0.173 0.000 1.016 313 V CA -1.072 61.332 62.300 0.172 0.000 0.840 313 V CB 1.216 33.109 31.823 0.116 0.000 0.994 313 V HN 0.701 nan 8.190 nan 0.000 0.431 314 E N 4.140 124.425 120.200 0.142 0.000 2.442 314 E HA 0.199 4.553 4.350 0.007 0.000 0.262 314 E C -0.222 176.436 176.600 0.096 0.000 1.004 314 E CA 0.209 56.679 56.400 0.118 0.000 0.928 314 E CB 0.801 30.559 29.700 0.096 0.000 0.937 314 E HN 0.486 nan 8.360 nan 0.000 0.446 315 R N 1.597 122.150 120.500 0.088 0.000 2.750 315 R HA 0.141 4.485 4.340 0.007 0.000 0.281 315 R C -0.994 175.347 176.300 0.068 0.000 0.972 315 R CA -0.845 55.298 56.100 0.072 0.000 0.912 315 R CB 1.228 31.568 30.300 0.067 0.000 1.187 315 R HN 0.389 nan 8.270 nan 0.000 0.464 316 D N 2.429 122.865 120.400 0.060 0.000 2.551 316 D HA 0.172 4.816 4.640 0.007 0.000 0.223 316 D C -1.014 175.323 176.300 0.062 0.000 1.144 316 D CA 0.009 54.044 54.000 0.058 0.000 1.025 316 D CB 0.121 40.951 40.800 0.049 0.000 1.085 316 D HN 0.008 nan 8.370 nan 0.000 0.506 317 L N 3.110 124.376 121.223 0.072 0.000 2.371 317 L HA 0.567 4.911 4.340 0.007 0.000 0.262 317 L C -2.082 174.847 176.870 0.099 0.000 1.006 317 L CA -2.521 52.368 54.840 0.082 0.000 0.818 317 L CB 1.531 43.641 42.059 0.085 0.000 1.354 317 L HN 0.164 nan 8.230 nan 0.000 0.415 318 P HA 0.194 nan 4.420 nan 0.000 0.264 318 P C -1.088 176.317 177.300 0.174 0.000 1.183 318 P CA 0.192 63.379 63.100 0.145 0.000 0.763 318 P CB 0.420 32.219 31.700 0.164 0.000 0.807 319 K N 0.541 121.043 120.400 0.171 0.000 2.400 319 K HA 0.546 4.870 4.320 0.007 0.000 0.246 319 K C 0.291 176.961 176.600 0.116 0.000 0.995 319 K CA -0.789 55.585 56.287 0.145 0.000 0.840 319 K CB 1.709 34.267 32.500 0.098 0.000 1.293 319 K HN 0.443 nan 8.250 nan 0.000 0.445 320 T N -2.215 112.313 114.554 -0.044 0.000 2.849 320 T HA 0.328 4.682 4.350 0.007 0.000 0.276 320 T C 1.229 175.717 174.700 -0.353 0.000 0.971 320 T CA -0.303 61.549 62.100 -0.414 0.000 0.949 320 T CB 1.237 69.683 68.868 -0.704 0.000 1.093 320 T HN 0.550 nan 8.240 nan 0.000 0.545 321 A N 0.307 122.837 122.820 -0.484 0.000 2.125 321 A HA 0.013 4.337 4.320 0.007 0.000 0.219 321 A C 2.161 179.504 177.584 -0.401 0.000 1.156 321 A CA 0.970 52.804 52.037 -0.338 0.000 0.671 321 A CB -0.924 17.889 19.000 -0.312 0.000 0.794 321 A HN 0.758 nan 8.150 nan 0.000 0.459 322 M N -1.695 117.526 119.600 -0.632 0.000 2.562 322 M HA 0.099 4.583 4.480 0.007 0.000 0.257 322 M C 1.596 177.610 176.300 -0.477 0.000 1.099 322 M CA 0.999 55.818 55.300 -0.802 0.000 1.099 322 M CB -1.134 30.341 32.600 -1.874 0.000 1.427 322 M HN 0.792 nan 8.290 nan 0.000 0.489 323 G N -0.302 108.347 108.800 -0.251 0.000 2.143 323 G HA2 -0.194 3.770 3.960 0.007 0.000 0.249 323 G HA3 -0.194 3.770 3.960 0.007 0.000 0.249 323 G C -0.568 174.443 174.900 0.184 0.000 0.981 323 G CA -0.266 44.827 45.100 -0.013 0.000 0.665 323 G HN 0.398 nan 8.290 nan 0.000 0.528 324 W N 1.658 122.935 121.300 -0.040 0.000 2.287 324 W HA 0.596 5.265 4.660 0.016 0.000 0.313 324 W C 0.651 177.161 176.519 -0.015 0.000 1.267 324 W CA -1.588 55.734 57.345 -0.038 0.000 1.201 324 W CB 0.217 29.659 29.460 -0.031 0.000 1.196 324 W HN 0.230 nan 8.180 nan 0.000 0.536 325 E N 2.431 122.726 120.200 0.158 0.000 2.360 325 E HA 0.150 4.504 4.350 0.007 0.000 0.269 325 E C -0.252 176.464 176.600 0.193 0.000 1.022 325 E CA -0.150 56.324 56.400 0.124 0.000 0.887 325 E CB 0.855 30.575 29.700 0.032 0.000 0.990 325 E HN 0.226 nan 8.360 nan 0.000 0.426 326 I N 3.503 124.227 120.570 0.257 0.000 2.301 326 I HA 0.083 4.257 4.170 0.007 0.000 0.292 326 I C -0.603 175.663 176.117 0.248 0.000 1.046 326 I CA -0.323 61.191 61.300 0.356 0.000 1.282 326 I CB 0.634 38.889 38.000 0.425 0.000 1.409 326 I HN 0.201 nan 8.210 nan 0.000 0.484 327 V N 8.637 128.724 119.914 0.289 0.000 2.465 327 V HA 0.178 4.302 4.120 0.007 0.000 0.263 327 V C -1.825 174.396 176.094 0.211 0.000 0.981 327 V CA -0.891 61.550 62.300 0.236 0.000 0.838 327 V CB 1.109 33.105 31.823 0.288 0.000 1.068 327 V HN 0.544 nan 8.190 nan 0.000 0.458 328 P HA -0.177 nan 4.420 nan 0.000 0.218 328 P C 1.676 178.865 177.300 -0.185 0.000 1.148 328 P CA 1.211 64.002 63.100 -0.515 0.000 0.822 328 P CB 0.300 31.636 31.700 -0.608 0.000 0.784 329 E N -0.211 119.945 120.200 -0.073 0.000 2.265 329 E HA -0.141 4.213 4.350 0.007 0.000 0.196 329 E C 2.129 178.608 176.600 -0.201 0.000 0.996 329 E CA 1.615 57.979 56.400 -0.061 0.000 0.832 329 E CB -1.624 28.076 29.700 0.000 0.000 0.756 329 E HN 0.203 nan 8.360 nan 0.000 0.491 330 G N 2.255 110.896 108.800 -0.264 0.000 2.469 330 G HA2 -0.290 3.674 3.960 0.007 0.000 0.219 330 G HA3 -0.290 3.674 3.960 0.007 0.000 0.219 330 G C 1.633 176.049 174.900 -0.806 0.000 1.150 330 G CA 1.044 45.791 45.100 -0.589 0.000 0.763 330 G HN 0.362 nan 8.290 nan 0.000 0.561 331 I N -0.924 119.171 120.570 -0.792 0.000 2.315 331 I HA -0.096 4.078 4.170 0.007 0.000 0.248 331 I C 2.432 178.478 176.117 -0.119 0.000 1.117 331 I CA 1.153 62.148 61.300 -0.509 0.000 1.404 331 I CB -0.056 37.914 38.000 -0.051 0.000 1.071 331 I HN 0.349 nan 8.210 nan 0.000 0.419 332 Y N 0.150 120.361 120.300 -0.149 0.000 2.181 332 Y HA -0.332 4.222 4.550 0.006 0.000 0.288 332 Y C 2.220 178.065 175.900 -0.091 0.000 1.146 332 Y CA 1.981 60.029 58.100 -0.086 0.000 1.164 332 Y CB -0.759 37.662 38.460 -0.064 0.000 0.982 332 Y HN 0.360 nan 8.280 nan 0.000 0.515 333 W N 0.555 121.671 121.300 -0.306 0.000 2.335 333 W HA -0.264 4.400 4.660 0.006 0.000 0.311 333 W C 2.125 178.479 176.519 -0.274 0.000 1.213 333 W CA 2.267 59.382 57.345 -0.384 0.000 1.274 333 W CB -0.483 28.606 29.460 -0.619 0.000 1.148 333 W HN 0.215 nan 8.180 nan 0.000 0.498 334 I N 0.247 120.855 120.570 0.065 0.000 2.439 334 I HA -0.206 3.968 4.170 0.007 0.000 0.251 334 I C 2.190 178.270 176.117 -0.063 0.000 1.139 334 I CA 1.458 62.842 61.300 0.140 0.000 1.438 334 I CB -0.466 37.745 38.000 0.351 0.000 1.085 334 I HN 0.009 nan 8.210 nan 0.000 0.427 335 L N -0.203 120.931 121.223 -0.149 0.000 2.027 335 L HA -0.168 4.176 4.340 0.007 0.000 0.206 335 L C 2.513 179.196 176.870 -0.311 0.000 1.074 335 L CA 0.939 55.672 54.840 -0.179 0.000 0.745 335 L CB -0.745 41.240 42.059 -0.123 0.000 0.898 335 L HN 0.060 nan 8.230 nan 0.000 0.433 336 K N 0.358 120.455 120.400 -0.505 0.000 2.032 336 K HA -0.213 4.111 4.320 0.007 0.000 0.209 336 K C 2.099 178.423 176.600 -0.459 0.000 1.048 336 K CA 1.370 57.336 56.287 -0.535 0.000 0.927 336 K CB -0.348 31.718 32.500 -0.724 0.000 0.712 336 K HN 0.013 nan 8.250 nan 0.000 0.441 337 K N 1.108 121.150 120.400 -0.596 0.000 2.057 337 K HA -0.072 4.252 4.320 0.007 0.000 0.207 337 K C 2.010 178.491 176.600 -0.198 0.000 1.049 337 K CA 0.775 56.743 56.287 -0.532 0.000 0.931 337 K CB -0.587 31.315 32.500 -0.996 0.000 0.714 337 K HN -0.037 nan 8.250 nan 0.000 0.440 338 V N 0.727 120.511 119.914 -0.216 0.000 2.427 338 V HA -0.230 3.894 4.120 0.007 0.000 0.248 338 V C 2.250 178.204 176.094 -0.232 0.000 1.051 338 V CA 2.136 64.210 62.300 -0.376 0.000 1.048 338 V CB -0.294 31.135 31.823 -0.658 0.000 0.666 338 V HN 0.438 nan 8.190 nan 0.000 0.456 339 K N -0.238 120.033 120.400 -0.215 0.000 2.057 339 K HA -0.209 4.115 4.320 0.007 0.000 0.206 339 K C 2.000 178.488 176.600 -0.187 0.000 1.050 339 K CA 2.091 58.270 56.287 -0.180 0.000 0.935 339 K CB -0.209 32.188 32.500 -0.171 0.000 0.715 339 K HN 0.614 nan 8.250 nan 0.000 0.439 340 E N 0.058 120.134 120.200 -0.208 0.000 2.150 340 E HA -0.152 4.202 4.350 0.007 0.000 0.193 340 E C 1.832 178.298 176.600 -0.224 0.000 0.985 340 E CA 1.218 57.500 56.400 -0.198 0.000 0.814 340 E CB 0.168 29.743 29.700 -0.208 0.000 0.752 340 E HN 0.431 nan 8.360 nan 0.000 0.466 341 E N -0.707 119.330 120.200 -0.273 0.000 2.102 341 E HA -0.052 4.302 4.350 0.007 0.000 0.190 341 E C 0.904 177.039 176.600 -0.775 0.000 0.971 341 E CA 0.751 56.847 56.400 -0.505 0.000 0.821 341 E CB 0.279 29.689 29.700 -0.484 0.000 0.777 341 E HN 0.288 nan 8.360 nan 0.000 0.460 342 Y N -0.778 119.405 120.300 -0.195 0.000 2.432 342 Y HA 0.225 4.778 4.550 0.007 0.000 0.252 342 Y C 0.247 175.832 175.900 -0.525 0.000 1.097 342 Y CA -0.481 57.365 58.100 -0.423 0.000 1.250 342 Y CB 0.425 38.568 38.460 -0.527 0.000 1.245 342 Y HN -0.108 nan 8.280 nan 0.000 0.522 343 N N 1.250 119.816 118.700 -0.222 0.000 2.705 343 N HA -0.133 4.611 4.740 0.007 0.000 0.255 343 N C -2.830 172.586 175.510 -0.157 0.000 1.008 343 N CA 0.157 53.103 53.050 -0.173 0.000 0.742 343 N CB -0.434 37.971 38.487 -0.136 0.000 0.906 343 N HN 0.158 nan 8.380 nan 0.000 0.541 344 P HA 0.080 nan 4.420 nan 0.000 0.268 344 P C -1.713 175.630 177.300 0.072 0.000 1.208 344 P CA -0.940 62.180 63.100 0.033 0.000 0.777 344 P CB 0.397 32.177 31.700 0.133 0.000 0.875 345 P HA -0.043 nan 4.420 nan 0.000 0.219 345 P C 0.030 177.396 177.300 0.110 0.000 1.150 345 P CA 1.428 64.594 63.100 0.110 0.000 0.814 345 P CB 0.577 32.359 31.700 0.138 0.000 0.787 346 E N -0.947 119.356 120.200 0.173 0.000 2.340 346 E HA 0.506 4.860 4.350 0.007 0.000 0.273 346 E C -1.220 175.498 176.600 0.196 0.000 0.891 346 E CA -1.002 55.486 56.400 0.147 0.000 0.757 346 E CB 3.014 32.846 29.700 0.219 0.000 1.231 346 E HN -0.292 nan 8.360 nan 0.000 0.439 347 V N 2.082 122.032 119.914 0.060 0.000 2.769 347 V HA 0.455 4.579 4.120 0.007 0.000 0.312 347 V C -1.315 174.775 176.094 -0.008 0.000 1.061 347 V CA -0.840 61.541 62.300 0.135 0.000 0.931 347 V CB 1.138 33.005 31.823 0.073 0.000 1.010 347 V HN 0.574 nan 8.190 nan 0.000 0.433 348 Y N 2.455 122.840 120.300 0.141 0.000 2.485 348 Y HA 0.571 5.125 4.550 0.006 0.000 0.345 348 Y C 0.033 176.012 175.900 0.132 0.000 0.998 348 Y CA -1.196 56.953 58.100 0.081 0.000 1.059 348 Y CB 1.734 40.187 38.460 -0.012 0.000 1.234 348 Y HN 0.329 nan 8.280 nan 0.000 0.461 349 I N 2.945 123.702 120.570 0.311 0.000 2.294 349 I HA 0.056 4.230 4.170 0.007 0.000 0.295 349 I C 1.047 177.294 176.117 0.217 0.000 1.098 349 I CA 0.098 61.550 61.300 0.253 0.000 1.277 349 I CB 0.400 38.590 38.000 0.316 0.000 1.434 349 I HN 0.820 nan 8.210 nan 0.000 0.498 350 T N 2.368 116.997 114.554 0.124 0.000 3.081 350 T HA 0.233 4.587 4.350 0.007 0.000 0.255 350 T C 0.523 175.220 174.700 -0.004 0.000 1.113 350 T CA 0.140 62.215 62.100 -0.040 0.000 1.082 350 T CB 0.324 69.107 68.868 -0.142 0.000 0.939 350 T HN 0.554 nan 8.240 nan 0.000 0.506 351 E N 0.741 120.952 120.200 0.017 0.000 2.354 351 E HA 0.442 4.796 4.350 0.007 0.000 0.283 351 E C -1.472 175.031 176.600 -0.161 0.000 0.938 351 E CA -0.726 55.697 56.400 0.039 0.000 0.777 351 E CB 1.883 31.631 29.700 0.081 0.000 1.222 351 E HN 0.224 nan 8.360 nan 0.000 0.423 352 N N 1.672 120.295 118.700 -0.129 0.000 2.431 352 N HA 0.621 5.365 4.740 0.007 0.000 0.275 352 N C -1.239 174.386 175.510 0.192 0.000 1.091 352 N CA -0.268 52.700 53.050 -0.135 0.000 0.922 352 N CB 2.212 40.754 38.487 0.092 0.000 1.666 352 N HN 0.652 nan 8.380 nan 0.000 0.484 353 G N 0.630 109.647 108.800 0.361 0.000 2.320 353 G HA2 0.669 4.633 3.960 0.007 0.000 0.296 353 G HA3 0.669 4.633 3.960 0.007 0.000 0.296 353 G C -2.155 172.880 174.900 0.224 0.000 1.306 353 G CA -0.041 45.326 45.100 0.446 0.000 0.836 353 G HN 0.732 nan 8.290 nan 0.000 0.517 354 A N -1.360 121.478 122.820 0.031 0.000 2.574 354 A HA 0.993 5.317 4.320 0.007 0.000 0.297 354 A C -0.312 176.742 177.584 -0.883 0.000 1.062 354 A CA 0.263 51.982 52.037 -0.531 0.000 0.686 354 A CB 1.427 19.793 19.000 -1.057 0.000 1.285 354 A HN 2.445 nan 8.150 nan 0.000 0.403 355 A N 1.138 123.066 122.820 -1.487 0.000 2.276 355 A HA 0.822 5.146 4.320 0.007 0.000 0.316 355 A C -1.083 175.845 177.584 -1.093 0.000 1.229 355 A CA -0.140 51.056 52.037 -1.401 0.000 0.851 355 A CB -0.113 17.914 19.000 -1.621 0.000 1.165 355 A HN 0.760 nan 8.150 nan 0.000 0.513 356 F N 0.172 119.916 119.950 -0.345 0.000 2.603 356 F HA 0.336 4.870 4.527 0.013 0.000 0.317 356 F C -0.208 175.514 175.800 -0.130 0.000 1.066 356 F CA -0.950 56.934 58.000 -0.194 0.000 0.941 356 F CB 1.820 40.744 39.000 -0.126 0.000 1.291 356 F HN 0.490 nan 8.300 nan 0.000 0.472 357 D N 1.864 122.347 120.400 0.138 0.000 2.545 357 D HA 0.056 4.700 4.640 0.007 0.000 0.227 357 D C -0.560 175.799 176.300 0.098 0.000 1.150 357 D CA 0.161 54.208 54.000 0.078 0.000 1.046 357 D CB -0.353 40.483 40.800 0.059 0.000 1.098 357 D HN 0.311 nan 8.370 nan 0.000 0.502 358 D N 0.873 121.348 120.400 0.126 0.000 2.424 358 D HA 0.117 4.761 4.640 0.007 0.000 0.244 358 D C 0.695 177.077 176.300 0.137 0.000 1.134 358 D CA 0.018 54.103 54.000 0.142 0.000 0.881 358 D CB 1.779 42.721 40.800 0.236 0.000 1.191 358 D HN 0.078 nan 8.370 nan 0.000 0.445 359 V N -0.819 119.099 119.914 0.007 0.000 2.823 359 V HA 0.486 4.610 4.120 0.007 0.000 0.312 359 V C -0.084 175.865 176.094 -0.243 0.000 1.072 359 V CA -1.081 61.169 62.300 -0.082 0.000 0.937 359 V CB 1.877 33.682 31.823 -0.030 0.000 1.013 359 V HN 0.181 nan 8.190 nan 0.000 0.430 360 V N 3.147 122.850 119.914 -0.353 0.000 2.389 360 V HA 0.324 4.448 4.120 0.007 0.000 0.264 360 V C 0.897 176.880 176.094 -0.185 0.000 1.049 360 V CA 0.300 62.379 62.300 -0.368 0.000 0.932 360 V CB 0.624 32.177 31.823 -0.450 0.000 1.011 360 V HN 1.052 nan 8.190 nan 0.000 0.475 361 S N 3.420 119.035 115.700 -0.142 0.000 2.596 361 S HA 0.030 4.504 4.470 0.007 0.000 0.260 361 S C 1.491 176.067 174.600 -0.040 0.000 1.336 361 S CA -0.072 58.103 58.200 -0.041 0.000 0.993 361 S CB 0.543 63.778 63.200 0.059 0.000 0.923 361 S HN 0.971 nan 8.310 nan 0.000 0.567 362 E N 0.985 121.180 120.200 -0.008 0.000 2.265 362 E HA -0.207 4.147 4.350 0.007 0.000 0.196 362 E C 0.659 177.255 176.600 -0.007 0.000 0.996 362 E CA 1.348 57.740 56.400 -0.012 0.000 0.832 362 E CB -0.374 29.323 29.700 -0.005 0.000 0.756 362 E HN 0.684 nan 8.360 nan 0.000 0.491 363 D N 0.412 120.822 120.400 0.016 0.000 2.352 363 D HA 0.011 4.655 4.640 0.007 0.000 0.232 363 D C 1.372 177.666 176.300 -0.009 0.000 1.055 363 D CA 0.734 54.749 54.000 0.026 0.000 0.891 363 D CB 0.042 40.896 40.800 0.090 0.000 0.897 363 D HN 0.380 nan 8.370 nan 0.000 0.529 364 G N -0.114 108.656 108.800 -0.049 0.000 2.179 364 G HA2 -0.335 3.629 3.960 0.007 0.000 0.260 364 G HA3 -0.335 3.629 3.960 0.007 0.000 0.260 364 G C 0.334 175.161 174.900 -0.121 0.000 0.977 364 G CA 0.167 45.221 45.100 -0.077 0.000 0.641 364 G HN 0.526 nan 8.290 nan 0.000 0.533 365 R N -0.978 119.415 120.500 -0.178 0.000 2.787 365 R HA 0.659 5.003 4.340 0.007 0.000 0.271 365 R C -0.463 175.549 176.300 -0.479 0.000 0.993 365 R CA -0.765 55.148 56.100 -0.312 0.000 0.993 365 R CB 2.166 32.238 30.300 -0.380 0.000 1.155 365 R HN 0.070 nan 8.270 nan 0.000 0.486 366 V N 3.139 122.800 119.914 -0.421 0.000 2.313 366 V HA 0.164 4.287 4.120 0.007 0.000 0.278 366 V C -0.278 175.644 176.094 -0.287 0.000 1.017 366 V CA -0.668 61.429 62.300 -0.338 0.000 0.823 366 V CB 0.916 32.611 31.823 -0.215 0.000 1.010 366 V HN 0.685 nan 8.190 nan 0.000 0.443 367 H N 4.117 123.167 119.070 -0.033 0.000 2.799 367 H HA 0.154 4.714 4.556 0.007 0.000 0.225 367 H C 0.108 175.405 175.328 -0.051 0.000 1.904 367 H CA -0.477 55.556 56.048 -0.025 0.000 1.344 367 H CB -0.028 29.717 29.762 -0.029 0.000 1.744 367 H HN 0.747 nan 8.280 nan 0.000 0.542 368 D N 0.695 121.108 120.400 0.021 0.000 2.713 368 D HA -0.044 4.600 4.640 0.007 0.000 0.229 368 D C 1.257 177.499 176.300 -0.097 0.000 1.136 368 D CA -0.403 53.567 54.000 -0.050 0.000 1.010 368 D CB 0.638 41.427 40.800 -0.018 0.000 1.084 368 D HN 0.182 nan 8.370 nan 0.000 0.495 369 Q N 1.991 121.730 119.800 -0.102 0.000 2.170 369 Q HA -0.232 4.112 4.340 0.007 0.000 0.203 369 Q C 1.414 177.287 176.000 -0.213 0.000 0.976 369 Q CA 1.818 57.541 55.803 -0.133 0.000 0.858 369 Q CB -0.186 28.492 28.738 -0.099 0.000 0.907 369 Q HN 0.493 nan 8.270 nan 0.000 0.433 370 N N 0.032 118.529 118.700 -0.340 0.000 2.104 370 N HA -0.254 4.490 4.740 0.007 0.000 0.190 370 N C 1.641 176.883 175.510 -0.446 0.000 1.024 370 N CA 1.917 54.623 53.050 -0.574 0.000 0.853 370 N CB -0.685 37.125 38.487 -1.128 0.000 1.008 370 N HN 0.320 nan 8.380 nan 0.000 0.424 371 R N 0.264 120.576 120.500 -0.312 0.000 2.090 371 R HA 0.151 4.495 4.340 0.007 0.000 0.228 371 R C 2.150 178.468 176.300 0.030 0.000 1.110 371 R CA 0.742 56.906 56.100 0.106 0.000 0.973 371 R CB -0.203 30.201 30.300 0.173 0.000 0.869 371 R HN 0.261 nan 8.270 nan 0.000 0.440 372 I N 1.074 121.539 120.570 -0.174 0.000 2.179 372 I HA -0.290 3.884 4.170 0.007 0.000 0.242 372 I C 1.568 177.412 176.117 -0.455 0.000 1.088 372 I CA 1.380 62.374 61.300 -0.511 0.000 1.357 372 I CB -0.307 37.325 38.000 -0.613 0.000 1.051 372 I HN 0.191 nan 8.210 nan 0.000 0.409 373 D N -0.059 120.219 120.400 -0.204 0.000 2.117 373 D HA -0.229 4.415 4.640 0.007 0.000 0.197 373 D C 1.898 178.240 176.300 0.070 0.000 0.987 373 D CA 1.299 55.247 54.000 -0.087 0.000 0.829 373 D CB -0.390 40.389 40.800 -0.035 0.000 0.961 373 D HN 0.338 nan 8.370 nan 0.000 0.460 374 Y N 1.442 121.799 120.300 0.094 0.000 2.089 374 Y HA -0.179 4.378 4.550 0.012 0.000 0.282 374 Y C 2.209 178.337 175.900 0.381 0.000 1.139 374 Y CA 1.466 59.757 58.100 0.319 0.000 1.123 374 Y CB -0.496 38.205 38.460 0.402 0.000 0.980 374 Y HN -0.095 nan 8.280 nan 0.000 0.493 375 L N 0.387 121.904 121.223 0.490 0.000 2.046 375 L HA -0.236 4.108 4.340 0.007 0.000 0.208 375 L C 2.626 179.712 176.870 0.361 0.000 1.077 375 L CA 1.930 57.048 54.840 0.463 0.000 0.747 375 L CB -0.710 41.594 42.059 0.407 0.000 0.896 375 L HN 0.178 nan 8.230 nan 0.000 0.432 376 K N 0.740 121.197 120.400 0.095 0.000 2.009 376 K HA -0.231 4.093 4.320 0.007 0.000 0.210 376 K C 2.166 178.898 176.600 0.219 0.000 1.049 376 K CA 1.646 58.080 56.287 0.246 0.000 0.929 376 K CB -0.164 32.375 32.500 0.065 0.000 0.714 376 K HN 0.261 nan 8.250 nan 0.000 0.440 377 A N 0.470 123.358 122.820 0.113 0.000 1.933 377 A HA -0.179 4.145 4.320 0.007 0.000 0.218 377 A C 1.717 179.300 177.584 -0.001 0.000 1.175 377 A CA 1.782 53.827 52.037 0.014 0.000 0.628 377 A CB -0.780 18.159 19.000 -0.101 0.000 0.814 377 A HN 0.512 nan 8.150 nan 0.000 0.444 378 H N -0.813 118.313 119.070 0.093 0.000 2.403 378 H HA 0.148 4.709 4.556 0.008 0.000 0.298 378 H C 1.865 177.331 175.328 0.231 0.000 1.059 378 H CA 1.434 57.576 56.048 0.157 0.000 1.363 378 H CB -0.092 29.783 29.762 0.187 0.000 1.410 378 H HN 0.434 nan 8.280 nan 0.000 0.528 379 I N -0.014 120.752 120.570 0.327 0.000 2.286 379 I HA -0.182 3.992 4.170 0.007 0.000 0.248 379 I C 2.616 178.974 176.117 0.401 0.000 1.115 379 I CA 1.152 62.603 61.300 0.252 0.000 1.392 379 I CB -0.369 37.756 38.000 0.209 0.000 1.065 379 I HN 0.373 nan 8.210 nan 0.000 0.418 380 G N 0.060 109.039 108.800 0.298 0.000 2.418 380 G HA2 -0.226 3.738 3.960 0.007 0.000 0.217 380 G HA3 -0.226 3.738 3.960 0.007 0.000 0.217 380 G C 1.583 176.651 174.900 0.279 0.000 1.158 380 G CA 0.388 45.638 45.100 0.250 0.000 0.771 380 G HN 0.280 nan 8.290 nan 0.000 0.545 381 Q N 0.495 120.418 119.800 0.206 0.000 2.079 381 Q HA 0.024 4.368 4.340 0.007 0.000 0.200 381 Q C 3.023 179.185 176.000 0.270 0.000 0.974 381 Q CA 1.303 57.218 55.803 0.187 0.000 0.840 381 Q CB -0.759 28.046 28.738 0.113 0.000 0.898 381 Q HN 0.433 nan 8.270 nan 0.000 0.430 382 A N 0.407 123.410 122.820 0.305 0.000 1.892 382 A HA -0.218 4.106 4.320 0.007 0.000 0.218 382 A C 1.893 179.601 177.584 0.205 0.000 1.188 382 A CA 1.587 53.811 52.037 0.312 0.000 0.631 382 A CB -1.267 17.992 19.000 0.433 0.000 0.822 382 A HN 0.556 nan 8.150 nan 0.000 0.447 383 W N 0.808 122.107 121.300 -0.001 0.000 2.321 383 W HA -0.239 4.424 4.660 0.006 0.000 0.306 383 W C 2.255 178.628 176.519 -0.243 0.000 1.217 383 W CA 2.410 59.485 57.345 -0.450 0.000 1.257 383 W CB -0.086 29.116 29.460 -0.430 0.000 1.145 383 W HN 0.337 nan 8.180 nan 0.000 0.509 384 K N 0.005 120.420 120.400 0.025 0.000 2.026 384 K HA -0.200 4.124 4.320 0.007 0.000 0.208 384 K C 2.230 178.781 176.600 -0.081 0.000 1.048 384 K CA 1.848 58.084 56.287 -0.084 0.000 0.929 384 K CB -0.630 31.911 32.500 0.069 0.000 0.713 384 K HN 0.131 nan 8.250 nan 0.000 0.439 385 A N 1.435 124.312 122.820 0.096 0.000 1.917 385 A HA -0.190 4.134 4.320 0.007 0.000 0.219 385 A C 2.094 179.580 177.584 -0.162 0.000 1.182 385 A CA 1.726 53.748 52.037 -0.025 0.000 0.633 385 A CB -0.670 18.295 19.000 -0.059 0.000 0.819 385 A HN 0.386 nan 8.150 nan 0.000 0.448 386 I N -0.503 119.914 120.570 -0.255 0.000 2.226 386 I HA -0.282 3.892 4.170 0.007 0.000 0.245 386 I C 2.545 178.422 176.117 -0.399 0.000 1.100 386 I CA 1.261 62.363 61.300 -0.330 0.000 1.374 386 I CB -0.369 37.354 38.000 -0.461 0.000 1.057 386 I HN 0.320 nan 8.210 nan 0.000 0.413 387 Q N 0.859 120.306 119.800 -0.589 0.000 2.170 387 Q HA -0.183 4.161 4.340 0.007 0.000 0.203 387 Q C 1.343 177.168 176.000 -0.293 0.000 0.976 387 Q CA 1.333 56.811 55.803 -0.542 0.000 0.858 387 Q CB -0.439 27.835 28.738 -0.773 0.000 0.907 387 Q HN 0.624 nan 8.270 nan 0.000 0.433 388 E N -0.631 119.438 120.200 -0.217 0.000 2.419 388 E HA 0.278 4.631 4.350 0.007 0.000 0.190 388 E C 0.409 176.932 176.600 -0.129 0.000 1.040 388 E CA 0.257 56.580 56.400 -0.129 0.000 0.900 388 E CB 0.292 29.961 29.700 -0.053 0.000 1.054 388 E HN 0.423 nan 8.360 nan 0.000 0.462 389 G N 0.928 109.639 108.800 -0.148 0.000 2.157 389 G HA2 -0.265 3.699 3.960 0.007 0.000 0.239 389 G HA3 -0.265 3.699 3.960 0.007 0.000 0.239 389 G C 0.375 175.205 174.900 -0.116 0.000 0.982 389 G CA -0.079 44.948 45.100 -0.121 0.000 0.650 389 G HN 0.183 nan 8.290 nan 0.000 0.527 390 V N 2.356 122.192 119.914 -0.131 0.000 2.521 390 V HA 0.348 4.471 4.120 0.007 0.000 0.286 390 V C -0.852 175.192 176.094 -0.083 0.000 1.034 390 V CA -0.520 61.712 62.300 -0.114 0.000 1.045 390 V CB 1.219 32.964 31.823 -0.130 0.000 0.974 390 V HN 0.250 nan 8.190 nan 0.000 0.480 391 P HA 0.137 nan 4.420 nan 0.000 0.226 391 P C -0.440 176.823 177.300 -0.061 0.000 1.783 391 P CA -0.352 62.719 63.100 -0.048 0.000 0.980 391 P CB 0.226 31.908 31.700 -0.030 0.000 1.967 392 L N 2.182 123.387 121.223 -0.031 0.000 2.385 392 L HA 0.128 4.472 4.340 0.007 0.000 0.281 392 L C 1.194 178.042 176.870 -0.037 0.000 1.106 392 L CA 0.577 55.412 54.840 -0.008 0.000 0.856 392 L CB 0.483 42.629 42.059 0.145 0.000 1.186 392 L HN -0.119 nan 8.230 nan 0.000 0.453 393 K N 3.840 123.954 120.400 -0.476 0.000 2.361 393 K HA 0.468 4.792 4.320 0.007 0.000 0.194 393 K C 0.528 176.497 176.600 -1.052 0.000 1.032 393 K CA 0.517 56.402 56.287 -0.670 0.000 1.048 393 K CB 0.688 32.670 32.500 -0.863 0.000 0.842 393 K HN 0.730 nan 8.250 nan 0.000 0.526 394 G N 0.131 108.261 108.800 -1.117 0.000 2.523 394 G HA2 0.410 4.374 3.960 0.007 0.000 0.291 394 G HA3 0.410 4.374 3.960 0.007 0.000 0.291 394 G C -2.298 172.341 174.900 -0.434 0.000 1.450 394 G CA -0.647 43.758 45.100 -1.159 0.000 0.790 394 G HN 0.009 nan 8.290 nan 0.000 0.496 395 Y N -0.011 119.957 120.300 -0.553 0.000 2.401 395 Y HA 0.733 5.287 4.550 0.008 0.000 0.330 395 Y C -2.052 173.827 175.900 -0.036 0.000 1.071 395 Y CA -1.549 56.537 58.100 -0.022 0.000 1.049 395 Y CB 1.644 40.205 38.460 0.169 0.000 1.239 395 Y HN 0.455 nan 8.280 nan 0.000 0.437 396 F N 5.622 125.365 119.950 -0.346 0.000 2.449 396 F HA 0.558 5.089 4.527 0.006 0.000 0.342 396 F C -0.472 175.149 175.800 -0.299 0.000 1.127 396 F CA -1.123 56.772 58.000 -0.176 0.000 0.975 396 F CB 1.722 40.648 39.000 -0.123 0.000 1.146 396 F HN 0.231 nan 8.300 nan 0.000 0.444 397 V N 3.733 123.652 119.914 0.007 0.000 2.555 397 V HA -0.026 4.098 4.120 0.007 0.000 0.286 397 V C -0.349 175.824 176.094 0.132 0.000 1.044 397 V CA -0.585 61.703 62.300 -0.020 0.000 1.026 397 V CB 0.862 32.564 31.823 -0.202 0.000 0.981 397 V HN 0.730 nan 8.190 nan 0.000 0.480 398 W N 5.752 127.090 121.300 0.064 0.000 2.316 398 W HA 0.582 5.240 4.660 -0.004 0.000 0.308 398 W C -0.109 176.513 176.519 0.172 0.000 1.106 398 W CA -0.091 57.316 57.345 0.103 0.000 1.262 398 W CB 1.558 31.096 29.460 0.131 0.000 1.233 398 W HN 0.621 nan 8.180 nan 0.000 0.447 399 S N 4.192 119.734 115.700 -0.264 0.000 2.661 399 S HA 0.284 4.758 4.470 0.007 0.000 0.285 399 S C 0.405 174.816 174.600 -0.316 0.000 1.138 399 S CA -0.704 57.058 58.200 -0.731 0.000 0.855 399 S CB 1.460 63.806 63.200 -1.425 0.000 1.136 399 S HN 0.516 nan 8.310 nan 0.000 0.484 400 L N 2.488 123.557 121.223 -0.258 0.000 2.013 400 L HA 0.262 4.606 4.340 0.007 0.000 0.212 400 L C -0.104 176.678 176.870 -0.145 0.000 1.073 400 L CA 2.035 56.794 54.840 -0.134 0.000 0.753 400 L CB -0.459 41.539 42.059 -0.101 0.000 0.890 400 L HN 0.632 nan 8.230 nan 0.000 0.432 401 L N -0.387 120.717 121.223 -0.199 0.000 2.370 401 L HA 0.368 4.712 4.340 0.007 0.000 0.266 401 L C -0.646 176.146 176.870 -0.131 0.000 1.002 401 L CA -1.224 53.527 54.840 -0.148 0.000 0.818 401 L CB 1.498 43.482 42.059 -0.126 0.000 1.325 401 L HN -0.150 nan 8.230 nan 0.000 0.418 402 D N 2.067 122.405 120.400 -0.102 0.000 2.472 402 D HA 0.193 4.836 4.640 0.007 0.000 0.237 402 D C -0.467 175.893 176.300 0.100 0.000 1.141 402 D CA 0.616 54.600 54.000 -0.026 0.000 0.875 402 D CB 0.655 41.362 40.800 -0.154 0.000 1.192 402 D HN 0.659 nan 8.370 nan 0.000 0.450 403 N N -0.646 118.174 118.700 0.199 0.000 3.364 403 N HA 0.251 4.995 4.740 0.007 0.000 0.294 403 N C -1.414 174.203 175.510 0.178 0.000 1.562 403 N CA -0.921 52.273 53.050 0.240 0.000 0.862 403 N CB 0.222 38.732 38.487 0.039 0.000 1.691 403 N HN 0.222 nan 8.380 nan 0.000 0.572 404 F N 0.879 120.720 119.950 -0.182 0.000 2.462 404 F HA 0.308 4.873 4.527 0.063 0.000 0.360 404 F C 0.594 175.995 175.800 -0.664 0.000 1.134 404 F CA -0.310 57.275 58.000 -0.692 0.000 1.148 404 F CB 0.544 39.120 39.000 -0.708 0.000 1.147 404 F HN 0.626 nan 8.300 nan 0.000 0.550 405 E N 7.543 127.220 120.200 -0.871 0.000 2.232 405 E HA 0.189 4.543 4.350 0.007 0.000 0.296 405 E C -0.322 175.861 176.600 -0.695 0.000 1.372 405 E CA -0.192 55.837 56.400 -0.620 0.000 1.527 405 E CB -0.534 29.067 29.700 -0.165 0.000 1.424 405 E HN 0.742 nan 8.360 nan 0.000 0.485 406 W N 0.741 121.474 121.300 -0.944 0.000 1.922 406 W HA -0.465 4.183 4.660 -0.019 0.000 0.275 406 W C 1.731 178.022 176.519 -0.379 0.000 1.129 406 W CA 0.661 57.583 57.345 -0.705 0.000 1.077 406 W CB -1.630 27.611 29.460 -0.364 0.000 0.883 406 W HN 0.306 nan 8.180 nan 0.000 0.546 407 A N 0.161 123.249 122.820 0.447 0.000 2.172 407 A HA -0.114 4.210 4.320 0.007 0.000 0.216 407 A C 1.554 179.216 177.584 0.131 0.000 1.154 407 A CA 1.873 54.153 52.037 0.405 0.000 0.701 407 A CB -0.553 18.773 19.000 0.545 0.000 0.789 407 A HN 0.469 nan 8.150 nan 0.000 0.465 408 E N -0.636 119.563 120.200 -0.003 0.000 2.478 408 E HA 0.214 4.568 4.350 0.007 0.000 0.194 408 E C 1.470 177.943 176.600 -0.213 0.000 1.045 408 E CA 0.542 56.899 56.400 -0.073 0.000 0.868 408 E CB -0.261 29.401 29.700 -0.064 0.000 0.885 408 E HN 0.624 nan 8.360 nan 0.000 0.505 409 G N 1.459 109.971 108.800 -0.479 0.000 2.574 409 G HA2 -0.355 3.609 3.960 0.007 0.000 0.282 409 G HA3 -0.355 3.609 3.960 0.007 0.000 0.282 409 G C 0.343 174.845 174.900 -0.663 0.000 1.257 409 G CA 0.475 45.165 45.100 -0.685 0.000 0.956 409 G HN 0.316 nan 8.290 nan 0.000 0.560 410 Y N 1.790 122.005 120.300 -0.142 0.000 2.529 410 Y HA 0.247 4.821 4.550 0.040 0.000 0.290 410 Y C 2.935 178.802 175.900 -0.055 0.000 1.177 410 Y CA 1.194 59.211 58.100 -0.139 0.000 1.305 410 Y CB -0.017 38.251 38.460 -0.320 0.000 1.047 410 Y HN 0.601 nan 8.280 nan 0.000 0.522 411 S N -0.951 114.756 115.700 0.011 0.000 2.515 411 S HA -0.007 4.467 4.470 0.007 0.000 0.231 411 S C 0.493 175.074 174.600 -0.030 0.000 0.987 411 S CA 0.329 58.533 58.200 0.008 0.000 0.936 411 S CB -0.063 63.127 63.200 -0.018 0.000 0.766 411 S HN -0.017 nan 8.310 nan 0.000 0.528 412 K N 1.736 122.106 120.400 -0.050 0.000 2.413 412 K HA 0.430 4.754 4.320 0.007 0.000 0.257 412 K C -0.985 175.591 176.600 -0.040 0.000 0.946 412 K CA -0.194 56.029 56.287 -0.107 0.000 0.823 412 K CB 1.756 34.171 32.500 -0.141 0.000 1.109 412 K HN 0.219 nan 8.250 nan 0.000 0.427 413 R N 2.549 122.972 120.500 -0.129 0.000 2.288 413 R HA 0.339 4.683 4.340 0.007 0.000 0.326 413 R C 0.104 176.312 176.300 -0.154 0.000 0.959 413 R CA -0.241 55.826 56.100 -0.056 0.000 0.834 413 R CB 0.477 30.749 30.300 -0.048 0.000 1.157 413 R HN 0.507 nan 8.270 nan 0.000 0.470 414 F N 0.311 120.249 119.950 -0.021 0.000 2.678 414 F HA 0.226 4.746 4.527 -0.011 0.000 0.305 414 F C 1.671 177.448 175.800 -0.038 0.000 1.090 414 F CA -0.322 57.685 58.000 0.011 0.000 1.272 414 F CB 0.834 39.938 39.000 0.175 0.000 1.060 414 F HN 0.595 nan 8.300 nan 0.000 0.576 415 G N 0.984 109.831 108.800 0.078 0.000 2.594 415 G HA2 0.247 4.211 3.960 0.007 0.000 0.243 415 G HA3 0.247 4.211 3.960 0.007 0.000 0.243 415 G C 0.979 175.892 174.900 0.021 0.000 1.229 415 G CA -0.335 44.758 45.100 -0.011 0.000 0.843 415 G HN 0.432 nan 8.290 nan 0.000 0.578 416 I N -1.592 118.975 120.570 -0.005 0.000 3.793 416 I HA 0.316 4.490 4.170 0.007 0.000 0.315 416 I C -0.300 175.798 176.117 -0.032 0.000 1.275 416 I CA -0.138 61.168 61.300 0.010 0.000 1.214 416 I CB 0.190 38.207 38.000 0.029 0.000 1.018 416 I HN 0.013 nan 8.210 nan 0.000 0.439 417 V N 1.249 121.137 119.914 -0.044 0.000 2.487 417 V HA 0.300 4.423 4.120 0.007 0.000 0.298 417 V C -0.897 175.182 176.094 -0.025 0.000 1.028 417 V CA -0.705 61.564 62.300 -0.053 0.000 0.860 417 V CB 1.489 33.265 31.823 -0.079 0.000 0.991 417 V HN 0.189 nan 8.190 nan 0.000 0.427 418 Y N 4.735 124.960 120.300 -0.125 0.000 2.319 418 Y HA 0.533 5.090 4.550 0.012 0.000 0.328 418 Y C -0.130 175.656 175.900 -0.190 0.000 1.133 418 Y CA -0.004 58.013 58.100 -0.139 0.000 1.265 418 Y CB 1.311 39.697 38.460 -0.124 0.000 1.218 418 Y HN 0.409 nan 8.280 nan 0.000 0.508 419 V N 6.403 125.911 119.914 -0.676 0.000 2.409 419 V HA 0.146 4.270 4.120 0.007 0.000 0.291 419 V C -0.627 174.925 176.094 -0.905 0.000 1.020 419 V CA -1.076 60.836 62.300 -0.646 0.000 0.848 419 V CB 1.439 32.840 31.823 -0.703 0.000 0.990 419 V HN 0.701 nan 8.190 nan 0.000 0.430 420 D N 3.500 123.687 120.400 -0.355 0.000 2.352 420 D HA 0.154 4.798 4.640 0.007 0.000 0.245 420 D C 0.428 176.573 176.300 -0.258 0.000 1.224 420 D CA -0.052 53.835 54.000 -0.188 0.000 0.879 420 D CB 0.885 41.709 40.800 0.040 0.000 1.057 420 D HN 0.505 nan 8.370 nan 0.000 0.491 421 Y N 1.484 121.714 120.300 -0.117 0.000 2.509 421 Y HA -0.155 4.407 4.550 0.021 0.000 0.293 421 Y C 2.621 178.457 175.900 -0.106 0.000 1.133 421 Y CA 0.870 58.876 58.100 -0.156 0.000 1.283 421 Y CB -0.304 38.001 38.460 -0.258 0.000 1.001 421 Y HN 0.421 nan 8.280 nan 0.000 0.555 422 S N -1.382 114.353 115.700 0.058 0.000 2.428 422 S HA -0.132 4.342 4.470 0.007 0.000 0.230 422 S C 1.756 176.363 174.600 0.012 0.000 1.014 422 S CA 1.421 59.640 58.200 0.031 0.000 0.957 422 S CB -0.800 62.417 63.200 0.029 0.000 0.784 422 S HN 0.523 nan 8.310 nan 0.000 0.499 423 T N -3.479 111.075 114.554 0.000 0.000 2.975 423 T HA 0.264 4.618 4.350 0.007 0.000 0.257 423 T C 0.547 175.235 174.700 -0.020 0.000 1.003 423 T CA 0.138 62.233 62.100 -0.009 0.000 0.932 423 T CB 0.024 68.886 68.868 -0.011 0.000 1.087 423 T HN 0.160 nan 8.240 nan 0.000 0.512 424 Q N 0.165 119.945 119.800 -0.033 0.000 2.406 424 Q HA -0.176 4.168 4.340 0.007 0.000 0.236 424 Q C 0.066 176.028 176.000 -0.063 0.000 0.799 424 Q CA 0.950 56.722 55.803 -0.051 0.000 1.286 424 Q CB -1.765 26.961 28.738 -0.019 0.000 1.615 424 Q HN 0.754 nan 8.270 nan 0.000 0.621 425 K N 1.367 121.736 120.400 -0.051 0.000 2.451 425 K HA 0.145 4.469 4.320 0.007 0.000 0.280 425 K C -0.112 176.462 176.600 -0.042 0.000 1.020 425 K CA 0.155 56.419 56.287 -0.038 0.000 1.008 425 K CB 0.487 32.976 32.500 -0.017 0.000 0.917 425 K HN -0.081 nan 8.250 nan 0.000 0.478 426 R N 3.710 124.187 120.500 -0.039 0.000 2.312 426 R HA 0.410 4.754 4.340 0.007 0.000 0.311 426 R C -0.646 175.648 176.300 -0.010 0.000 1.004 426 R CA -0.247 55.832 56.100 -0.035 0.000 0.902 426 R CB 0.803 31.072 30.300 -0.052 0.000 1.073 426 R HN 0.519 nan 8.270 nan 0.000 0.457 427 I N 2.926 123.509 120.570 0.021 0.000 2.448 427 I HA 0.220 4.394 4.170 0.007 0.000 0.281 427 I C -0.487 175.603 176.117 -0.046 0.000 1.027 427 I CA -1.090 60.206 61.300 -0.006 0.000 1.111 427 I CB 1.909 39.890 38.000 -0.032 0.000 1.236 427 I HN 0.195 nan 8.210 nan 0.000 0.452 428 V N 7.014 126.856 119.914 -0.120 0.000 2.557 428 V HA -0.018 4.106 4.120 0.007 0.000 0.301 428 V C 0.765 176.672 176.094 -0.313 0.000 1.026 428 V CA 0.059 62.178 62.300 -0.302 0.000 1.137 428 V CB -0.239 31.219 31.823 -0.609 0.000 0.917 428 V HN 0.661 nan 8.190 nan 0.000 0.484 429 K N 3.433 123.705 120.400 -0.212 0.000 2.120 429 K HA 0.195 4.519 4.320 0.007 0.000 0.245 429 K C 0.608 177.158 176.600 -0.084 0.000 1.024 429 K CA -0.724 55.498 56.287 -0.109 0.000 0.906 429 K CB 0.491 32.980 32.500 -0.019 0.000 1.051 429 K HN 0.493 nan 8.250 nan 0.000 0.491 430 D N 0.573 121.010 120.400 0.060 0.000 2.149 430 D HA -0.171 4.473 4.640 0.007 0.000 0.198 430 D C 1.940 178.378 176.300 0.231 0.000 0.990 430 D CA 1.787 55.919 54.000 0.219 0.000 0.839 430 D CB -0.301 40.617 40.800 0.196 0.000 0.948 430 D HN 0.570 nan 8.370 nan 0.000 0.460 431 S N -0.295 115.491 115.700 0.143 0.000 2.383 431 S HA -0.128 4.346 4.470 0.007 0.000 0.229 431 S C 2.249 177.036 174.600 0.310 0.000 1.030 431 S CA 1.388 59.711 58.200 0.204 0.000 1.002 431 S CB -1.006 62.265 63.200 0.118 0.000 0.829 431 S HN 0.284 nan 8.310 nan 0.000 0.467 432 G N 0.093 108.968 108.800 0.126 0.000 2.402 432 G HA2 -0.079 3.885 3.960 0.007 0.000 0.216 432 G HA3 -0.079 3.885 3.960 0.007 0.000 0.216 432 G C 1.210 176.180 174.900 0.117 0.000 1.162 432 G CA 0.756 45.902 45.100 0.076 0.000 0.777 432 G HN 0.529 nan 8.290 nan 0.000 0.539 433 Y N -0.710 119.698 120.300 0.180 0.000 2.145 433 Y HA -0.067 4.488 4.550 0.009 0.000 0.286 433 Y C 2.475 178.466 175.900 0.151 0.000 1.145 433 Y CA 0.538 58.715 58.100 0.129 0.000 1.148 433 Y CB -0.908 37.616 38.460 0.106 0.000 0.981 433 Y HN 0.402 nan 8.280 nan 0.000 0.507 434 W N -0.553 120.874 121.300 0.213 0.000 2.338 434 W HA -0.341 4.323 4.660 0.007 0.000 0.304 434 W C 2.362 178.943 176.519 0.103 0.000 1.212 434 W CA 2.183 59.607 57.345 0.131 0.000 1.264 434 W CB -0.940 28.599 29.460 0.131 0.000 1.142 434 W HN 0.172 nan 8.180 nan 0.000 0.512 435 Y N 1.801 122.206 120.300 0.174 0.000 2.242 435 Y HA -0.222 4.334 4.550 0.010 0.000 0.291 435 Y C 2.931 178.665 175.900 -0.276 0.000 1.137 435 Y CA 2.313 60.351 58.100 -0.104 0.000 1.181 435 Y CB -1.061 37.512 38.460 0.188 0.000 0.989 435 Y HN 0.078 nan 8.280 nan 0.000 0.527 436 S N -0.396 115.222 115.700 -0.138 0.000 2.383 436 S HA -0.284 4.190 4.470 0.007 0.000 0.229 436 S C 2.044 176.435 174.600 -0.348 0.000 1.030 436 S CA 1.608 59.674 58.200 -0.224 0.000 1.002 436 S CB -1.019 62.165 63.200 -0.027 0.000 0.829 436 S HN 0.716 nan 8.310 nan 0.000 0.467 437 N N 0.848 119.334 118.700 -0.356 0.000 2.216 437 N HA -0.078 4.666 4.740 0.007 0.000 0.183 437 N C 1.717 176.889 175.510 -0.562 0.000 1.017 437 N CA 1.375 54.194 53.050 -0.384 0.000 0.861 437 N CB -0.159 38.135 38.487 -0.322 0.000 0.986 437 N HN 0.373 nan 8.380 nan 0.000 0.428 438 V N 1.239 120.653 119.914 -0.834 0.000 2.287 438 V HA -0.212 3.912 4.120 0.007 0.000 0.248 438 V C 2.526 177.942 176.094 -1.130 0.000 1.053 438 V CA 1.326 63.017 62.300 -1.015 0.000 1.027 438 V CB -0.528 30.526 31.823 -1.282 0.000 0.646 438 V HN 0.139 nan 8.190 nan 0.000 0.447 439 V N 0.024 119.213 119.914 -1.208 0.000 2.255 439 V HA -0.301 3.823 4.120 0.007 0.000 0.247 439 V C 2.670 178.427 176.094 -0.561 0.000 1.051 439 V CA 2.463 64.095 62.300 -1.113 0.000 1.018 439 V CB -0.927 30.422 31.823 -0.790 0.000 0.641 439 V HN 0.582 nan 8.190 nan 0.000 0.445 440 K N 0.508 120.665 120.400 -0.404 0.000 2.074 440 K HA -0.229 4.095 4.320 0.007 0.000 0.209 440 K C 1.754 178.236 176.600 -0.196 0.000 1.048 440 K CA 2.161 58.308 56.287 -0.233 0.000 0.926 440 K CB -0.888 31.494 32.500 -0.196 0.000 0.713 440 K HN 0.696 nan 8.250 nan 0.000 0.444 441 N N 0.923 119.465 118.700 -0.263 0.000 2.515 441 N HA -0.000 4.744 4.740 0.007 0.000 0.185 441 N C 0.495 175.931 175.510 -0.123 0.000 1.109 441 N CA 0.863 53.800 53.050 -0.188 0.000 0.903 441 N CB -0.610 37.744 38.487 -0.222 0.000 0.969 441 N HN 0.556 nan 8.380 nan 0.000 0.450 442 N N -0.125 118.487 118.700 -0.148 0.000 2.721 442 N HA -0.184 4.560 4.740 0.007 0.000 0.249 442 N C 0.032 175.644 175.510 0.169 0.000 1.072 442 N CA 1.158 54.276 53.050 0.113 0.000 0.710 442 N CB -1.055 37.584 38.487 0.252 0.000 0.993 442 N HN 0.534 nan 8.380 nan 0.000 0.547 443 G N -2.289 106.427 108.800 -0.140 0.000 2.345 443 G HA2 0.284 4.248 3.960 0.007 0.000 0.285 443 G HA3 0.284 4.248 3.960 0.007 0.000 0.285 443 G C -1.382 173.403 174.900 -0.192 0.000 1.297 443 G CA -0.518 44.586 45.100 0.006 0.000 0.875 443 G HN 0.226 nan 8.290 nan 0.000 0.506 444 L N 0.873 122.042 121.223 -0.089 0.000 2.360 444 L HA 0.509 4.853 4.340 0.007 0.000 0.271 444 L C 1.094 177.883 176.870 -0.134 0.000 1.057 444 L CA -0.560 54.205 54.840 -0.125 0.000 0.803 444 L CB 1.132 43.171 42.059 -0.032 0.000 1.207 444 L HN 0.862 nan 8.230 nan 0.000 0.445 445 E N 0.000 120.142 120.200 -0.096 0.000 2.725 445 E HA 0.000 4.354 4.350 0.007 0.000 0.291 445 E CA 0.000 56.354 56.400 -0.076 0.000 0.976 445 E CB 0.000 29.674 29.700 -0.044 0.000 0.812 445 E HN 0.000 nan 8.360 nan 0.000 0.440