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 2j7d_1_B DATA FIRST_RESID 3 DATA SEQUENCE VKKFPEGFLW GVATASYQIE GSPLADGAGM SIWHTFSHTP GNVKNGDTGD DATA SEQUENCE VACDHYNRWK EDIEIIEKLG VKAYRFSISW PRILPEGTGR VNQKGLDFYN DATA SEQUENCE RIIDTLLEKG ITPFVTIYHW DLPFALQLKG GWANREIADW FAEYSRVLFE DATA SEQUENCE NFGDRVKNWI TLNEPWVVAI VGHLYGVHAP GMRDIYVAFR AVHNLLRAHA DATA SEQUENCE RAVKVFRETV KDGKIGIVFN NGYFEPASEK EEDIRAVRFM HQFNNYPLFL DATA SEQUENCE NPIYRGDYPE LVLEFAREYL PENYKDDMSE IQEKIDFVGL NYYSGHLVKF DATA SEQUENCE DPDAXAKVSF VERDLPKTAM GWEIVPEGIY WILKKVKEEY NPPEVYITEN DATA SEQUENCE GAAFDDVVSE DGRVHDQNRI DYLKAHIGQA WKAIQEGVPL KGYFVWSLLD DATA SEQUENCE NFEWAEGYSK RFGIVYVDYS TQKRIVKDSG YWYSNVVKNN 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 0.000 175.847 176.094 -0.412 0.000 1.182 3 V CA 0.000 62.164 62.300 -0.227 0.000 1.235 3 V CB 0.000 31.738 31.823 -0.142 0.000 1.184 4 K N 3.157 123.235 120.400 -0.536 0.000 2.616 4 K HA 0.579 4.879 4.320 -0.033 0.000 0.241 4 K C -0.859 175.445 176.600 -0.495 0.000 0.961 4 K CA -0.662 54.957 56.287 -1.112 0.000 0.942 4 K CB 2.140 33.608 32.500 -1.719 0.000 1.153 4 K HN 0.693 nan 8.250 nan 0.000 0.452 5 K N 2.139 122.508 120.400 -0.053 0.000 2.123 5 K HA 0.418 4.718 4.320 -0.033 0.000 0.259 5 K C -0.569 176.244 176.600 0.355 0.000 0.960 5 K CA -0.659 55.758 56.287 0.217 0.000 0.872 5 K CB 0.917 33.510 32.500 0.155 0.000 1.079 5 K HN 0.205 nan 8.250 nan 0.000 0.440 6 F N 1.757 121.809 119.950 0.170 0.000 2.408 6 F HA 0.329 4.832 4.527 -0.040 0.000 0.325 6 F C -1.574 174.243 175.800 0.028 0.000 1.082 6 F CA -2.127 55.870 58.000 -0.005 0.000 1.032 6 F CB 0.244 39.002 39.000 -0.404 0.000 1.259 6 F HN 0.356 nan 8.300 nan 0.000 0.503 7 P HA 0.075 nan 4.420 nan 0.000 0.271 7 P C -0.635 176.786 177.300 0.202 0.000 1.212 7 P CA 0.152 63.342 63.100 0.149 0.000 0.788 7 P CB 0.143 31.935 31.700 0.153 0.000 0.865 8 E N 0.710 120.994 120.200 0.141 0.000 2.366 8 E HA 0.401 4.731 4.350 -0.033 0.000 0.266 8 E C 1.289 177.972 176.600 0.138 0.000 1.015 8 E CA 0.004 56.484 56.400 0.133 0.000 0.906 8 E CB -0.868 nan 29.700 nan 0.000 0.979 8 E HN 0.893 nan 8.360 nan 0.000 0.443 9 G N 1.619 110.509 108.800 0.150 0.000 2.176 9 G HA2 -0.216 3.724 3.960 -0.033 0.000 0.253 9 G HA3 -0.216 3.724 3.960 -0.033 0.000 0.253 9 G C 0.258 175.222 174.900 0.106 0.000 0.979 9 G CA 0.012 45.183 45.100 0.119 0.000 0.641 9 G HN 1.157 nan 8.290 nan 0.000 0.530 10 F N 0.649 120.591 119.950 -0.014 0.000 2.623 10 F HA 0.407 4.916 4.527 -0.030 0.000 0.383 10 F C 0.722 176.355 175.800 -0.277 0.000 1.077 10 F CA -0.271 57.632 58.000 -0.162 0.000 1.268 10 F CB 0.421 39.304 39.000 -0.195 0.000 1.053 10 F HN 0.113 nan 8.300 nan 0.000 0.571 11 L N 7.763 128.494 121.223 -0.820 0.000 2.265 11 L HA 0.272 4.592 4.340 -0.033 0.000 0.288 11 L C -1.471 174.956 176.870 -0.739 0.000 1.058 11 L CA -0.189 54.322 54.840 -0.549 0.000 0.809 11 L CB 0.240 42.097 42.059 -0.336 0.000 1.179 11 L HN 0.560 nan 8.230 nan 0.000 0.429 12 W N 4.555 125.707 121.300 -0.247 0.000 2.349 12 W HA 0.689 5.333 4.660 -0.026 0.000 0.309 12 W C 0.523 176.884 176.519 -0.263 0.000 1.083 12 W CA -0.459 56.788 57.345 -0.163 0.000 1.224 12 W CB 1.868 31.236 29.460 -0.153 0.000 1.256 12 W HN 0.697 nan 8.180 nan 0.000 0.461 13 G N 1.143 109.862 108.800 -0.135 0.000 2.658 13 G HA2 0.726 4.666 3.960 -0.033 0.000 0.292 13 G HA3 0.726 4.666 3.960 -0.033 0.000 0.292 13 G C -1.280 173.750 174.900 0.217 0.000 1.320 13 G CA -0.931 43.966 45.100 -0.339 0.000 0.933 13 G HN 0.580 nan 8.290 nan 0.000 0.476 14 V N -2.703 117.437 119.914 0.377 0.000 2.864 14 V HA 0.959 5.060 4.120 -0.033 0.000 0.314 14 V C 0.011 176.403 176.094 0.498 0.000 1.073 14 V CA -0.912 61.610 62.300 0.369 0.000 0.956 14 V CB 1.351 33.309 31.823 0.225 0.000 1.023 14 V HN 1.611 nan 8.190 nan 0.000 0.435 15 A N 2.430 125.418 122.820 0.280 0.000 2.365 15 A HA 1.001 5.302 4.320 -0.033 0.000 0.318 15 A C 0.010 177.468 177.584 -0.211 0.000 1.091 15 A CA 0.022 52.163 52.037 0.174 0.000 0.763 15 A CB 1.731 20.944 19.000 0.355 0.000 1.248 15 A HN 1.714 nan 8.150 nan 0.000 0.442 16 T N -1.607 112.863 114.554 -0.140 0.000 2.716 16 T HA 0.904 5.234 4.350 -0.033 0.000 0.286 16 T C -0.351 174.310 174.700 -0.064 0.000 1.052 16 T CA -0.221 61.671 62.100 -0.347 0.000 1.024 16 T CB 1.623 70.412 68.868 -0.130 0.000 1.349 16 T HN 2.084 nan 8.240 nan 0.000 0.525 17 A N 0.435 123.200 122.820 -0.092 0.000 2.475 17 A HA 0.718 5.018 4.320 -0.033 0.000 0.301 17 A C 1.185 178.748 177.584 -0.033 0.000 1.059 17 A CA -0.126 51.796 52.037 -0.191 0.000 0.710 17 A CB 1.373 19.938 19.000 -0.725 0.000 1.288 17 A HN 1.459 nan 8.150 nan 0.000 0.408 18 S N 1.305 117.069 115.700 0.107 0.000 2.389 18 S HA -0.332 4.118 4.470 -0.033 0.000 0.229 18 S C 1.688 176.395 174.600 0.178 0.000 1.048 18 S CA 2.311 60.657 58.200 0.243 0.000 1.117 18 S CB -1.001 62.426 63.200 0.378 0.000 1.020 18 S HN 1.056 nan 8.310 nan 0.000 0.430 19 Y N 2.715 123.065 120.300 0.082 0.000 2.333 19 Y HA -0.048 4.482 4.550 -0.033 0.000 0.290 19 Y C 2.685 178.501 175.900 -0.140 0.000 1.144 19 Y CA 1.710 59.823 58.100 0.023 0.000 1.228 19 Y CB -0.433 38.107 38.460 0.133 0.000 0.985 19 Y HN 0.414 nan 8.280 nan 0.000 0.542 20 Q N -0.740 118.937 119.800 -0.205 0.000 2.297 20 Q HA -0.060 4.260 4.340 -0.033 0.000 0.204 20 Q C 1.533 177.461 176.000 -0.120 0.000 0.962 20 Q CA 1.709 57.347 55.803 -0.275 0.000 0.879 20 Q CB 0.043 28.566 28.738 -0.358 0.000 0.947 20 Q HN 0.721 nan 8.270 nan 0.000 0.462 21 I N -4.212 116.308 120.570 -0.083 0.000 4.338 21 I HA 0.113 4.263 4.170 -0.033 0.000 0.315 21 I C 1.533 177.699 176.117 0.083 0.000 1.262 21 I CA 0.201 61.502 61.300 0.002 0.000 1.298 21 I CB 0.079 38.041 38.000 -0.063 0.000 1.257 21 I HN -0.177 nan 8.210 nan 0.000 0.444 22 E N 2.409 122.653 120.200 0.073 0.000 2.072 22 E HA 0.231 4.562 4.350 -0.033 0.000 0.190 22 E C 1.463 178.112 176.600 0.081 0.000 0.982 22 E CA 0.798 57.309 56.400 0.184 0.000 0.803 22 E CB -0.372 29.446 29.700 0.197 0.000 0.755 22 E HN 0.584 nan 8.360 nan 0.000 0.453 23 G N 0.886 109.638 108.800 -0.081 0.000 2.749 23 G HA2 -0.338 3.602 3.960 -0.033 0.000 0.242 23 G HA3 -0.338 3.602 3.960 -0.033 0.000 0.242 23 G C 0.093 174.892 174.900 -0.168 0.000 1.364 23 G CA -0.130 44.894 45.100 -0.126 0.000 0.888 23 G HN 0.333 nan 8.290 nan 0.000 0.566 24 S N -0.460 115.137 115.700 -0.172 0.000 3.524 24 S HA -0.161 4.289 4.470 -0.033 0.000 0.377 24 S C -0.450 173.922 174.600 -0.380 0.000 0.949 24 S CA 1.330 59.351 58.200 -0.299 0.000 1.264 24 S CB -0.798 62.144 63.200 -0.430 0.000 0.918 24 S HN 1.009 nan 8.310 nan 0.000 0.517 25 P HA -0.012 nan 4.420 nan 0.000 0.221 25 P C 0.936 178.129 177.300 -0.178 0.000 1.150 25 P CA 0.878 63.914 63.100 -0.107 0.000 0.800 25 P CB 0.075 31.831 31.700 0.093 0.000 0.787 26 L N -1.608 119.488 121.223 -0.212 0.000 2.693 26 L HA 0.325 4.646 4.340 -0.033 0.000 0.235 26 L C 1.177 177.942 176.870 -0.175 0.000 1.127 26 L CA -0.521 54.199 54.840 -0.200 0.000 0.914 26 L CB -0.189 41.745 42.059 -0.210 0.000 1.193 26 L HN -0.173 nan 8.230 nan 0.000 0.502 27 A N 0.018 122.686 122.820 -0.254 0.000 2.445 27 A HA 0.176 4.477 4.320 -0.033 0.000 0.242 27 A C 0.443 177.950 177.584 -0.129 0.000 1.075 27 A CA -0.029 51.879 52.037 -0.215 0.000 0.777 27 A CB 0.039 18.820 19.000 -0.364 0.000 1.013 27 A HN 0.491 nan 8.150 nan 0.000 0.493 28 D N 0.524 120.909 120.400 -0.025 0.000 2.800 28 D HA -0.186 4.434 4.640 -0.033 0.000 0.232 28 D C 0.941 177.262 176.300 0.035 0.000 1.137 28 D CA 2.281 56.306 54.000 0.041 0.000 0.718 28 D CB -1.492 39.384 40.800 0.126 0.000 1.084 28 D HN 1.978 nan 8.370 nan 0.000 0.432 29 G N -1.343 107.460 108.800 0.006 0.000 2.176 29 G HA2 -0.122 3.818 3.960 -0.033 0.000 0.253 29 G HA3 -0.122 3.818 3.960 -0.033 0.000 0.253 29 G C 0.524 175.430 174.900 0.011 0.000 0.979 29 G CA 0.630 45.738 45.100 0.013 0.000 0.641 29 G HN 1.262 nan 8.290 nan 0.000 0.530 30 A N 0.418 123.234 122.820 -0.006 0.000 2.462 30 A HA 0.646 4.947 4.320 -0.033 0.000 0.243 30 A C 1.208 178.775 177.584 -0.028 0.000 1.076 30 A CA 1.026 53.064 52.037 0.002 0.000 0.773 30 A CB 0.377 19.363 19.000 -0.023 0.000 1.010 30 A HN 1.782 nan 8.150 nan 0.000 0.493 31 G N 1.231 110.028 108.800 -0.004 0.000 2.507 31 G HA2 0.477 4.417 3.960 -0.033 0.000 0.271 31 G HA3 0.477 4.417 3.960 -0.033 0.000 0.271 31 G C 0.247 175.116 174.900 -0.051 0.000 1.189 31 G CA -0.831 44.252 45.100 -0.029 0.000 0.859 31 G HN 0.763 nan 8.290 nan 0.000 0.542 32 M N 0.998 120.545 119.600 -0.088 0.000 2.252 32 M HA 0.156 4.616 4.480 -0.033 0.000 0.333 32 M C 1.041 177.368 176.300 0.044 0.000 1.111 32 M CA 0.112 55.335 55.300 -0.129 0.000 1.140 32 M CB 0.781 33.259 32.600 -0.203 0.000 1.538 32 M HN 0.640 nan 8.290 nan 0.000 0.448 33 S N 2.272 118.038 115.700 0.110 0.000 2.722 33 S HA 0.442 4.892 4.470 -0.033 0.000 0.292 33 S C 0.927 175.660 174.600 0.222 0.000 1.135 33 S CA -1.007 57.306 58.200 0.188 0.000 1.003 33 S CB 0.794 64.135 63.200 0.234 0.000 1.067 33 S HN 0.800 nan 8.310 nan 0.000 0.546 34 I N -2.774 117.927 120.570 0.218 0.000 2.567 34 I HA 0.061 4.212 4.170 -0.033 0.000 0.257 34 I C 1.474 177.604 176.117 0.020 0.000 1.184 34 I CA 0.849 62.242 61.300 0.156 0.000 1.451 34 I CB -0.329 37.705 38.000 0.056 0.000 1.089 34 I HN 0.635 nan 8.210 nan 0.000 0.441 35 W N 0.847 122.143 121.300 -0.007 0.000 2.576 35 W HA -0.007 4.634 4.660 -0.032 0.000 0.270 35 W C 2.629 179.086 176.519 -0.104 0.000 1.255 35 W CA 1.242 58.494 57.345 -0.155 0.000 1.314 35 W CB -0.283 28.848 29.460 -0.549 0.000 1.101 35 W HN 0.268 nan 8.180 nan 0.000 0.595 36 H N 0.111 119.230 119.070 0.082 0.000 2.267 36 H HA -0.213 4.323 4.556 -0.033 0.000 0.297 36 H C 2.427 177.893 175.328 0.230 0.000 1.080 36 H CA 3.288 59.495 56.048 0.266 0.000 1.278 36 H CB -0.434 29.419 29.762 0.151 0.000 1.365 36 H HN -0.015 nan 8.280 nan 0.000 0.489 37 T N -2.109 112.512 114.554 0.112 0.000 2.867 37 T HA -0.185 4.145 4.350 -0.033 0.000 0.268 37 T C 2.008 176.741 174.700 0.054 0.000 1.057 37 T CA 1.203 63.282 62.100 -0.034 0.000 1.136 37 T CB -0.794 67.946 68.868 -0.214 0.000 0.874 37 T HN 0.335 nan 8.240 nan 0.000 0.466 38 F N 3.156 123.060 119.950 -0.076 0.000 2.128 38 F HA -0.012 4.495 4.527 -0.033 0.000 0.295 38 F C 2.677 178.454 175.800 -0.037 0.000 1.100 38 F CA 1.535 59.450 58.000 -0.142 0.000 1.260 38 F CB -0.439 38.309 39.000 -0.421 0.000 1.009 38 F HN 0.318 nan 8.300 nan 0.000 0.476 39 S N -1.389 114.391 115.700 0.133 0.000 2.428 39 S HA -0.170 4.280 4.470 -0.033 0.000 0.230 39 S C 1.747 176.285 174.600 -0.103 0.000 1.014 39 S CA 0.993 59.260 58.200 0.112 0.000 0.957 39 S CB -1.039 62.396 63.200 0.391 0.000 0.784 39 S HN 0.545 nan 8.310 nan 0.000 0.499 40 H N 1.363 120.364 119.070 -0.116 0.000 2.553 40 H HA 0.192 4.729 4.556 -0.033 0.000 0.269 40 H C -0.192 175.051 175.328 -0.142 0.000 1.011 40 H CA 0.620 56.572 56.048 -0.160 0.000 1.150 40 H CB -0.083 29.514 29.762 -0.275 0.000 1.339 40 H HN 0.377 nan 8.280 nan 0.000 0.604 41 T N 3.385 117.884 114.554 -0.092 0.000 2.744 41 T HA 0.215 4.545 4.350 -0.033 0.000 0.291 41 T C -2.299 172.308 174.700 -0.154 0.000 0.957 41 T CA -1.416 60.608 62.100 -0.127 0.000 1.002 41 T CB 1.762 70.522 68.868 -0.181 0.000 0.919 41 T HN 0.080 nan 8.240 nan 0.000 0.468 42 P HA 0.286 nan 4.420 nan 0.000 0.268 42 P C 1.064 178.306 177.300 -0.097 0.000 1.204 42 P CA 0.636 63.686 63.100 -0.083 0.000 0.768 42 P CB 0.453 32.124 31.700 -0.049 0.000 0.842 43 G N 2.656 111.406 108.800 -0.083 0.000 2.195 43 G HA2 -0.271 3.670 3.960 -0.033 0.000 0.246 43 G HA3 -0.271 3.670 3.960 -0.033 0.000 0.246 43 G C 1.182 176.021 174.900 -0.101 0.000 0.984 43 G CA 0.077 45.135 45.100 -0.070 0.000 0.633 43 G HN 0.475 nan 8.290 nan 0.000 0.525 44 N N -0.317 118.260 118.700 -0.205 0.000 2.368 44 N HA 0.220 4.940 4.740 -0.033 0.000 0.176 44 N C 0.714 176.169 175.510 -0.091 0.000 1.021 44 N CA 1.360 54.208 53.050 -0.336 0.000 0.888 44 N CB 0.348 38.218 38.487 -1.028 0.000 0.995 44 N HN 0.426 nan 8.380 nan 0.000 0.437 45 V N 1.119 121.025 119.914 -0.014 0.000 2.680 45 V HA 0.244 4.344 4.120 -0.033 0.000 0.309 45 V C 0.223 176.365 176.094 0.081 0.000 1.052 45 V CA -1.182 61.194 62.300 0.127 0.000 0.908 45 V CB 2.622 34.607 31.823 0.271 0.000 1.001 45 V HN -0.062 nan 8.190 nan 0.000 0.431 46 K N 3.268 123.715 120.400 0.079 0.000 2.489 46 K HA 0.049 4.349 4.320 -0.033 0.000 0.278 46 K C 0.543 177.177 176.600 0.057 0.000 1.000 46 K CA 0.416 56.735 56.287 0.053 0.000 1.012 46 K CB 0.015 32.538 32.500 0.040 0.000 0.903 46 K HN 0.797 nan 8.250 nan 0.000 0.485 47 N N 1.342 120.069 118.700 0.045 0.000 2.713 47 N HA -0.206 4.514 4.740 -0.033 0.000 0.251 47 N C 0.529 176.066 175.510 0.044 0.000 1.117 47 N CA 1.302 54.379 53.050 0.045 0.000 0.770 47 N CB -1.652 36.870 38.487 0.059 0.000 1.137 47 N HN 1.023 nan 8.380 nan 0.000 0.566 48 G N -0.460 108.362 108.800 0.037 0.000 2.198 48 G HA2 -0.310 3.630 3.960 -0.033 0.000 0.260 48 G HA3 -0.310 3.630 3.960 -0.033 0.000 0.260 48 G C -0.295 174.626 174.900 0.035 0.000 1.025 48 G CA 0.529 45.638 45.100 0.015 0.000 0.769 48 G HN 0.539 nan 8.290 nan 0.000 0.507 49 D N 0.344 120.815 120.400 0.119 0.000 2.344 49 D HA 0.580 5.201 4.640 -0.033 0.000 0.244 49 D C 1.085 177.496 176.300 0.185 0.000 1.134 49 D CA 1.177 55.299 54.000 0.204 0.000 0.930 49 D CB 1.378 42.361 40.800 0.305 0.000 1.175 49 D HN 0.588 nan 8.370 nan 0.000 0.437 50 T N -3.403 111.169 114.554 0.030 0.000 2.812 50 T HA 0.582 4.912 4.350 -0.033 0.000 0.294 50 T C 0.584 174.946 174.700 -0.563 0.000 1.159 50 T CA -0.954 60.984 62.100 -0.269 0.000 1.008 50 T CB 1.486 70.145 68.868 -0.349 0.000 1.289 50 T HN 0.197 nan 8.240 nan 0.000 0.514 51 G N -0.134 108.207 108.800 -0.765 0.000 3.518 51 G HA2 0.237 4.178 3.960 -0.033 0.000 0.273 51 G HA3 0.237 4.178 3.960 -0.033 0.000 0.273 51 G C 0.421 175.047 174.900 -0.457 0.000 1.199 51 G CA -0.267 44.259 45.100 -0.956 0.000 0.899 51 G HN 0.721 nan 8.290 nan 0.000 0.533 52 D N 0.233 120.538 120.400 -0.159 0.000 2.149 52 D HA -0.112 4.508 4.640 -0.033 0.000 0.198 52 D C 2.374 178.628 176.300 -0.078 0.000 0.990 52 D CA 1.119 55.107 54.000 -0.020 0.000 0.839 52 D CB 0.390 41.223 40.800 0.054 0.000 0.948 52 D HN 0.306 nan 8.370 nan 0.000 0.460 53 V N -0.757 119.092 119.914 -0.108 0.000 2.948 53 V HA 0.366 4.466 4.120 -0.033 0.000 0.234 53 V C 1.485 177.521 176.094 -0.098 0.000 1.205 53 V CA 0.552 62.795 62.300 -0.095 0.000 1.234 53 V CB -0.360 31.399 31.823 -0.106 0.000 1.020 53 V HN 0.268 nan 8.190 nan 0.000 0.491 54 A N 0.352 123.094 122.820 -0.130 0.000 5.251 54 A HA -0.404 3.896 4.320 -0.033 0.000 0.334 54 A C 1.467 179.057 177.584 0.010 0.000 1.764 54 A CA 2.325 54.345 52.037 -0.028 0.000 0.708 54 A CB -2.009 17.003 19.000 0.020 0.000 1.420 54 A HN 0.732 nan 8.150 nan 0.000 0.394 55 C N -0.186 119.187 119.300 0.122 0.000 2.855 55 C HA 0.476 4.917 4.460 -0.033 0.000 0.279 55 C C 0.905 175.976 174.990 0.136 0.000 1.270 55 C CA 0.810 59.927 59.018 0.165 0.000 1.702 55 C CB -0.904 26.942 27.740 0.177 0.000 1.949 55 C HN 1.021 nan 8.230 nan 0.000 0.618 56 D N 0.696 121.164 120.400 0.112 0.000 2.737 56 D HA -0.278 4.342 4.640 -0.033 0.000 0.233 56 D C 0.647 177.064 176.300 0.195 0.000 1.155 56 D CA 0.979 55.054 54.000 0.125 0.000 0.667 56 D CB -1.549 39.295 40.800 0.074 0.000 1.060 56 D HN 0.772 nan 8.370 nan 0.000 0.427 57 H N -1.601 117.565 119.070 0.161 0.000 2.521 57 H HA -0.090 4.446 4.556 -0.033 0.000 0.286 57 H C 1.690 177.258 175.328 0.400 0.000 1.034 57 H CA 1.548 57.737 56.048 0.235 0.000 1.278 57 H CB -0.069 29.824 29.762 0.219 0.000 1.386 57 H HN 0.451 nan 8.280 nan 0.000 0.567 58 Y N 0.545 121.013 120.300 0.280 0.000 2.224 58 Y HA -0.202 4.328 4.550 -0.033 0.000 0.289 58 Y C 1.640 177.725 175.900 0.309 0.000 1.146 58 Y CA 1.799 59.971 58.100 0.121 0.000 1.182 58 Y CB -0.015 38.340 38.460 -0.174 0.000 0.983 58 Y HN 0.345 nan 8.280 nan 0.000 0.524 59 N N -0.478 118.383 118.700 0.268 0.000 2.432 59 N HA 0.046 4.767 4.740 -0.033 0.000 0.174 59 N C 0.842 176.362 175.510 0.016 0.000 1.037 59 N CA 0.634 53.778 53.050 0.157 0.000 0.892 59 N CB 0.006 38.560 38.487 0.112 0.000 1.049 59 N HN 0.322 nan 8.380 nan 0.000 0.442 60 R N 1.196 121.678 120.500 -0.031 0.000 2.609 60 R HA 0.138 4.459 4.340 -0.033 0.000 0.326 60 R C 1.419 177.494 176.300 -0.375 0.000 1.090 60 R CA -0.316 55.656 56.100 -0.213 0.000 1.072 60 R CB -0.139 30.097 30.300 -0.107 0.000 1.330 60 R HN 0.369 nan 8.270 nan 0.000 0.572 61 W N 0.652 121.678 121.300 -0.456 0.000 2.342 61 W HA -0.187 4.453 4.660 -0.033 0.000 0.297 61 W C 1.509 177.784 176.519 -0.407 0.000 1.213 61 W CA 1.478 58.372 57.345 -0.752 0.000 1.251 61 W CB -0.901 28.180 29.460 -0.631 0.000 1.136 61 W HN 0.084 nan 8.180 nan 0.000 0.526 62 K N 1.801 121.574 120.400 -1.045 0.000 2.025 62 K HA -0.230 4.070 4.320 -0.033 0.000 0.207 62 K C 1.930 178.278 176.600 -0.419 0.000 1.049 62 K CA 1.960 57.749 56.287 -0.830 0.000 0.933 62 K CB -1.392 30.415 32.500 -1.156 0.000 0.714 62 K HN 0.495 nan 8.250 nan 0.000 0.438 63 E N 0.653 120.621 120.200 -0.386 0.000 2.058 63 E HA -0.264 4.066 4.350 -0.033 0.000 0.194 63 E C 1.511 178.005 176.600 -0.176 0.000 0.997 63 E CA 1.664 57.922 56.400 -0.236 0.000 0.801 63 E CB -0.188 29.392 29.700 -0.200 0.000 0.746 63 E HN 0.567 nan 8.360 nan 0.000 0.450 64 D N 0.589 120.885 120.400 -0.175 0.000 2.123 64 D HA -0.166 4.454 4.640 -0.033 0.000 0.196 64 D C 2.105 178.319 176.300 -0.143 0.000 0.992 64 D CA 1.149 55.084 54.000 -0.109 0.000 0.833 64 D CB -0.282 40.516 40.800 -0.003 0.000 0.954 64 D HN 0.354 nan 8.370 nan 0.000 0.455 65 I N 0.946 121.427 120.570 -0.150 0.000 2.286 65 I HA -0.231 3.919 4.170 -0.033 0.000 0.248 65 I C 2.192 178.239 176.117 -0.117 0.000 1.115 65 I CA 1.102 62.312 61.300 -0.151 0.000 1.392 65 I CB -0.194 37.763 38.000 -0.071 0.000 1.065 65 I HN -0.019 nan 8.210 nan 0.000 0.418 66 E N 0.885 121.016 120.200 -0.116 0.000 2.106 66 E HA -0.182 4.148 4.350 -0.033 0.000 0.192 66 E C 2.276 178.832 176.600 -0.073 0.000 0.984 66 E CA 1.121 57.467 56.400 -0.091 0.000 0.806 66 E CB -0.045 29.592 29.700 -0.105 0.000 0.750 66 E HN 0.490 nan 8.360 nan 0.000 0.458 67 I N 0.949 121.470 120.570 -0.083 0.000 2.208 67 I HA -0.304 3.846 4.170 -0.033 0.000 0.245 67 I C 2.290 178.374 176.117 -0.054 0.000 1.097 67 I CA 1.172 62.432 61.300 -0.066 0.000 1.363 67 I CB -0.373 37.584 38.000 -0.073 0.000 1.051 67 I HN 0.128 nan 8.210 nan 0.000 0.413 68 I N 0.751 121.276 120.570 -0.075 0.000 2.179 68 I HA -0.306 3.844 4.170 -0.033 0.000 0.242 68 I C 2.664 178.770 176.117 -0.018 0.000 1.088 68 I CA 1.701 62.972 61.300 -0.048 0.000 1.357 68 I CB -0.518 37.421 38.000 -0.102 0.000 1.051 68 I HN 0.269 nan 8.210 nan 0.000 0.409 69 E N 1.632 121.814 120.200 -0.030 0.000 2.070 69 E HA -0.254 4.077 4.350 -0.033 0.000 0.197 69 E C 2.254 178.848 176.600 -0.010 0.000 1.004 69 E CA 2.104 58.495 56.400 -0.015 0.000 0.805 69 E CB 0.038 29.724 29.700 -0.022 0.000 0.744 69 E HN 0.129 nan 8.360 nan 0.000 0.451 70 K N -0.367 120.024 120.400 -0.014 0.000 2.280 70 K HA -0.008 4.292 4.320 -0.033 0.000 0.202 70 K C 1.881 178.489 176.600 0.012 0.000 1.047 70 K CA 1.289 57.576 56.287 -0.001 0.000 0.942 70 K CB -0.350 32.151 32.500 0.002 0.000 0.739 70 K HN 0.373 nan 8.250 nan 0.000 0.457 71 L N -1.184 120.043 121.223 0.007 0.000 2.607 71 L HA 0.338 4.659 4.340 -0.033 0.000 0.228 71 L C 1.698 178.558 176.870 -0.017 0.000 1.123 71 L CA 0.491 55.337 54.840 0.011 0.000 0.890 71 L CB 0.031 42.104 42.059 0.024 0.000 1.103 71 L HN 0.431 nan 8.230 nan 0.000 0.468 72 G N 0.432 109.225 108.800 -0.012 0.000 2.189 72 G HA2 -0.289 3.651 3.960 -0.033 0.000 0.267 72 G HA3 -0.289 3.651 3.960 -0.033 0.000 0.267 72 G C 0.482 175.372 174.900 -0.017 0.000 0.975 72 G CA 0.250 45.336 45.100 -0.023 0.000 0.644 72 G HN 0.127 nan 8.290 nan 0.000 0.537 73 V N 0.318 120.239 119.914 0.011 0.000 2.681 73 V HA 0.303 4.403 4.120 -0.033 0.000 0.306 73 V C 1.938 178.084 176.094 0.086 0.000 1.077 73 V CA 2.283 64.626 62.300 0.072 0.000 1.224 73 V CB 0.483 32.414 31.823 0.180 0.000 0.879 73 V HN 0.853 nan 8.190 nan 0.000 0.494 74 K N 3.056 123.516 120.400 0.100 0.000 2.262 74 K HA 0.646 4.947 4.320 -0.033 0.000 0.200 74 K C 0.736 177.404 176.600 0.112 0.000 1.049 74 K CA 1.011 57.355 56.287 0.094 0.000 0.979 74 K CB 0.245 32.803 32.500 0.097 0.000 0.773 74 K HN 1.170 nan 8.250 nan 0.000 0.474 75 A N -0.291 122.589 122.820 0.100 0.000 2.414 75 A HA 0.663 4.963 4.320 -0.033 0.000 0.306 75 A C -1.731 176.095 177.584 0.404 0.000 1.054 75 A CA -0.618 51.536 52.037 0.194 0.000 0.724 75 A CB 1.045 20.048 19.000 0.005 0.000 1.267 75 A HN 0.455 nan 8.150 nan 0.000 0.418 76 Y N 1.865 122.383 120.300 0.363 0.000 2.326 76 Y HA 0.558 5.088 4.550 -0.033 0.000 0.331 76 Y C 0.084 176.278 175.900 0.489 0.000 0.962 76 Y CA -1.030 57.306 58.100 0.393 0.000 1.167 76 Y CB 1.187 39.809 38.460 0.271 0.000 1.148 76 Y HN 0.741 nan 8.280 nan 0.000 0.463 77 R N 7.665 128.241 120.500 0.127 0.000 2.198 77 R HA 0.505 4.825 4.340 -0.033 0.000 0.339 77 R C -1.796 174.271 176.300 -0.388 0.000 1.020 77 R CA -0.283 55.689 56.100 -0.213 0.000 0.864 77 R CB 0.075 30.082 30.300 -0.488 0.000 1.105 77 R HN 0.554 nan 8.270 nan 0.000 0.463 78 F N 1.015 120.618 119.950 -0.578 0.000 2.613 78 F HA 0.598 5.105 4.527 -0.034 0.000 0.314 78 F C -0.924 174.750 175.800 -0.210 0.000 1.075 78 F CA -1.180 56.531 58.000 -0.481 0.000 0.945 78 F CB 1.407 40.014 39.000 -0.655 0.000 1.310 78 F HN 0.383 nan 8.300 nan 0.000 0.467 79 S N 1.898 117.592 115.700 -0.010 0.000 2.638 79 S HA 0.789 5.240 4.470 -0.033 0.000 0.298 79 S C -0.812 173.833 174.600 0.075 0.000 1.111 79 S CA -0.701 57.489 58.200 -0.017 0.000 1.027 79 S CB 1.375 64.637 63.200 0.102 0.000 1.064 79 S HN 0.720 nan 8.310 nan 0.000 0.525 80 I N 2.029 122.592 120.570 -0.011 0.000 2.392 80 I HA 0.294 4.445 4.170 -0.033 0.000 0.295 80 I C 0.389 176.650 176.117 0.238 0.000 0.985 80 I CA -0.484 60.734 61.300 -0.136 0.000 1.221 80 I CB 1.958 39.798 38.000 -0.267 0.000 1.366 80 I HN 0.764 nan 8.210 nan 0.000 0.467 81 S N 6.475 122.386 115.700 0.352 0.000 2.416 81 S HA 0.004 4.455 4.470 -0.033 0.000 0.302 81 S C 0.907 175.783 174.600 0.460 0.000 1.120 81 S CA -0.440 58.036 58.200 0.460 0.000 1.067 81 S CB 0.075 63.575 63.200 0.499 0.000 1.057 81 S HN 0.698 nan 8.310 nan 0.000 0.518 82 W N 7.395 128.799 121.300 0.175 0.000 2.290 82 W HA -0.098 4.543 4.660 -0.033 0.000 0.323 82 W C -1.353 175.128 176.519 -0.064 0.000 1.260 82 W CA 1.669 58.888 57.345 -0.211 0.000 1.266 82 W CB -1.688 27.550 29.460 -0.370 0.000 1.149 82 W HN 0.615 nan 8.180 nan 0.000 0.482 83 P HA -0.077 nan 4.420 nan 0.000 0.237 83 P C 1.392 178.801 177.300 0.182 0.000 1.178 83 P CA 1.229 64.422 63.100 0.156 0.000 0.766 83 P CB -0.279 31.470 31.700 0.080 0.000 0.876 84 R N -0.564 120.097 120.500 0.269 0.000 2.115 84 R HA 0.035 4.356 4.340 -0.033 0.000 0.226 84 R C 1.931 178.415 176.300 0.306 0.000 1.100 84 R CA 0.881 57.149 56.100 0.281 0.000 0.980 84 R CB -0.204 30.343 30.300 0.411 0.000 0.875 84 R HN 0.214 nan 8.270 nan 0.000 0.445 85 I N 0.014 120.792 120.570 0.347 0.000 2.628 85 I HA 0.019 4.170 4.170 -0.033 0.000 0.255 85 I C 0.748 177.012 176.117 0.246 0.000 1.119 85 I CA 0.869 62.367 61.300 0.330 0.000 1.448 85 I CB -0.191 38.052 38.000 0.405 0.000 1.133 85 I HN 0.001 nan 8.210 nan 0.000 0.438 86 L N 1.749 123.126 121.223 0.256 0.000 2.454 86 L HA 0.293 4.613 4.340 -0.033 0.000 0.258 86 L C -1.756 175.179 176.870 0.108 0.000 1.025 86 L CA -1.145 53.809 54.840 0.190 0.000 0.901 86 L CB 1.801 44.018 42.059 0.263 0.000 1.210 86 L HN -0.156 nan 8.230 nan 0.000 0.457 87 P HA -0.179 nan 4.420 nan 0.000 0.217 87 P C 0.664 177.943 177.300 -0.036 0.000 1.148 87 P CA 1.376 64.489 63.100 0.023 0.000 0.828 87 P CB 0.317 32.029 31.700 0.021 0.000 0.783 88 E N -2.145 118.022 120.200 -0.055 0.000 2.463 88 E HA 0.209 4.539 4.350 -0.033 0.000 0.193 88 E C 1.411 177.878 176.600 -0.221 0.000 1.041 88 E CA 0.403 56.730 56.400 -0.122 0.000 0.879 88 E CB -0.136 29.506 29.700 -0.096 0.000 0.997 88 E HN 0.158 nan 8.360 nan 0.000 0.478 89 G N 1.814 110.488 108.800 -0.210 0.000 2.640 89 G HA2 -0.347 3.593 3.960 -0.033 0.000 0.226 89 G HA3 -0.347 3.593 3.960 -0.033 0.000 0.226 89 G C 0.735 175.634 174.900 -0.002 0.000 1.222 89 G CA 0.836 45.743 45.100 -0.321 0.000 0.729 89 G HN 0.431 nan 8.290 nan 0.000 0.516 90 T N -2.746 111.756 114.554 -0.086 0.000 2.907 90 T HA 0.851 5.181 4.350 -0.033 0.000 0.290 90 T C 1.188 175.892 174.700 0.007 0.000 1.066 90 T CA 0.843 62.953 62.100 0.016 0.000 1.012 90 T CB 1.988 70.832 68.868 -0.040 0.000 1.184 90 T HN 2.363 nan 8.240 nan 0.000 0.522 91 G N 1.043 109.864 108.800 0.035 0.000 2.742 91 G HA2 -0.155 3.786 3.960 -0.033 0.000 0.255 91 G HA3 -0.155 3.786 3.960 -0.033 0.000 0.255 91 G C 0.093 175.012 174.900 0.032 0.000 1.322 91 G CA -0.009 45.104 45.100 0.021 0.000 0.967 91 G HN 1.185 nan 8.290 nan 0.000 0.556 92 R N 0.402 120.916 120.500 0.024 0.000 2.421 92 R HA 0.489 4.809 4.340 -0.033 0.000 0.305 92 R C 0.628 176.960 176.300 0.052 0.000 1.039 92 R CA 0.530 56.649 56.100 0.031 0.000 1.003 92 R CB 0.011 30.325 30.300 0.023 0.000 0.959 92 R HN 1.164 nan 8.270 nan 0.000 0.427 93 V N 4.828 124.774 119.914 0.054 0.000 2.614 93 V HA 0.193 4.293 4.120 -0.033 0.000 0.291 93 V C 0.589 176.732 176.094 0.082 0.000 1.049 93 V CA -0.396 61.949 62.300 0.074 0.000 1.038 93 V CB 1.259 33.113 31.823 0.052 0.000 0.980 93 V HN 0.930 nan 8.190 nan 0.000 0.481 94 N N 3.215 121.982 118.700 0.113 0.000 2.457 94 N HA 0.188 4.908 4.740 -0.033 0.000 0.250 94 N C 0.619 176.212 175.510 0.139 0.000 0.982 94 N CA -0.384 52.735 53.050 0.115 0.000 0.941 94 N CB 1.598 40.159 38.487 0.123 0.000 1.120 94 N HN 0.611 nan 8.380 nan 0.000 0.505 95 Q N 3.117 122.984 119.800 0.113 0.000 2.124 95 Q HA -0.079 4.242 4.340 -0.033 0.000 0.202 95 Q C 0.929 177.018 176.000 0.149 0.000 0.977 95 Q CA 1.838 57.712 55.803 0.118 0.000 0.850 95 Q CB 0.116 28.906 28.738 0.086 0.000 0.901 95 Q HN 0.538 nan 8.270 nan 0.000 0.429 96 K N -0.816 119.669 120.400 0.142 0.000 2.209 96 K HA 0.015 4.315 4.320 -0.033 0.000 0.204 96 K C 1.724 178.455 176.600 0.219 0.000 1.048 96 K CA 1.130 57.511 56.287 0.156 0.000 0.940 96 K CB -0.662 31.919 32.500 0.134 0.000 0.729 96 K HN 0.394 nan 8.250 nan 0.000 0.451 97 G N 0.102 109.056 108.800 0.257 0.000 2.394 97 G HA2 -0.159 3.781 3.960 -0.033 0.000 0.215 97 G HA3 -0.159 3.781 3.960 -0.033 0.000 0.215 97 G C 1.405 176.607 174.900 0.504 0.000 1.165 97 G CA 0.331 45.657 45.100 0.377 0.000 0.784 97 G HN 0.167 nan 8.290 nan 0.000 0.535 98 L N 0.589 122.059 121.223 0.412 0.000 2.083 98 L HA -0.063 4.257 4.340 -0.033 0.000 0.209 98 L C 2.488 179.609 176.870 0.418 0.000 1.083 98 L CA 1.122 56.256 54.840 0.491 0.000 0.752 98 L CB -0.351 41.875 42.059 0.278 0.000 0.899 98 L HN 0.102 nan 8.230 nan 0.000 0.433 99 D N -0.164 120.386 120.400 0.250 0.000 2.097 99 D HA -0.219 4.401 4.640 -0.033 0.000 0.195 99 D C 1.889 178.193 176.300 0.006 0.000 0.989 99 D CA 1.160 55.235 54.000 0.125 0.000 0.827 99 D CB -0.336 40.521 40.800 0.095 0.000 0.966 99 D HN 0.175 nan 8.370 nan 0.000 0.456 100 F N 0.906 120.760 119.950 -0.160 0.000 2.065 100 F HA -0.309 4.199 4.527 -0.033 0.000 0.298 100 F C 2.091 177.549 175.800 -0.570 0.000 1.112 100 F CA 1.550 59.267 58.000 -0.471 0.000 1.212 100 F CB -0.610 38.082 39.000 -0.514 0.000 0.975 100 F HN -0.042 nan 8.300 nan 0.000 0.476 101 Y N 0.121 120.277 120.300 -0.239 0.000 2.314 101 Y HA -0.119 4.411 4.550 -0.033 0.000 0.293 101 Y C 2.464 178.041 175.900 -0.538 0.000 1.129 101 Y CA 1.263 59.084 58.100 -0.464 0.000 1.201 101 Y CB -1.103 37.199 38.460 -0.264 0.000 0.999 101 Y HN 0.082 nan 8.280 nan 0.000 0.541 102 N N 0.432 119.022 118.700 -0.184 0.000 2.104 102 N HA -0.152 4.568 4.740 -0.033 0.000 0.190 102 N C 1.819 177.207 175.510 -0.203 0.000 1.024 102 N CA 1.241 54.226 53.050 -0.109 0.000 0.853 102 N CB -0.287 38.278 38.487 0.129 0.000 1.008 102 N HN 0.358 nan 8.380 nan 0.000 0.424 103 R N 0.391 120.687 120.500 -0.340 0.000 2.105 103 R HA -0.028 4.292 4.340 -0.033 0.000 0.239 103 R C 2.256 178.207 176.300 -0.582 0.000 1.135 103 R CA 0.911 56.732 56.100 -0.465 0.000 0.967 103 R CB -0.349 29.524 30.300 -0.711 0.000 0.861 103 R HN 0.275 nan 8.270 nan 0.000 0.442 104 I N 0.531 120.633 120.570 -0.779 0.000 2.252 104 I HA -0.270 3.880 4.170 -0.033 0.000 0.245 104 I C 2.246 178.193 176.117 -0.284 0.000 1.102 104 I CA 1.309 62.268 61.300 -0.568 0.000 1.385 104 I CB -0.172 37.383 38.000 -0.741 0.000 1.064 104 I HN 0.108 nan 8.210 nan 0.000 0.414 105 I N 0.496 120.925 120.570 -0.235 0.000 2.179 105 I HA -0.303 3.848 4.170 -0.033 0.000 0.242 105 I C 2.102 178.202 176.117 -0.027 0.000 1.088 105 I CA 1.379 62.630 61.300 -0.081 0.000 1.357 105 I CB -0.452 37.495 38.000 -0.087 0.000 1.051 105 I HN 0.232 nan 8.210 nan 0.000 0.409 106 D N 0.492 120.867 120.400 -0.042 0.000 2.084 106 D HA -0.147 4.474 4.640 -0.033 0.000 0.194 106 D C 2.214 178.529 176.300 0.026 0.000 0.990 106 D CA 1.829 55.832 54.000 0.005 0.000 0.826 106 D CB -0.656 40.148 40.800 0.006 0.000 0.971 106 D HN 0.239 nan 8.370 nan 0.000 0.453 107 T N 1.731 116.306 114.554 0.035 0.000 2.653 107 T HA -0.184 4.146 4.350 -0.033 0.000 0.268 107 T C 2.254 176.985 174.700 0.051 0.000 1.035 107 T CA 0.933 63.076 62.100 0.072 0.000 1.154 107 T CB -0.537 68.433 68.868 0.169 0.000 0.862 107 T HN 0.120 nan 8.240 nan 0.000 0.441 108 L N -0.244 121.005 121.223 0.042 0.000 2.012 108 L HA -0.114 4.206 4.340 -0.033 0.000 0.210 108 L C 2.471 179.386 176.870 0.074 0.000 1.073 108 L CA 0.968 55.849 54.840 0.068 0.000 0.748 108 L CB -0.546 41.578 42.059 0.108 0.000 0.891 108 L HN 0.198 nan 8.230 nan 0.000 0.431 109 L N -0.258 121.005 121.223 0.066 0.000 1.994 109 L HA -0.227 4.094 4.340 -0.033 0.000 0.208 109 L C 2.597 179.498 176.870 0.053 0.000 1.071 109 L CA 1.716 56.595 54.840 0.065 0.000 0.745 109 L CB -0.770 41.325 42.059 0.060 0.000 0.892 109 L HN 0.284 nan 8.230 nan 0.000 0.431 110 E N 0.176 120.403 120.200 0.046 0.000 2.130 110 E HA -0.264 4.066 4.350 -0.033 0.000 0.196 110 E C 1.226 177.846 176.600 0.033 0.000 0.998 110 E CA 1.394 57.817 56.400 0.038 0.000 0.806 110 E CB 0.065 29.787 29.700 0.037 0.000 0.738 110 E HN 0.431 nan 8.360 nan 0.000 0.459 111 K N -0.759 119.663 120.400 0.036 0.000 2.500 111 K HA 0.142 4.442 4.320 -0.033 0.000 0.206 111 K C 0.633 177.256 176.600 0.038 0.000 1.034 111 K CA 0.386 56.691 56.287 0.029 0.000 1.179 111 K CB 0.712 33.223 32.500 0.019 0.000 0.884 111 K HN 0.283 nan 8.250 nan 0.000 0.493 112 G N 2.113 110.941 108.800 0.047 0.000 2.203 112 G HA2 -0.275 3.665 3.960 -0.033 0.000 0.263 112 G HA3 -0.275 3.665 3.960 -0.033 0.000 0.263 112 G C 0.057 175.001 174.900 0.075 0.000 1.012 112 G CA 0.164 45.298 45.100 0.057 0.000 0.749 112 G HN 0.347 nan 8.290 nan 0.000 0.512 113 I N 1.198 121.821 120.570 0.089 0.000 2.336 113 I HA 0.282 4.432 4.170 -0.033 0.000 0.292 113 I C 0.572 176.789 176.117 0.167 0.000 0.991 113 I CA -0.668 60.708 61.300 0.127 0.000 1.227 113 I CB 1.617 39.695 38.000 0.130 0.000 1.366 113 I HN -0.032 nan 8.210 nan 0.000 0.466 114 T N 7.959 122.629 114.554 0.195 0.000 2.752 114 T HA 0.186 4.516 4.350 -0.033 0.000 0.295 114 T C -2.332 172.562 174.700 0.322 0.000 0.923 114 T CA -1.007 61.230 62.100 0.229 0.000 1.112 114 T CB 0.165 69.185 68.868 0.254 0.000 0.884 114 T HN 0.361 nan 8.240 nan 0.000 0.525 115 P HA 0.260 nan 4.420 nan 0.000 0.276 115 P C -0.907 176.430 177.300 0.061 0.000 1.264 115 P CA -0.460 62.791 63.100 0.251 0.000 0.769 115 P CB 0.166 31.977 31.700 0.184 0.000 0.840 116 F N 3.189 123.046 119.950 -0.154 0.000 2.371 116 F HA 0.186 4.694 4.527 -0.031 0.000 0.363 116 F C 0.457 175.868 175.800 -0.650 0.000 1.122 116 F CA -0.629 57.146 58.000 -0.376 0.000 1.129 116 F CB 1.156 39.924 39.000 -0.387 0.000 1.173 116 F HN 0.034 nan 8.300 nan 0.000 0.489 117 V N 3.797 123.259 119.914 -0.753 0.000 2.364 117 V HA 0.216 4.316 4.120 -0.033 0.000 0.272 117 V C 0.124 175.953 176.094 -0.441 0.000 1.036 117 V CA -0.621 61.124 62.300 -0.926 0.000 0.880 117 V CB 1.121 32.202 31.823 -1.236 0.000 0.991 117 V HN 0.677 nan 8.190 nan 0.000 0.460 118 T N 6.968 121.328 114.554 -0.325 0.000 2.737 118 T HA 0.333 4.663 4.350 -0.033 0.000 0.296 118 T C 1.501 176.230 174.700 0.048 0.000 0.922 118 T CA -0.105 61.959 62.100 -0.059 0.000 1.079 118 T CB 0.671 69.555 68.868 0.028 0.000 0.892 118 T HN 0.419 nan 8.240 nan 0.000 0.514 119 I N 1.654 122.331 120.570 0.178 0.000 2.226 119 I HA -0.093 4.058 4.170 -0.033 0.000 0.245 119 I C 0.516 176.946 176.117 0.522 0.000 1.100 119 I CA 1.302 62.744 61.300 0.236 0.000 1.374 119 I CB 0.030 38.086 38.000 0.094 0.000 1.057 119 I HN 0.559 nan 8.210 nan 0.000 0.413 120 Y N 0.014 120.573 120.300 0.430 0.000 2.327 120 Y HA 0.340 4.870 4.550 -0.033 0.000 0.325 120 Y C -0.268 175.860 175.900 0.380 0.000 0.999 120 Y CA -0.960 57.464 58.100 0.541 0.000 1.195 120 Y CB 0.661 39.539 38.460 0.697 0.000 1.132 120 Y HN 0.022 nan 8.280 nan 0.000 0.455 121 H N 6.202 125.162 119.070 -0.185 0.000 2.528 121 H HA 0.217 4.753 4.556 -0.033 0.000 0.256 121 H C -0.838 174.242 175.328 -0.412 0.000 1.204 121 H CA -0.048 55.773 56.048 -0.379 0.000 0.955 121 H CB 0.081 29.694 29.762 -0.248 0.000 1.817 121 H HN 0.828 nan 8.280 nan 0.000 0.579 122 W N -0.252 120.526 121.300 -0.871 0.000 1.119 122 W HA -0.192 4.448 4.660 -0.032 0.000 0.243 122 W C -0.529 176.019 176.519 0.048 0.000 1.001 122 W CA 0.491 57.535 57.345 -0.502 0.000 0.385 122 W CB -2.100 27.160 29.460 -0.333 0.000 2.011 122 W HN 0.538 nan 8.180 nan 0.000 1.078 123 D N 1.394 121.965 120.400 0.286 0.000 2.767 123 D HA 0.415 5.035 4.640 -0.033 0.000 0.241 123 D C 0.257 176.856 176.300 0.498 0.000 1.187 123 D CA -0.346 53.930 54.000 0.460 0.000 0.999 123 D CB -0.190 40.868 40.800 0.430 0.000 1.042 123 D HN 0.060 nan 8.370 nan 0.000 0.510 124 L N 1.430 123.000 121.223 0.578 0.000 2.485 124 L HA 0.217 4.538 4.340 -0.033 0.000 0.275 124 L C -2.316 174.558 176.870 0.008 0.000 1.207 124 L CA -1.165 53.869 54.840 0.324 0.000 0.855 124 L CB 0.251 42.434 42.059 0.207 0.000 1.114 124 L HN 0.048 nan 8.230 nan 0.000 0.485 125 P HA -0.040 nan 4.420 nan 0.000 0.267 125 P C 0.174 177.364 177.300 -0.183 0.000 1.205 125 P CA 0.157 63.093 63.100 -0.273 0.000 0.765 125 P CB 0.245 31.620 31.700 -0.542 0.000 0.828 126 F N 4.794 124.646 119.950 -0.163 0.000 2.192 126 F HA -0.272 4.235 4.527 -0.033 0.000 0.301 126 F C 2.046 177.735 175.800 -0.184 0.000 1.079 126 F CA 2.081 60.004 58.000 -0.129 0.000 1.303 126 F CB -0.626 38.335 39.000 -0.065 0.000 1.024 126 F HN 0.362 nan 8.300 nan 0.000 0.494 127 A N 0.330 123.008 122.820 -0.236 0.000 1.972 127 A HA -0.138 4.162 4.320 -0.033 0.000 0.219 127 A C 2.282 179.568 177.584 -0.497 0.000 1.169 127 A CA 1.809 53.639 52.037 -0.346 0.000 0.635 127 A CB -1.027 17.817 19.000 -0.261 0.000 0.810 127 A HN 0.504 nan 8.150 nan 0.000 0.446 128 L N -1.500 119.378 121.223 -0.575 0.000 2.179 128 L HA -0.128 4.192 4.340 -0.033 0.000 0.208 128 L C 2.727 179.331 176.870 -0.443 0.000 1.096 128 L CA 1.184 55.604 54.840 -0.700 0.000 0.779 128 L CB -0.435 41.122 42.059 -0.836 0.000 0.922 128 L HN 0.383 nan 8.230 nan 0.000 0.443 129 Q N 0.953 120.510 119.800 -0.405 0.000 2.135 129 Q HA -0.179 4.141 4.340 -0.033 0.000 0.204 129 Q C 2.146 177.941 176.000 -0.341 0.000 0.981 129 Q CA 1.707 57.319 55.803 -0.318 0.000 0.856 129 Q CB -0.386 28.169 28.738 -0.306 0.000 0.902 129 Q HN 0.459 nan 8.270 nan 0.000 0.425 130 L N -0.355 120.570 121.223 -0.498 0.000 2.265 130 L HA -0.161 4.160 4.340 -0.033 0.000 0.215 130 L C 1.454 178.193 176.870 -0.218 0.000 1.117 130 L CA 1.230 55.838 54.840 -0.387 0.000 0.782 130 L CB -0.164 41.637 42.059 -0.430 0.000 0.914 130 L HN 0.093 nan 8.230 nan 0.000 0.441 131 K N -0.622 119.659 120.400 -0.199 0.000 2.397 131 K HA 0.239 4.540 4.320 -0.033 0.000 0.202 131 K C 1.045 177.699 176.600 0.089 0.000 1.022 131 K CA 0.515 56.777 56.287 -0.042 0.000 1.141 131 K CB 0.780 33.237 32.500 -0.071 0.000 0.857 131 K HN 0.259 nan 8.250 nan 0.000 0.514 132 G N -0.026 108.778 108.800 0.006 0.000 2.232 132 G HA2 -0.261 3.679 3.960 -0.033 0.000 0.226 132 G HA3 -0.261 3.679 3.960 -0.033 0.000 0.226 132 G C 0.743 175.670 174.900 0.045 0.000 0.996 132 G CA -0.148 44.974 45.100 0.036 0.000 0.626 132 G HN 0.596 nan 8.290 nan 0.000 0.509 133 G N -0.208 108.623 108.800 0.051 0.000 2.622 133 G HA2 -0.359 3.581 3.960 -0.033 0.000 0.307 133 G HA3 -0.359 3.581 3.960 -0.033 0.000 0.307 133 G C 0.913 175.725 174.900 -0.146 0.000 1.226 133 G CA 1.204 46.254 45.100 -0.085 0.000 0.997 133 G HN 1.118 nan 8.290 nan 0.000 0.551 134 W N 1.409 122.722 121.300 0.022 0.000 2.611 134 W HA 0.366 5.007 4.660 -0.033 0.000 0.251 134 W C 2.830 179.249 176.519 -0.166 0.000 1.265 134 W CA 1.017 58.298 57.345 -0.107 0.000 1.295 134 W CB -0.167 29.189 29.460 -0.173 0.000 1.129 134 W HN 0.714 nan 8.180 nan 0.000 0.630 135 A N -0.164 122.671 122.820 0.025 0.000 2.119 135 A HA -0.051 4.249 4.320 -0.033 0.000 0.216 135 A C 0.963 178.538 177.584 -0.014 0.000 1.152 135 A CA 0.511 52.539 52.037 -0.014 0.000 0.708 135 A CB -0.400 18.600 19.000 0.000 0.000 0.805 135 A HN 0.092 nan 8.150 nan 0.000 0.460 136 N N 0.016 118.680 118.700 -0.059 0.000 2.419 136 N HA 0.218 4.938 4.740 -0.033 0.000 0.277 136 N C 0.728 176.091 175.510 -0.245 0.000 1.006 136 N CA -0.383 52.588 53.050 -0.133 0.000 0.923 136 N CB 0.798 39.206 38.487 -0.131 0.000 1.140 136 N HN 0.221 nan 8.380 nan 0.000 0.488 137 R N 2.020 122.420 120.500 -0.167 0.000 2.139 137 R HA -0.133 4.188 4.340 -0.033 0.000 0.243 137 R C 0.913 177.024 176.300 -0.314 0.000 1.145 137 R CA 1.533 57.541 56.100 -0.154 0.000 0.976 137 R CB 0.168 30.426 30.300 -0.069 0.000 0.866 137 R HN 0.706 nan 8.270 nan 0.000 0.449 138 E N 0.394 120.284 120.200 -0.515 0.000 2.204 138 E HA -0.207 4.123 4.350 -0.033 0.000 0.195 138 E C 1.872 177.617 176.600 -1.425 0.000 0.990 138 E CA 0.730 56.634 56.400 -0.827 0.000 0.821 138 E CB -0.210 29.039 29.700 -0.751 0.000 0.750 138 E HN 0.352 nan 8.360 nan 0.000 0.477 139 I N 1.089 120.807 120.570 -1.420 0.000 2.381 139 I HA -0.334 3.816 4.170 -0.033 0.000 0.255 139 I C 2.212 178.169 176.117 -0.266 0.000 1.140 139 I CA 1.054 61.828 61.300 -0.877 0.000 1.404 139 I CB 0.007 37.681 38.000 -0.544 0.000 1.075 139 I HN 0.058 nan 8.210 nan 0.000 0.433 140 A N -0.479 122.213 122.820 -0.214 0.000 1.933 140 A HA -0.272 4.028 4.320 -0.033 0.000 0.218 140 A C 2.199 179.803 177.584 0.034 0.000 1.175 140 A CA 2.004 54.042 52.037 0.001 0.000 0.628 140 A CB -0.722 18.268 19.000 -0.016 0.000 0.814 140 A HN 0.559 nan 8.150 nan 0.000 0.444 141 D N -1.297 119.049 120.400 -0.090 0.000 2.123 141 D HA -0.158 4.462 4.640 -0.033 0.000 0.200 141 D C 1.723 178.148 176.300 0.209 0.000 0.976 141 D CA 1.238 55.252 54.000 0.022 0.000 0.831 141 D CB -0.153 40.644 40.800 -0.005 0.000 0.974 141 D HN 0.590 nan 8.370 nan 0.000 0.469 142 W N 0.598 121.991 121.300 0.155 0.000 2.335 142 W HA -0.170 4.471 4.660 -0.033 0.000 0.311 142 W C 2.272 179.016 176.519 0.374 0.000 1.213 142 W CA 0.085 57.586 57.345 0.260 0.000 1.274 142 W CB -1.743 27.862 29.460 0.241 0.000 1.148 142 W HN 0.024 nan 8.180 nan 0.000 0.498 143 F N 1.018 121.197 119.950 0.380 0.000 2.186 143 F HA 0.008 4.515 4.527 -0.033 0.000 0.299 143 F C 2.345 178.137 175.800 -0.013 0.000 1.090 143 F CA 1.707 59.790 58.000 0.138 0.000 1.307 143 F CB -0.768 38.339 39.000 0.179 0.000 1.019 143 F HN -0.154 nan 8.300 nan 0.000 0.489 144 A N -0.015 122.828 122.820 0.038 0.000 1.877 144 A HA -0.251 4.049 4.320 -0.033 0.000 0.216 144 A C 2.258 179.750 177.584 -0.153 0.000 1.186 144 A CA 1.852 53.837 52.037 -0.087 0.000 0.620 144 A CB -1.033 17.975 19.000 0.014 0.000 0.822 144 A HN 0.550 nan 8.150 nan 0.000 0.443 145 E N -1.596 118.591 120.200 -0.022 0.000 2.051 145 E HA -0.254 4.077 4.350 -0.033 0.000 0.192 145 E C 1.928 178.468 176.600 -0.100 0.000 0.991 145 E CA 1.517 57.907 56.400 -0.016 0.000 0.799 145 E CB -0.433 29.328 29.700 0.102 0.000 0.748 145 E HN 0.648 nan 8.360 nan 0.000 0.449 146 Y N 1.612 121.743 120.300 -0.282 0.000 2.128 146 Y HA -0.211 4.319 4.550 -0.033 0.000 0.284 146 Y C 2.441 177.918 175.900 -0.705 0.000 1.154 146 Y CA 1.979 59.767 58.100 -0.520 0.000 1.149 146 Y CB -0.773 37.089 38.460 -0.997 0.000 0.976 146 Y HN 0.010 nan 8.280 nan 0.000 0.505 147 S N 0.538 115.547 115.700 -1.151 0.000 2.370 147 S HA -0.240 4.210 4.470 -0.033 0.000 0.226 147 S C 2.136 175.881 174.600 -1.425 0.000 1.033 147 S CA 1.464 58.749 58.200 -1.524 0.000 1.011 147 S CB -0.459 61.966 63.200 -1.291 0.000 0.852 147 S HN 0.507 nan 8.310 nan 0.000 0.457 148 R N 0.764 120.833 120.500 -0.719 0.000 2.103 148 R HA -0.119 4.201 4.340 -0.033 0.000 0.242 148 R C 2.070 178.144 176.300 -0.377 0.000 1.142 148 R CA 1.594 57.465 56.100 -0.382 0.000 0.960 148 R CB -0.492 29.697 30.300 -0.186 0.000 0.858 148 R HN 0.284 nan 8.270 nan 0.000 0.439 149 V N 1.435 121.116 119.914 -0.387 0.000 2.343 149 V HA -0.263 3.837 4.120 -0.033 0.000 0.247 149 V C 2.386 178.230 176.094 -0.417 0.000 1.051 149 V CA 1.746 63.865 62.300 -0.302 0.000 1.036 149 V CB -0.376 31.340 31.823 -0.178 0.000 0.654 149 V HN 0.353 nan 8.190 nan 0.000 0.451 150 L N -1.464 119.418 121.223 -0.569 0.000 2.056 150 L HA -0.135 4.185 4.340 -0.033 0.000 0.207 150 L C 2.522 179.241 176.870 -0.251 0.000 1.078 150 L CA 1.447 56.020 54.840 -0.445 0.000 0.749 150 L CB -0.698 41.143 42.059 -0.362 0.000 0.901 150 L HN 0.250 nan 8.230 nan 0.000 0.433 151 F N 0.786 120.456 119.950 -0.467 0.000 2.102 151 F HA -0.171 4.336 4.527 -0.033 0.000 0.298 151 F C 2.607 178.261 175.800 -0.244 0.000 1.105 151 F CA 0.987 58.704 58.000 -0.472 0.000 1.239 151 F CB -0.939 37.747 39.000 -0.523 0.000 0.991 151 F HN 0.120 nan 8.300 nan 0.000 0.474 152 E N -0.180 119.984 120.200 -0.060 0.000 2.072 152 E HA -0.170 4.160 4.350 -0.033 0.000 0.191 152 E C 1.917 178.469 176.600 -0.080 0.000 0.985 152 E CA 1.090 57.446 56.400 -0.074 0.000 0.801 152 E CB -0.227 29.416 29.700 -0.095 0.000 0.750 152 E HN 0.418 nan 8.360 nan 0.000 0.452 153 N N -0.499 118.077 118.700 -0.207 0.000 2.376 153 N HA -0.032 4.688 4.740 -0.033 0.000 0.177 153 N C 0.872 176.347 175.510 -0.059 0.000 1.024 153 N CA 0.864 53.744 53.050 -0.282 0.000 0.893 153 N CB 0.269 38.361 38.487 -0.659 0.000 0.980 153 N HN 0.119 nan 8.380 nan 0.000 0.439 154 F N -0.779 119.303 119.950 0.219 0.000 2.784 154 F HA 0.372 4.879 4.527 -0.032 0.000 0.323 154 F C 2.194 178.221 175.800 0.379 0.000 1.085 154 F CA -0.613 57.564 58.000 0.294 0.000 1.196 154 F CB -0.677 38.545 39.000 0.369 0.000 1.053 154 F HN -0.136 nan 8.300 nan 0.000 0.578 155 G N 0.850 109.961 108.800 0.518 0.000 2.471 155 G HA2 -0.221 3.719 3.960 -0.033 0.000 0.219 155 G HA3 -0.221 3.719 3.960 -0.033 0.000 0.219 155 G C 1.390 176.443 174.900 0.255 0.000 1.125 155 G CA 1.138 46.505 45.100 0.444 0.000 0.775 155 G HN 0.413 nan 8.290 nan 0.000 0.548 156 D N 0.465 120.976 120.400 0.186 0.000 2.263 156 D HA -0.090 4.530 4.640 -0.033 0.000 0.208 156 D C 2.157 178.536 176.300 0.132 0.000 0.971 156 D CA 0.717 54.789 54.000 0.120 0.000 0.867 156 D CB -0.186 40.672 40.800 0.097 0.000 0.929 156 D HN 0.374 nan 8.370 nan 0.000 0.492 157 R N -0.489 120.118 120.500 0.178 0.000 2.276 157 R HA 0.253 4.574 4.340 -0.033 0.000 0.195 157 R C 0.137 176.512 176.300 0.124 0.000 0.908 157 R CA -0.075 56.108 56.100 0.138 0.000 1.083 157 R CB 1.221 31.599 30.300 0.130 0.000 1.182 157 R HN -0.054 nan 8.270 nan 0.000 0.608 158 V N 2.718 122.736 119.914 0.174 0.000 2.406 158 V HA 0.171 4.272 4.120 -0.033 0.000 0.272 158 V C 0.449 176.662 176.094 0.199 0.000 1.043 158 V CA 0.025 62.339 62.300 0.023 0.000 0.915 158 V CB 1.587 33.240 31.823 -0.283 0.000 0.988 158 V HN 0.153 nan 8.190 nan 0.000 0.466 159 K N 2.628 123.053 120.400 0.042 0.000 2.438 159 K HA 0.305 4.605 4.320 -0.033 0.000 0.206 159 K C -0.099 176.552 176.600 0.086 0.000 1.081 159 K CA -0.017 56.383 56.287 0.189 0.000 1.053 159 K CB 0.608 33.172 32.500 0.108 0.000 0.908 159 K HN 0.510 nan 8.250 nan 0.000 0.556 160 N N 0.440 118.939 118.700 -0.335 0.000 2.524 160 N HA 0.203 4.924 4.740 -0.033 0.000 0.261 160 N C -1.269 173.814 175.510 -0.712 0.000 0.998 160 N CA -0.273 52.370 53.050 -0.678 0.000 0.915 160 N CB 0.978 38.481 38.487 -1.641 0.000 1.187 160 N HN -0.068 nan 8.380 nan 0.000 0.507 161 W N 2.042 123.165 121.300 -0.296 0.000 2.761 161 W HA 0.624 5.265 4.660 -0.032 0.000 0.340 161 W C -0.119 176.312 176.519 -0.147 0.000 1.072 161 W CA -0.537 56.682 57.345 -0.209 0.000 1.215 161 W CB 1.454 30.779 29.460 -0.225 0.000 1.420 161 W HN 0.181 nan 8.180 nan 0.000 0.519 162 I N 1.928 122.578 120.570 0.133 0.000 2.499 162 I HA 0.185 4.335 4.170 -0.033 0.000 0.288 162 I C 1.154 177.335 176.117 0.106 0.000 1.048 162 I CA -0.509 60.810 61.300 0.031 0.000 1.062 162 I CB 2.364 40.372 38.000 0.013 0.000 1.238 162 I HN 0.630 nan 8.210 nan 0.000 0.426 163 T N 4.178 118.789 114.554 0.095 0.000 2.698 163 T HA 0.136 4.466 4.350 -0.033 0.000 0.260 163 T C 0.543 175.429 174.700 0.309 0.000 1.044 163 T CA 0.846 63.117 62.100 0.287 0.000 1.149 163 T CB -0.041 69.054 68.868 0.379 0.000 0.864 163 T HN 0.351 nan 8.240 nan 0.000 0.419 164 L N 1.346 122.614 121.223 0.075 0.000 2.408 164 L HA 0.528 4.848 4.340 -0.033 0.000 0.268 164 L C -0.919 175.882 176.870 -0.115 0.000 0.986 164 L CA -1.082 53.776 54.840 0.030 0.000 0.820 164 L CB 1.961 43.922 42.059 -0.163 0.000 1.303 164 L HN 0.079 nan 8.230 nan 0.000 0.411 165 N N 2.372 121.024 118.700 -0.081 0.000 2.406 165 N HA 0.154 4.874 4.740 -0.033 0.000 0.251 165 N C -0.703 174.793 175.510 -0.023 0.000 1.069 165 N CA 0.011 52.923 53.050 -0.229 0.000 0.947 165 N CB 0.365 38.400 38.487 -0.753 0.000 1.111 165 N HN 0.589 nan 8.380 nan 0.000 0.497 166 E N 1.945 122.086 120.200 -0.099 0.000 2.252 166 E HA -0.161 4.169 4.350 -0.033 0.000 0.199 166 E C -1.814 174.739 176.600 -0.078 0.000 1.352 166 E CA 0.083 56.495 56.400 0.020 0.000 0.682 166 E CB -0.625 29.194 29.700 0.198 0.000 1.142 166 E HN 0.668 nan 8.360 nan 0.000 0.367 167 P HA -0.211 nan 4.420 nan 0.000 0.219 167 P C 1.282 178.472 177.300 -0.183 0.000 1.146 167 P CA 1.156 63.988 63.100 -0.446 0.000 0.808 167 P CB -0.065 31.117 31.700 -0.864 0.000 0.779 168 W N 1.056 122.285 121.300 -0.117 0.000 2.338 168 W HA -0.186 4.455 4.660 -0.032 0.000 0.304 168 W C 2.025 178.388 176.519 -0.259 0.000 1.212 168 W CA 1.432 58.756 57.345 -0.035 0.000 1.264 168 W CB -0.798 28.654 29.460 -0.012 0.000 1.142 168 W HN -0.296 nan 8.180 nan 0.000 0.512 169 V N -0.030 119.825 119.914 -0.098 0.000 2.323 169 V HA -0.300 3.801 4.120 -0.033 0.000 0.244 169 V C 2.173 177.869 176.094 -0.664 0.000 1.041 169 V CA 1.787 63.842 62.300 -0.410 0.000 1.025 169 V CB -1.307 30.348 31.823 -0.281 0.000 0.656 169 V HN 0.108 nan 8.190 nan 0.000 0.451 170 V N 0.590 120.113 119.914 -0.652 0.000 2.250 170 V HA -0.361 3.739 4.120 -0.033 0.000 0.250 170 V C 2.657 178.525 176.094 -0.376 0.000 1.060 170 V CA 2.551 64.496 62.300 -0.592 0.000 1.030 170 V CB -1.253 30.248 31.823 -0.537 0.000 0.643 170 V HN 0.580 nan 8.190 nan 0.000 0.445 171 A N -0.388 122.178 122.820 -0.424 0.000 1.843 171 A HA -0.047 4.254 4.320 -0.033 0.000 0.213 171 A C 2.104 179.395 177.584 -0.487 0.000 1.202 171 A CA 1.623 53.432 52.037 -0.380 0.000 0.607 171 A CB -0.373 18.367 19.000 -0.434 0.000 0.847 171 A HN 0.395 nan 8.150 nan 0.000 0.445 172 I N -0.175 119.865 120.570 -0.884 0.000 2.339 172 I HA -0.074 4.076 4.170 -0.033 0.000 0.245 172 I C 2.380 177.828 176.117 -1.116 0.000 1.096 172 I CA 1.031 61.635 61.300 -1.160 0.000 1.408 172 I CB -1.210 35.679 38.000 -1.853 0.000 1.092 172 I HN 0.111 nan 8.210 nan 0.000 0.423 173 V N 1.144 120.465 119.914 -0.987 0.000 2.591 173 V HA -0.011 4.089 4.120 -0.033 0.000 0.249 173 V C 2.521 178.319 176.094 -0.494 0.000 1.053 173 V CA 1.657 63.553 62.300 -0.674 0.000 1.068 173 V CB -1.081 30.332 31.823 -0.683 0.000 0.689 173 V HN 0.478 nan 8.190 nan 0.000 0.462 174 G N -1.026 107.477 108.800 -0.495 0.000 2.494 174 G HA2 -0.116 3.824 3.960 -0.033 0.000 0.216 174 G HA3 -0.116 3.824 3.960 -0.033 0.000 0.216 174 G C 1.136 175.679 174.900 -0.595 0.000 1.140 174 G CA 0.531 45.315 45.100 -0.527 0.000 0.801 174 G HN 0.663 nan 8.290 nan 0.000 0.536 175 H N -2.047 116.828 119.070 -0.325 0.000 3.440 175 H HA 0.339 4.876 4.556 -0.033 0.000 0.259 175 H C 1.517 176.706 175.328 -0.232 0.000 1.120 175 H CA -0.290 55.619 56.048 -0.233 0.000 1.191 175 H CB 0.781 30.426 29.762 -0.196 0.000 1.537 175 H HN 0.231 nan 8.280 nan 0.000 0.547 176 L N -0.850 120.230 121.223 -0.237 0.000 2.433 176 L HA 0.133 4.453 4.340 -0.033 0.000 0.200 176 L C 0.989 177.842 176.870 -0.029 0.000 1.059 176 L CA 1.242 55.957 54.840 -0.207 0.000 0.835 176 L CB -0.191 41.647 42.059 -0.369 0.000 1.076 176 L HN 0.061 nan 8.230 nan 0.000 0.481 177 Y N 0.603 120.818 120.300 -0.142 0.000 2.448 177 Y HA 0.408 4.938 4.550 -0.033 0.000 0.289 177 Y C 2.028 177.879 175.900 -0.082 0.000 1.114 177 Y CA -0.017 58.022 58.100 -0.103 0.000 1.235 177 Y CB -0.864 37.514 38.460 -0.137 0.000 1.045 177 Y HN 0.290 nan 8.280 nan 0.000 0.554 178 G N -0.435 108.382 108.800 0.029 0.000 2.155 178 G HA2 -0.288 3.652 3.960 -0.033 0.000 0.257 178 G HA3 -0.288 3.652 3.960 -0.033 0.000 0.257 178 G C 1.065 176.016 174.900 0.086 0.000 0.983 178 G CA 0.607 45.715 45.100 0.014 0.000 0.676 178 G HN 0.286 nan 8.290 nan 0.000 0.528 179 V N -0.439 119.511 119.914 0.059 0.000 2.878 179 V HA 0.169 4.270 4.120 -0.033 0.000 0.250 179 V C 1.285 177.539 176.094 0.266 0.000 1.075 179 V CA 1.522 63.918 62.300 0.160 0.000 1.096 179 V CB -0.171 31.690 31.823 0.062 0.000 0.724 179 V HN 0.650 nan 8.190 nan 0.000 0.467 180 H N -1.332 117.604 119.070 -0.224 0.000 2.710 180 H HA 0.656 5.192 4.556 -0.033 0.000 0.361 180 H C 0.279 174.726 175.328 -1.467 0.000 1.175 180 H CA -0.651 55.040 56.048 -0.596 0.000 1.206 180 H CB 1.557 31.123 29.762 -0.326 0.000 1.750 180 H HN 0.323 nan 8.280 nan 0.000 0.553 181 A N 2.307 123.791 122.820 -2.228 0.000 2.561 181 A HA 0.018 4.318 4.320 -0.033 0.000 0.234 181 A C -1.680 175.371 177.584 -0.890 0.000 1.055 181 A CA -0.785 50.155 52.037 -1.829 0.000 0.756 181 A CB -0.173 17.790 19.000 -1.729 0.000 0.986 181 A HN 0.594 nan 8.150 nan 0.000 0.505 182 P HA 0.148 nan 4.420 nan 0.000 0.257 182 P C 0.693 177.807 177.300 -0.311 0.000 1.325 182 P CA 0.877 63.704 63.100 -0.455 0.000 0.850 182 P CB -0.031 31.518 31.700 -0.252 0.000 1.324 183 G N 0.204 108.748 108.800 -0.425 0.000 2.182 183 G HA2 -0.252 3.689 3.960 -0.033 0.000 0.248 183 G HA3 -0.252 3.689 3.960 -0.033 0.000 0.248 183 G C -0.044 174.835 174.900 -0.035 0.000 1.042 183 G CA -0.164 44.908 45.100 -0.047 0.000 0.775 183 G HN 0.267 nan 8.290 nan 0.000 0.501 184 M N -0.521 118.996 119.600 -0.138 0.000 2.409 184 M HA 0.565 5.025 4.480 -0.033 0.000 0.329 184 M C 0.732 177.010 176.300 -0.036 0.000 1.180 184 M CA -0.443 54.821 55.300 -0.060 0.000 1.053 184 M CB 1.509 34.084 32.600 -0.041 0.000 1.586 184 M HN 0.076 nan 8.290 nan 0.000 0.461 185 R N 1.906 122.407 120.500 0.002 0.000 2.443 185 R HA 0.315 4.636 4.340 -0.033 0.000 0.287 185 R C -1.498 174.811 176.300 0.016 0.000 1.425 185 R CA -0.395 55.713 56.100 0.013 0.000 1.300 185 R CB 0.757 31.078 30.300 0.036 0.000 1.129 185 R HN 0.591 nan 8.270 nan 0.000 0.577 186 D N 3.181 123.586 120.400 0.010 0.000 2.613 186 D HA 0.085 4.705 4.640 -0.033 0.000 0.230 186 D C 0.272 176.575 176.300 0.004 0.000 1.365 186 D CA -0.467 53.550 54.000 0.028 0.000 0.976 186 D CB 1.601 42.427 40.800 0.044 0.000 1.415 186 D HN 0.363 nan 8.370 nan 0.000 0.589 187 I N 3.640 124.185 120.570 -0.041 0.000 2.394 187 I HA -0.214 3.936 4.170 -0.033 0.000 0.251 187 I C 1.109 177.126 176.117 -0.166 0.000 1.136 187 I CA 1.065 62.232 61.300 -0.222 0.000 1.425 187 I CB 0.135 37.779 38.000 -0.594 0.000 1.079 187 I HN 0.407 nan 8.210 nan 0.000 0.425 188 Y N -0.376 119.836 120.300 -0.146 0.000 2.163 188 Y HA -0.183 4.347 4.550 -0.033 0.000 0.288 188 Y C 2.456 178.358 175.900 0.004 0.000 1.136 188 Y CA 1.464 59.561 58.100 -0.006 0.000 1.147 188 Y CB -1.009 37.458 38.460 0.012 0.000 0.987 188 Y HN -0.063 nan 8.280 nan 0.000 0.509 189 V N 0.033 120.028 119.914 0.135 0.000 2.287 189 V HA -0.372 3.729 4.120 -0.033 0.000 0.248 189 V C 2.568 178.611 176.094 -0.086 0.000 1.053 189 V CA 1.814 64.132 62.300 0.029 0.000 1.027 189 V CB -1.480 30.367 31.823 0.040 0.000 0.646 189 V HN 0.472 nan 8.190 nan 0.000 0.447 190 A N -0.400 122.349 122.820 -0.117 0.000 1.892 190 A HA -0.259 4.042 4.320 -0.033 0.000 0.218 190 A C 2.032 179.397 177.584 -0.364 0.000 1.188 190 A CA 2.321 54.181 52.037 -0.294 0.000 0.631 190 A CB -0.832 17.948 19.000 -0.366 0.000 0.822 190 A HN 0.499 nan 8.150 nan 0.000 0.447 191 F N -0.659 119.196 119.950 -0.159 0.000 2.325 191 F HA 0.009 4.516 4.527 -0.033 0.000 0.299 191 F C 2.517 178.259 175.800 -0.095 0.000 1.090 191 F CA 1.227 59.137 58.000 -0.150 0.000 1.392 191 F CB -0.122 38.766 39.000 -0.187 0.000 1.053 191 F HN 0.103 nan 8.300 nan 0.000 0.521 192 R N -0.319 120.225 120.500 0.073 0.000 2.115 192 R HA -0.011 4.309 4.340 -0.033 0.000 0.226 192 R C 2.398 178.734 176.300 0.059 0.000 1.100 192 R CA 0.908 57.060 56.100 0.087 0.000 0.980 192 R CB -0.481 29.860 30.300 0.069 0.000 0.875 192 R HN 0.236 nan 8.270 nan 0.000 0.445 193 A N 0.665 123.437 122.820 -0.081 0.000 1.898 193 A HA -0.095 4.205 4.320 -0.033 0.000 0.216 193 A C 2.276 179.814 177.584 -0.076 0.000 1.181 193 A CA 1.131 53.087 52.037 -0.136 0.000 0.620 193 A CB -0.523 18.199 19.000 -0.463 0.000 0.819 193 A HN 0.088 nan 8.150 nan 0.000 0.442 194 V N -0.361 119.505 119.914 -0.080 0.000 2.252 194 V HA -0.348 3.752 4.120 -0.033 0.000 0.249 194 V C 2.507 178.743 176.094 0.238 0.000 1.056 194 V CA 2.733 65.070 62.300 0.061 0.000 1.022 194 V CB -0.967 30.816 31.823 -0.067 0.000 0.641 194 V HN 0.821 nan 8.190 nan 0.000 0.445 195 H N 0.435 119.597 119.070 0.153 0.000 2.357 195 H HA -0.078 4.458 4.556 -0.033 0.000 0.301 195 H C 2.228 177.662 175.328 0.177 0.000 1.082 195 H CA 1.904 58.093 56.048 0.234 0.000 1.342 195 H CB -0.074 29.821 29.762 0.220 0.000 1.389 195 H HN 0.358 nan 8.280 nan 0.000 0.511 196 N N 0.054 118.841 118.700 0.146 0.000 2.244 196 N HA -0.098 4.622 4.740 -0.033 0.000 0.183 196 N C 2.030 177.616 175.510 0.127 0.000 1.016 196 N CA 0.749 53.865 53.050 0.110 0.000 0.866 196 N CB -0.198 38.378 38.487 0.148 0.000 0.980 196 N HN 0.348 nan 8.380 nan 0.000 0.430 197 L N 0.677 121.931 121.223 0.052 0.000 1.989 197 L HA -0.148 4.172 4.340 -0.033 0.000 0.211 197 L C 2.270 179.126 176.870 -0.022 0.000 1.071 197 L CA 1.007 55.756 54.840 -0.152 0.000 0.749 197 L CB -0.505 41.338 42.059 -0.360 0.000 0.890 197 L HN 0.108 nan 8.230 nan 0.000 0.431 198 L N -0.807 120.465 121.223 0.081 0.000 2.012 198 L HA -0.250 4.070 4.340 -0.033 0.000 0.210 198 L C 2.861 179.783 176.870 0.088 0.000 1.073 198 L CA 1.432 56.345 54.840 0.122 0.000 0.748 198 L CB -0.455 41.668 42.059 0.107 0.000 0.891 198 L HN 0.197 nan 8.230 nan 0.000 0.431 199 R N -0.448 120.039 120.500 -0.020 0.000 2.081 199 R HA -0.147 4.173 4.340 -0.033 0.000 0.235 199 R C 2.381 178.716 176.300 0.058 0.000 1.131 199 R CA 1.336 57.423 56.100 -0.020 0.000 0.960 199 R CB -0.490 29.770 30.300 -0.067 0.000 0.856 199 R HN 0.383 nan 8.270 nan 0.000 0.436 200 A N 0.561 123.446 122.820 0.107 0.000 1.872 200 A HA -0.216 4.084 4.320 -0.033 0.000 0.214 200 A C 1.942 179.700 177.584 0.289 0.000 1.187 200 A CA 1.724 53.883 52.037 0.205 0.000 0.614 200 A CB -0.776 18.329 19.000 0.176 0.000 0.826 200 A HN 0.494 nan 8.150 nan 0.000 0.442 201 H N 0.473 119.584 119.070 0.069 0.000 2.289 201 H HA -0.139 4.397 4.556 -0.033 0.000 0.294 201 H C 2.010 177.400 175.328 0.104 0.000 1.095 201 H CA 2.704 58.812 56.048 0.099 0.000 1.256 201 H CB -0.436 29.314 29.762 -0.020 0.000 1.359 201 H HN 0.359 nan 8.280 nan 0.000 0.487 202 A N 0.878 123.544 122.820 -0.257 0.000 1.969 202 A HA -0.107 4.193 4.320 -0.033 0.000 0.218 202 A C 2.442 179.943 177.584 -0.140 0.000 1.169 202 A CA 1.331 53.191 52.037 -0.296 0.000 0.635 202 A CB -0.355 18.592 19.000 -0.087 0.000 0.810 202 A HN 0.390 nan 8.150 nan 0.000 0.445 203 R N -0.421 120.066 120.500 -0.022 0.000 2.092 203 R HA -0.019 4.301 4.340 -0.033 0.000 0.231 203 R C 2.407 178.716 176.300 0.016 0.000 1.119 203 R CA 1.270 57.378 56.100 0.013 0.000 0.970 203 R CB -0.862 29.474 30.300 0.059 0.000 0.864 203 R HN 0.529 nan 8.270 nan 0.000 0.440 204 A N 0.575 123.425 122.820 0.050 0.000 1.873 204 A HA -0.103 4.198 4.320 -0.033 0.000 0.215 204 A C 2.420 180.048 177.584 0.074 0.000 1.186 204 A CA 1.464 53.522 52.037 0.034 0.000 0.616 204 A CB -0.601 18.437 19.000 0.064 0.000 0.823 204 A HN 0.091 nan 8.150 nan 0.000 0.442 205 V N 0.235 120.095 119.914 -0.090 0.000 2.332 205 V HA -0.250 3.850 4.120 -0.033 0.000 0.248 205 V C 2.697 178.772 176.094 -0.031 0.000 1.055 205 V CA 2.349 64.570 62.300 -0.131 0.000 1.038 205 V CB -0.892 30.754 31.823 -0.294 0.000 0.651 205 V HN 0.634 nan 8.190 nan 0.000 0.450 206 K N -0.428 119.944 120.400 -0.047 0.000 2.057 206 K HA -0.126 4.175 4.320 -0.033 0.000 0.207 206 K C 2.086 178.678 176.600 -0.013 0.000 1.049 206 K CA 1.651 57.920 56.287 -0.030 0.000 0.931 206 K CB -0.526 31.953 32.500 -0.036 0.000 0.714 206 K HN 0.430 nan 8.250 nan 0.000 0.440 207 V N 0.326 120.253 119.914 0.022 0.000 2.407 207 V HA -0.103 3.997 4.120 -0.033 0.000 0.248 207 V C 2.076 178.172 176.094 0.004 0.000 1.055 207 V CA 2.195 64.519 62.300 0.040 0.000 1.049 207 V CB -0.741 31.131 31.823 0.082 0.000 0.662 207 V HN 0.559 nan 8.190 nan 0.000 0.455 208 F N 1.431 121.243 119.950 -0.230 0.000 2.126 208 F HA -0.204 4.303 4.527 -0.033 0.000 0.299 208 F C 2.555 178.086 175.800 -0.449 0.000 1.096 208 F CA 1.682 59.257 58.000 -0.708 0.000 1.255 208 F CB -0.191 38.326 39.000 -0.805 0.000 0.997 208 F HN 0.017 nan 8.300 nan 0.000 0.479 209 R N 0.711 121.102 120.500 -0.183 0.000 2.148 209 R HA -0.117 4.204 4.340 -0.033 0.000 0.227 209 R C 1.862 178.024 176.300 -0.230 0.000 1.103 209 R CA 1.468 57.452 56.100 -0.194 0.000 0.983 209 R CB -1.005 29.253 30.300 -0.070 0.000 0.874 209 R HN 0.498 nan 8.270 nan 0.000 0.451 210 E N -0.312 119.770 120.200 -0.197 0.000 2.435 210 E HA -0.049 4.281 4.350 -0.033 0.000 0.195 210 E C 1.122 177.602 176.600 -0.201 0.000 1.029 210 E CA 1.340 57.644 56.400 -0.160 0.000 0.865 210 E CB 0.282 29.921 29.700 -0.101 0.000 0.833 210 E HN 0.449 nan 8.360 nan 0.000 0.510 211 T N -3.493 110.869 114.554 -0.319 0.000 2.993 211 T HA 0.194 4.525 4.350 -0.033 0.000 0.260 211 T C 0.331 174.770 174.700 -0.435 0.000 0.939 211 T CA -0.338 61.580 62.100 -0.303 0.000 0.886 211 T CB 0.520 69.268 68.868 -0.201 0.000 1.209 211 T HN -0.126 nan 8.240 nan 0.000 0.518 212 V N 1.770 121.240 119.914 -0.739 0.000 2.483 212 V HA 0.809 4.909 4.120 -0.033 0.000 0.297 212 V C -0.036 175.708 176.094 -0.582 0.000 1.027 212 V CA -1.065 60.776 62.300 -0.765 0.000 0.855 212 V CB 1.104 32.167 31.823 -1.266 0.000 0.995 212 V HN 0.638 nan 8.190 nan 0.000 0.424 213 K N 0.774 120.994 120.400 -0.301 0.000 2.130 213 K HA 0.623 4.923 4.320 -0.033 0.000 0.268 213 K C 0.775 177.315 176.600 -0.100 0.000 0.983 213 K CA 0.313 56.493 56.287 -0.177 0.000 0.893 213 K CB 0.474 nan 32.500 nan 0.000 1.066 213 K HN 1.812 nan 8.250 nan 0.000 0.450 214 D N -0.592 119.780 120.400 -0.047 0.000 3.059 214 D HA -0.108 4.512 4.640 -0.033 0.000 0.213 214 D C 0.861 177.199 176.300 0.065 0.000 1.144 214 D CA 1.932 55.941 54.000 0.015 0.000 0.975 214 D CB -1.716 nan 40.800 nan 0.000 1.125 214 D HN 1.635 nan 8.370 nan 0.000 0.412 215 G N -1.178 107.659 108.800 0.061 0.000 2.448 215 G HA2 0.535 4.475 3.960 -0.033 0.000 0.285 215 G HA3 0.535 4.475 3.960 -0.033 0.000 0.285 215 G C -0.128 175.030 174.900 0.430 0.000 1.176 215 G CA 0.514 45.791 45.100 0.296 0.000 0.852 215 G HN 0.701 nan 8.290 nan 0.000 0.530 216 K N 0.521 121.150 120.400 0.382 0.000 2.270 216 K HA 0.616 4.916 4.320 -0.033 0.000 0.255 216 K C -0.679 175.963 176.600 0.071 0.000 0.936 216 K CA -0.634 55.810 56.287 0.262 0.000 0.809 216 K CB 2.103 34.747 32.500 0.239 0.000 1.131 216 K HN 0.555 nan 8.250 nan 0.000 0.427 217 I N 0.911 121.381 120.570 -0.168 0.000 2.582 217 I HA 0.731 4.881 4.170 -0.033 0.000 0.292 217 I C 0.131 175.888 176.117 -0.600 0.000 1.066 217 I CA -0.256 60.739 61.300 -0.508 0.000 1.053 217 I CB 1.910 39.206 38.000 -1.173 0.000 1.241 217 I HN 0.817 nan 8.210 nan 0.000 0.421 218 G N 6.531 114.750 108.800 -0.969 0.000 3.021 218 G HA2 0.687 4.628 3.960 -0.033 0.000 0.290 218 G HA3 0.687 4.628 3.960 -0.033 0.000 0.290 218 G C -1.877 172.641 174.900 -0.636 0.000 1.291 218 G CA -0.588 43.765 45.100 -1.244 0.000 0.834 218 G HN 0.662 nan 8.290 nan 0.000 0.564 219 I N -0.982 119.230 120.570 -0.598 0.000 2.918 219 I HA 0.608 4.758 4.170 -0.033 0.000 0.301 219 I C -1.533 174.133 176.117 -0.753 0.000 1.312 219 I CA -0.912 60.047 61.300 -0.568 0.000 1.007 219 I CB 2.285 39.891 38.000 -0.657 0.000 1.281 219 I HN 0.358 nan 8.210 nan 0.000 0.440 220 V N 6.408 125.842 119.914 -0.799 0.000 2.495 220 V HA 0.547 4.648 4.120 -0.033 0.000 0.298 220 V C -1.062 174.573 176.094 -0.766 0.000 1.031 220 V CA -0.335 61.598 62.300 -0.612 0.000 0.871 220 V CB 1.665 33.332 31.823 -0.260 0.000 0.988 220 V HN 0.437 nan 8.190 nan 0.000 0.432 221 F N 3.760 123.724 119.950 0.024 0.000 2.532 221 F HA 0.498 5.005 4.527 -0.033 0.000 0.321 221 F C 0.522 176.388 175.800 0.110 0.000 1.089 221 F CA -1.248 56.781 58.000 0.049 0.000 0.926 221 F CB 1.482 40.563 39.000 0.135 0.000 1.168 221 F HN 0.555 nan 8.300 nan 0.000 0.459 222 N N 2.659 121.528 118.700 0.281 0.000 2.525 222 N HA 0.273 4.993 4.740 -0.033 0.000 0.271 222 N C -1.216 174.408 175.510 0.190 0.000 1.194 222 N CA -0.283 52.883 53.050 0.192 0.000 0.964 222 N CB 1.096 39.639 38.487 0.095 0.000 1.126 222 N HN 0.647 nan 8.380 nan 0.000 0.452 223 N N -0.335 118.494 118.700 0.216 0.000 2.308 223 N HA 0.413 5.133 4.740 -0.033 0.000 0.283 223 N C -0.948 174.678 175.510 0.194 0.000 1.105 223 N CA -0.707 52.505 53.050 0.271 0.000 0.840 223 N CB 2.377 41.160 38.487 0.492 0.000 1.633 223 N HN 0.738 nan 8.380 nan 0.000 0.476 224 G N 0.001 108.865 108.800 0.106 0.000 2.481 224 G HA2 0.393 4.334 3.960 -0.033 0.000 0.315 224 G HA3 0.393 4.334 3.960 -0.033 0.000 0.315 224 G C -1.756 173.091 174.900 -0.088 0.000 1.231 224 G CA -0.269 44.743 45.100 -0.147 0.000 0.968 224 G HN 0.428 nan 8.290 nan 0.000 0.482 225 Y N 1.922 122.154 120.300 -0.114 0.000 2.477 225 Y HA 0.599 5.130 4.550 -0.032 0.000 0.349 225 Y C -1.024 174.616 175.900 -0.434 0.000 0.977 225 Y CA -2.203 55.780 58.100 -0.195 0.000 1.214 225 Y CB -0.090 38.386 38.460 0.026 0.000 1.124 225 Y HN 0.254 nan 8.280 nan 0.000 0.521 226 F N 4.228 124.009 119.950 -0.281 0.000 2.404 226 F HA 0.473 4.981 4.527 -0.032 0.000 0.339 226 F C 0.172 175.592 175.800 -0.633 0.000 1.105 226 F CA -0.545 57.259 58.000 -0.326 0.000 1.087 226 F CB 1.073 39.993 39.000 -0.133 0.000 1.143 226 F HN 0.375 nan 8.300 nan 0.000 0.491 227 E N 3.813 123.824 120.200 -0.315 0.000 2.317 227 E HA 0.372 4.702 4.350 -0.033 0.000 0.270 227 E C -2.679 173.856 176.600 -0.108 0.000 0.885 227 E CA -2.339 53.875 56.400 -0.310 0.000 0.760 227 E CB 2.416 31.883 29.700 -0.388 0.000 1.227 227 E HN 0.212 nan 8.360 nan 0.000 0.434 228 P HA 0.062 nan 4.420 nan 0.000 0.276 228 P C -0.279 177.014 177.300 -0.011 0.000 1.244 228 P CA -0.022 63.063 63.100 -0.025 0.000 0.801 228 P CB 1.200 32.893 31.700 -0.012 0.000 1.006 229 A N 1.705 124.529 122.820 0.006 0.000 1.975 229 A HA 0.090 4.390 4.320 -0.033 0.000 0.215 229 A C 1.214 178.809 177.584 0.018 0.000 1.170 229 A CA 1.546 53.594 52.037 0.017 0.000 0.656 229 A CB -0.640 18.375 19.000 0.026 0.000 0.821 229 A HN 0.734 nan 8.150 nan 0.000 0.449 230 S N -3.218 112.493 115.700 0.018 0.000 2.732 230 S HA 0.597 5.048 4.470 -0.033 0.000 0.293 230 S C 0.338 174.946 174.600 0.013 0.000 1.159 230 S CA 0.519 58.730 58.200 0.018 0.000 0.847 230 S CB 1.178 64.391 63.200 0.022 0.000 1.169 230 S HN 0.590 nan 8.310 nan 0.000 0.501 231 E N -0.843 119.365 120.200 0.013 0.000 2.479 231 E HA 0.368 4.698 4.350 -0.033 0.000 0.193 231 E C 0.775 177.379 176.600 0.006 0.000 1.049 231 E CA 0.415 56.822 56.400 0.011 0.000 0.870 231 E CB -1.216 28.492 29.700 0.013 0.000 0.944 231 E HN 1.123 nan 8.360 nan 0.000 0.492 232 K N 1.732 122.135 120.400 0.005 0.000 2.485 232 K HA 0.100 4.400 4.320 -0.033 0.000 0.277 232 K C 1.049 177.638 176.600 -0.019 0.000 0.990 232 K CA 0.362 56.646 56.287 -0.006 0.000 0.994 232 K CB -0.264 32.237 32.500 0.001 0.000 0.906 232 K HN 0.707 nan 8.250 nan 0.000 0.488 233 E N 1.033 121.211 120.200 -0.037 0.000 2.097 233 E HA -0.312 4.018 4.350 -0.033 0.000 0.196 233 E C 1.532 178.086 176.600 -0.077 0.000 1.000 233 E CA 1.649 58.019 56.400 -0.050 0.000 0.804 233 E CB -0.019 29.645 29.700 -0.059 0.000 0.740 233 E HN 0.827 nan 8.360 nan 0.000 0.454 234 E N 1.390 121.514 120.200 -0.127 0.000 2.150 234 E HA -0.219 4.111 4.350 -0.033 0.000 0.193 234 E C 1.123 177.692 176.600 -0.052 0.000 0.985 234 E CA 1.448 57.721 56.400 -0.211 0.000 0.814 234 E CB -0.205 29.216 29.700 -0.465 0.000 0.752 234 E HN 0.288 nan 8.360 nan 0.000 0.466 235 D N 1.097 121.500 120.400 0.004 0.000 2.149 235 D HA 0.015 4.636 4.640 -0.033 0.000 0.201 235 D C 2.150 178.458 176.300 0.012 0.000 0.972 235 D CA 0.708 54.728 54.000 0.034 0.000 0.835 235 D CB -0.170 40.649 40.800 0.031 0.000 0.966 235 D HN 0.256 nan 8.370 nan 0.000 0.476 236 I N 0.250 120.821 120.570 0.002 0.000 2.252 236 I HA -0.164 3.987 4.170 -0.033 0.000 0.245 236 I C 2.472 178.601 176.117 0.019 0.000 1.102 236 I CA 0.779 62.084 61.300 0.010 0.000 1.385 236 I CB -0.062 37.945 38.000 0.011 0.000 1.064 236 I HN -0.120 nan 8.210 nan 0.000 0.414 237 R N 0.802 121.305 120.500 0.005 0.000 2.148 237 R HA -0.109 4.211 4.340 -0.033 0.000 0.227 237 R C 2.314 178.644 176.300 0.049 0.000 1.103 237 R CA 1.190 57.300 56.100 0.018 0.000 0.983 237 R CB -0.133 30.152 30.300 -0.024 0.000 0.874 237 R HN 0.374 nan 8.270 nan 0.000 0.451 238 A N 0.043 122.885 122.820 0.037 0.000 1.930 238 A HA -0.085 4.215 4.320 -0.033 0.000 0.217 238 A C 2.171 179.757 177.584 0.004 0.000 1.175 238 A CA 1.182 53.242 52.037 0.038 0.000 0.627 238 A CB -0.401 18.615 19.000 0.027 0.000 0.815 238 A HN 0.181 nan 8.150 nan 0.000 0.443 239 V N -0.173 119.735 119.914 -0.010 0.000 2.287 239 V HA -0.285 3.816 4.120 -0.033 0.000 0.248 239 V C 2.644 178.753 176.094 0.026 0.000 1.053 239 V CA 2.446 64.733 62.300 -0.022 0.000 1.027 239 V CB -0.752 31.076 31.823 0.008 0.000 0.646 239 V HN 0.617 nan 8.190 nan 0.000 0.447 240 R N -0.797 119.750 120.500 0.078 0.000 2.083 240 R HA -0.218 4.102 4.340 -0.033 0.000 0.237 240 R C 2.181 178.536 176.300 0.092 0.000 1.137 240 R CA 2.218 58.391 56.100 0.122 0.000 0.951 240 R CB -0.532 29.833 30.300 0.109 0.000 0.851 240 R HN 0.532 nan 8.270 nan 0.000 0.434 241 F N 0.156 120.080 119.950 -0.043 0.000 2.126 241 F HA -0.250 4.257 4.527 -0.033 0.000 0.299 241 F C 1.855 177.585 175.800 -0.116 0.000 1.096 241 F CA 1.470 59.422 58.000 -0.080 0.000 1.255 241 F CB -0.025 38.896 39.000 -0.132 0.000 0.997 241 F HN 0.007 nan 8.300 nan 0.000 0.479 242 M N -0.515 118.918 119.600 -0.279 0.000 2.200 242 M HA -0.156 4.304 4.480 -0.033 0.000 0.265 242 M C 2.229 178.199 176.300 -0.550 0.000 1.066 242 M CA 1.713 56.624 55.300 -0.648 0.000 1.127 242 M CB -1.836 30.012 32.600 -1.252 0.000 1.379 242 M HN 0.346 nan 8.290 nan 0.000 0.420 243 H N 0.756 119.651 119.070 -0.291 0.000 2.321 243 H HA -0.112 4.424 4.556 -0.033 0.000 0.300 243 H C 1.991 177.215 175.328 -0.174 0.000 1.087 243 H CA 2.212 58.239 56.048 -0.034 0.000 1.319 243 H CB -0.061 29.808 29.762 0.178 0.000 1.379 243 H HN 0.427 nan 8.280 nan 0.000 0.501 244 Q N -1.411 118.219 119.800 -0.283 0.000 2.135 244 Q HA -0.145 4.175 4.340 -0.033 0.000 0.204 244 Q C 1.872 177.688 176.000 -0.307 0.000 0.981 244 Q CA 1.605 57.220 55.803 -0.313 0.000 0.856 244 Q CB -0.148 28.494 28.738 -0.159 0.000 0.902 244 Q HN 0.451 nan 8.270 nan 0.000 0.425 245 F N 1.016 120.598 119.950 -0.615 0.000 2.188 245 F HA 0.046 4.554 4.527 -0.032 0.000 0.289 245 F C 1.760 177.333 175.800 -0.378 0.000 1.082 245 F CA 0.997 58.703 58.000 -0.490 0.000 1.282 245 F CB -0.243 38.275 39.000 -0.803 0.000 1.060 245 F HN -0.039 nan 8.300 nan 0.000 0.493 246 N N 0.312 118.587 118.700 -0.709 0.000 2.354 246 N HA -0.078 4.642 4.740 -0.033 0.000 0.179 246 N C 0.091 175.189 175.510 -0.687 0.000 1.021 246 N CA 0.400 52.791 53.050 -1.098 0.000 0.887 246 N CB -0.114 37.978 38.487 -0.658 0.000 0.974 246 N HN 0.255 nan 8.380 nan 0.000 0.437 247 N N 0.492 118.957 118.700 -0.391 0.000 2.538 247 N HA 0.035 4.755 4.740 -0.033 0.000 0.292 247 N C 1.156 176.448 175.510 -0.364 0.000 1.262 247 N CA -0.433 52.456 53.050 -0.269 0.000 0.976 247 N CB -0.122 38.230 38.487 -0.224 0.000 1.161 247 N HN 0.080 nan 8.380 nan 0.000 0.598 248 Y N -0.821 119.394 120.300 -0.141 0.000 2.228 248 Y HA -0.019 4.511 4.550 -0.033 0.000 0.285 248 Y C -1.201 174.420 175.900 -0.465 0.000 1.178 248 Y CA 0.998 58.834 58.100 -0.441 0.000 1.202 248 Y CB -2.268 36.063 38.460 -0.214 0.000 0.974 248 Y HN 0.438 nan 8.280 nan 0.000 0.527 249 P HA -0.183 nan 4.420 nan 0.000 0.219 249 P C 1.848 179.017 177.300 -0.218 0.000 1.146 249 P CA 1.321 64.283 63.100 -0.229 0.000 0.808 249 P CB -0.121 31.407 31.700 -0.287 0.000 0.779 250 L N -1.887 119.158 121.223 -0.297 0.000 2.127 250 L HA -0.137 4.184 4.340 -0.033 0.000 0.211 250 L C 1.670 178.245 176.870 -0.492 0.000 1.089 250 L CA 2.058 56.699 54.840 -0.332 0.000 0.757 250 L CB -0.979 40.803 42.059 -0.462 0.000 0.899 250 L HN -0.114 nan 8.230 nan 0.000 0.434 251 F N -2.355 117.457 119.950 -0.230 0.000 2.653 251 F HA 0.177 4.684 4.527 -0.033 0.000 0.288 251 F C 1.968 177.595 175.800 -0.288 0.000 1.121 251 F CA 0.165 58.026 58.000 -0.232 0.000 1.384 251 F CB -0.183 38.654 39.000 -0.272 0.000 1.115 251 F HN -0.148 nan 8.300 nan 0.000 0.599 252 L N -0.349 120.705 121.223 -0.282 0.000 2.270 252 L HA -0.057 4.263 4.340 -0.033 0.000 0.210 252 L C 1.880 178.466 176.870 -0.475 0.000 1.104 252 L CA 0.712 55.312 54.840 -0.401 0.000 0.804 252 L CB -0.449 41.211 42.059 -0.664 0.000 0.937 252 L HN 0.153 nan 8.230 nan 0.000 0.450 253 N N 0.085 118.620 118.700 -0.274 0.000 2.058 253 N HA -0.126 4.594 4.740 -0.033 0.000 0.191 253 N C -0.965 174.544 175.510 -0.003 0.000 1.037 253 N CA 1.445 54.529 53.050 0.057 0.000 0.848 253 N CB -0.557 38.023 38.487 0.155 0.000 1.021 253 N HN 0.044 nan 8.380 nan 0.000 0.422 254 P HA -0.134 nan 4.420 nan 0.000 0.214 254 P C 1.212 178.459 177.300 -0.089 0.000 1.163 254 P CA 1.254 64.246 63.100 -0.179 0.000 0.889 254 P CB 0.021 31.518 31.700 -0.339 0.000 0.790 255 I N -2.800 117.712 120.570 -0.097 0.000 2.179 255 I HA -0.271 3.879 4.170 -0.033 0.000 0.242 255 I C 2.161 178.149 176.117 -0.215 0.000 1.088 255 I CA 1.731 62.941 61.300 -0.150 0.000 1.357 255 I CB -0.567 37.317 38.000 -0.194 0.000 1.051 255 I HN -0.055 nan 8.210 nan 0.000 0.409 256 Y N -0.020 120.271 120.300 -0.016 0.000 2.448 256 Y HA 0.079 4.609 4.550 -0.033 0.000 0.289 256 Y C 2.187 178.150 175.900 0.104 0.000 1.114 256 Y CA 0.604 58.746 58.100 0.071 0.000 1.235 256 Y CB 0.118 38.675 38.460 0.162 0.000 1.045 256 Y HN -0.015 nan 8.280 nan 0.000 0.554 257 R N -1.511 119.122 120.500 0.222 0.000 2.487 257 R HA 0.296 4.616 4.340 -0.033 0.000 0.272 257 R C 1.067 177.419 176.300 0.087 0.000 0.928 257 R CA 0.583 56.785 56.100 0.170 0.000 1.077 257 R CB 0.968 31.395 30.300 0.211 0.000 1.265 257 R HN 0.225 nan 8.270 nan 0.000 0.537 258 G N 1.768 110.594 108.800 0.043 0.000 2.136 258 G HA2 -0.243 3.698 3.960 -0.033 0.000 0.242 258 G HA3 -0.243 3.698 3.960 -0.033 0.000 0.242 258 G C -0.448 174.456 174.900 0.007 0.000 0.989 258 G CA 0.509 45.616 45.100 0.012 0.000 0.682 258 G HN 0.365 nan 8.290 nan 0.000 0.522 259 D N -2.029 118.371 120.400 -0.001 0.000 2.671 259 D HA 0.489 5.109 4.640 -0.033 0.000 0.273 259 D C -0.308 175.959 176.300 -0.055 0.000 1.264 259 D CA -0.647 53.366 54.000 0.021 0.000 0.788 259 D CB 0.533 41.402 40.800 0.115 0.000 1.324 259 D HN -0.042 nan 8.370 nan 0.000 0.424 260 Y N 0.395 120.773 120.300 0.131 0.000 2.357 260 Y HA 0.300 4.830 4.550 -0.033 0.000 0.340 260 Y C -1.408 174.518 175.900 0.044 0.000 1.260 260 Y CA -0.966 57.156 58.100 0.037 0.000 1.425 260 Y CB -0.097 38.339 38.460 -0.041 0.000 1.326 260 Y HN 0.098 nan 8.280 nan 0.000 0.580 261 P HA -0.022 nan 4.420 nan 0.000 0.269 261 P C 0.303 177.673 177.300 0.117 0.000 1.215 261 P CA 0.047 63.224 63.100 0.129 0.000 0.780 261 P CB 0.534 32.279 31.700 0.074 0.000 0.898 262 E N 2.113 122.371 120.200 0.097 0.000 2.153 262 E HA -0.147 4.184 4.350 -0.033 0.000 0.194 262 E C 1.111 177.761 176.600 0.083 0.000 0.988 262 E CA 1.216 57.665 56.400 0.083 0.000 0.811 262 E CB -0.693 29.048 29.700 0.068 0.000 0.746 262 E HN 0.358 nan 8.360 nan 0.000 0.466 263 L N 0.876 122.161 121.223 0.104 0.000 2.341 263 L HA -0.005 4.315 4.340 -0.033 0.000 0.214 263 L C 2.367 179.380 176.870 0.237 0.000 1.115 263 L CA -0.003 54.942 54.840 0.174 0.000 0.820 263 L CB 0.015 42.214 42.059 0.233 0.000 0.944 263 L HN 0.040 nan 8.230 nan 0.000 0.452 264 V N 0.371 120.360 119.914 0.126 0.000 2.307 264 V HA -0.264 3.836 4.120 -0.033 0.000 0.245 264 V C 2.394 178.489 176.094 0.000 0.000 1.045 264 V CA 1.629 63.993 62.300 0.107 0.000 1.024 264 V CB -0.279 31.593 31.823 0.081 0.000 0.651 264 V HN 0.340 nan 8.190 nan 0.000 0.449 265 L N -0.179 121.031 121.223 -0.021 0.000 2.083 265 L HA -0.209 4.112 4.340 -0.033 0.000 0.209 265 L C 2.596 179.395 176.870 -0.117 0.000 1.083 265 L CA 1.911 56.687 54.840 -0.107 0.000 0.752 265 L CB -0.561 41.493 42.059 -0.009 0.000 0.899 265 L HN 0.445 nan 8.230 nan 0.000 0.433 266 E N 0.108 120.296 120.200 -0.020 0.000 2.058 266 E HA -0.282 4.049 4.350 -0.033 0.000 0.194 266 E C 2.152 178.727 176.600 -0.043 0.000 0.997 266 E CA 1.487 57.873 56.400 -0.023 0.000 0.801 266 E CB -0.106 29.613 29.700 0.031 0.000 0.746 266 E HN 0.365 nan 8.360 nan 0.000 0.450 267 F N 0.572 120.432 119.950 -0.149 0.000 2.113 267 F HA 0.009 4.516 4.527 -0.033 0.000 0.297 267 F C 1.644 177.207 175.800 -0.395 0.000 1.103 267 F CA 1.778 59.650 58.000 -0.213 0.000 1.248 267 F CB -0.145 38.812 39.000 -0.071 0.000 0.999 267 F HN 0.047 nan 8.300 nan 0.000 0.475 268 A N -0.573 121.820 122.820 -0.711 0.000 2.603 268 A HA 0.277 4.577 4.320 -0.033 0.000 0.277 268 A C 1.881 178.815 177.584 -1.083 0.000 1.158 268 A CA -0.300 50.991 52.037 -1.244 0.000 0.962 268 A CB -0.543 17.459 19.000 -1.663 0.000 1.189 268 A HN 0.300 nan 8.150 nan 0.000 0.552 269 R N 0.217 120.273 120.500 -0.740 0.000 2.120 269 R HA -0.108 4.212 4.340 -0.033 0.000 0.234 269 R C 1.622 177.585 176.300 -0.561 0.000 1.123 269 R CA 1.386 57.156 56.100 -0.551 0.000 0.975 269 R CB 0.046 30.161 30.300 -0.309 0.000 0.866 269 R HN 0.450 nan 8.270 nan 0.000 0.446 270 E N -0.302 119.443 120.200 -0.758 0.000 2.347 270 E HA -0.151 4.179 4.350 -0.033 0.000 0.196 270 E C 0.940 177.164 176.600 -0.626 0.000 1.008 270 E CA 0.890 56.913 56.400 -0.628 0.000 0.852 270 E CB 0.140 29.465 29.700 -0.625 0.000 0.783 270 E HN 0.413 nan 8.360 nan 0.000 0.505 271 Y N -0.454 119.430 120.300 -0.692 0.000 2.510 271 Y HA 0.199 4.729 4.550 -0.033 0.000 0.273 271 Y C 1.245 176.902 175.900 -0.405 0.000 1.119 271 Y CA -0.121 57.513 58.100 -0.777 0.000 1.286 271 Y CB -0.111 37.803 38.460 -0.910 0.000 1.061 271 Y HN -0.129 nan 8.280 nan 0.000 0.542 272 L N 2.036 123.062 121.223 -0.329 0.000 2.418 272 L HA 0.268 4.588 4.340 -0.033 0.000 0.265 272 L C -2.075 174.720 176.870 -0.124 0.000 1.143 272 L CA -2.023 52.649 54.840 -0.280 0.000 0.809 272 L CB 0.537 42.235 42.059 -0.603 0.000 1.124 272 L HN -0.131 nan 8.230 nan 0.000 0.456 273 P HA -0.013 nan 4.420 nan 0.000 0.269 273 P C -0.790 176.549 177.300 0.066 0.000 1.209 273 P CA -0.301 62.805 63.100 0.010 0.000 0.776 273 P CB 0.365 32.068 31.700 0.004 0.000 0.876 274 E N 2.774 123.005 120.200 0.051 0.000 2.694 274 E HA -0.136 4.194 4.350 -0.033 0.000 0.250 274 E C 0.121 176.741 176.600 0.033 0.000 0.963 274 E CA 0.442 56.867 56.400 0.042 0.000 0.949 274 E CB -0.531 29.183 29.700 0.024 0.000 0.911 274 E HN 0.351 nan 8.360 nan 0.000 0.500 275 N N 2.254 120.955 118.700 0.001 0.000 2.776 275 N HA -0.297 4.423 4.740 -0.033 0.000 0.250 275 N C 0.339 175.792 175.510 -0.095 0.000 1.112 275 N CA 1.239 54.247 53.050 -0.070 0.000 0.733 275 N CB -2.170 36.297 38.487 -0.033 0.000 1.097 275 N HN 0.683 nan 8.380 nan 0.000 0.558 276 Y N 0.125 120.372 120.300 -0.088 0.000 2.241 276 Y HA -0.088 4.443 4.550 -0.033 0.000 0.286 276 Y C 2.062 177.985 175.900 0.039 0.000 1.166 276 Y CA 1.776 59.763 58.100 -0.188 0.000 1.203 276 Y CB -0.304 37.886 38.460 -0.450 0.000 0.977 276 Y HN 0.138 nan 8.280 nan 0.000 0.529 277 K N 0.350 120.225 120.400 -0.875 0.000 2.365 277 K HA -0.128 4.172 4.320 -0.033 0.000 0.199 277 K C 0.952 177.447 176.600 -0.176 0.000 1.045 277 K CA 1.068 57.027 56.287 -0.548 0.000 0.962 277 K CB -0.120 31.999 32.500 -0.635 0.000 0.759 277 K HN 0.356 nan 8.250 nan 0.000 0.469 278 D N 1.370 121.698 120.400 -0.120 0.000 2.182 278 D HA -0.162 4.459 4.640 -0.033 0.000 0.201 278 D C 0.997 177.307 176.300 0.017 0.000 0.986 278 D CA 1.124 55.101 54.000 -0.038 0.000 0.847 278 D CB -0.057 40.731 40.800 -0.020 0.000 0.942 278 D HN 0.239 nan 8.370 nan 0.000 0.467 279 D N -0.569 119.885 120.400 0.089 0.000 2.355 279 D HA -0.010 4.610 4.640 -0.033 0.000 0.218 279 D C 1.866 178.203 176.300 0.063 0.000 1.004 279 D CA 0.068 54.131 54.000 0.105 0.000 0.880 279 D CB 0.117 41.045 40.800 0.214 0.000 0.911 279 D HN 0.169 nan 8.370 nan 0.000 0.528 280 M N 0.696 120.330 119.600 0.057 0.000 2.254 280 M HA -0.094 4.366 4.480 -0.033 0.000 0.265 280 M C 2.311 178.610 176.300 -0.000 0.000 1.066 280 M CA 0.794 56.110 55.300 0.026 0.000 1.123 280 M CB -0.702 31.906 32.600 0.014 0.000 1.388 280 M HN 0.011 nan 8.290 nan 0.000 0.425 281 S N 0.141 115.839 115.700 -0.002 0.000 2.402 281 S HA -0.145 4.305 4.470 -0.033 0.000 0.229 281 S C 1.603 176.197 174.600 -0.010 0.000 1.021 281 S CA 1.337 59.533 58.200 -0.007 0.000 0.974 281 S CB -0.175 63.020 63.200 -0.007 0.000 0.800 281 S HN 0.417 nan 8.310 nan 0.000 0.484 282 E N 1.321 121.517 120.200 -0.008 0.000 2.152 282 E HA 0.144 4.474 4.350 -0.033 0.000 0.192 282 E C 1.863 178.451 176.600 -0.021 0.000 0.983 282 E CA 1.006 57.397 56.400 -0.015 0.000 0.818 282 E CB -0.445 29.249 29.700 -0.010 0.000 0.758 282 E HN 0.613 nan 8.360 nan 0.000 0.467 283 I N 1.068 121.629 120.570 -0.015 0.000 2.361 283 I HA -0.272 3.878 4.170 -0.033 0.000 0.251 283 I C 1.626 177.738 176.117 -0.008 0.000 1.133 283 I CA 1.133 62.430 61.300 -0.005 0.000 1.413 283 I CB -0.149 37.837 38.000 -0.023 0.000 1.073 283 I HN 0.115 nan 8.210 nan 0.000 0.424 284 Q N 0.689 120.470 119.800 -0.031 0.000 2.431 284 Q HA -0.067 4.253 4.340 -0.033 0.000 0.210 284 Q C 0.314 176.274 176.000 -0.066 0.000 0.958 284 Q CA -0.067 55.702 55.803 -0.057 0.000 0.957 284 Q CB -0.237 28.479 28.738 -0.037 0.000 1.007 284 Q HN 0.289 nan 8.270 nan 0.000 0.511 285 E N 2.776 122.941 120.200 -0.059 0.000 2.694 285 E HA -0.127 4.203 4.350 -0.033 0.000 0.250 285 E C -0.258 176.290 176.600 -0.086 0.000 0.963 285 E CA 0.331 56.687 56.400 -0.073 0.000 0.949 285 E CB 0.368 30.007 29.700 -0.101 0.000 0.911 285 E HN -0.108 nan 8.360 nan 0.000 0.500 286 K N 5.771 126.131 120.400 -0.068 0.000 2.447 286 K HA 0.050 4.350 4.320 -0.033 0.000 0.281 286 K C 0.074 176.639 176.600 -0.058 0.000 1.031 286 K CA -0.089 56.161 56.287 -0.062 0.000 1.019 286 K CB -0.088 32.404 32.500 -0.013 0.000 0.918 286 K HN 0.645 nan 8.250 nan 0.000 0.476 287 I N 0.539 121.069 120.570 -0.067 0.000 2.822 287 I HA 0.292 4.442 4.170 -0.033 0.000 0.312 287 I C 0.144 176.277 176.117 0.026 0.000 1.011 287 I CA -0.752 60.517 61.300 -0.052 0.000 1.105 287 I CB 1.455 39.414 38.000 -0.068 0.000 1.291 287 I HN 0.412 nan 8.210 nan 0.000 0.474 288 D N 2.166 122.583 120.400 0.027 0.000 2.324 288 D HA 0.173 4.793 4.640 -0.033 0.000 0.212 288 D C -0.110 176.395 176.300 0.343 0.000 0.984 288 D CA 1.265 55.377 54.000 0.186 0.000 0.885 288 D CB 0.435 41.385 40.800 0.250 0.000 0.996 288 D HN 0.560 nan 8.370 nan 0.000 0.505 289 F N -1.311 118.727 119.950 0.147 0.000 2.686 289 F HA 0.595 5.103 4.527 -0.031 0.000 0.311 289 F C -1.458 174.454 175.800 0.186 0.000 1.128 289 F CA -1.412 56.714 58.000 0.209 0.000 0.946 289 F CB 1.203 40.402 39.000 0.332 0.000 1.336 289 F HN -0.401 nan 8.300 nan 0.000 0.457 290 V N 1.908 122.049 119.914 0.378 0.000 2.384 290 V HA 0.715 4.815 4.120 -0.033 0.000 0.287 290 V C 0.343 176.675 176.094 0.396 0.000 1.020 290 V CA -0.489 61.968 62.300 0.263 0.000 0.850 290 V CB 1.246 33.230 31.823 0.269 0.000 0.987 290 V HN 1.144 nan 8.190 nan 0.000 0.436 291 G N 5.243 114.199 108.800 0.260 0.000 2.353 291 G HA2 0.620 4.560 3.960 -0.033 0.000 0.284 291 G HA3 0.620 4.560 3.960 -0.033 0.000 0.284 291 G C -0.788 174.235 174.900 0.205 0.000 1.172 291 G CA -0.428 44.834 45.100 0.269 0.000 0.854 291 G HN 0.593 nan 8.290 nan 0.000 0.485 292 L N 2.638 124.013 121.223 0.254 0.000 2.333 292 L HA 0.357 4.678 4.340 -0.033 0.000 0.280 292 L C -0.663 176.361 176.870 0.258 0.000 1.004 292 L CA -1.176 53.837 54.840 0.289 0.000 0.820 292 L CB 1.801 44.044 42.059 0.307 0.000 1.247 292 L HN 0.365 nan 8.230 nan 0.000 0.416 293 N N 2.323 121.180 118.700 0.262 0.000 2.498 293 N HA 0.450 5.171 4.740 -0.033 0.000 0.287 293 N C -1.286 174.434 175.510 0.350 0.000 1.097 293 N CA -0.201 53.002 53.050 0.255 0.000 0.973 293 N CB 1.603 40.244 38.487 0.257 0.000 1.153 293 N HN 0.429 nan 8.380 nan 0.000 0.472 294 Y N 1.183 121.558 120.300 0.124 0.000 2.479 294 Y HA 0.349 4.879 4.550 -0.033 0.000 0.338 294 Y C -0.999 174.912 175.900 0.018 0.000 1.055 294 Y CA -0.534 57.673 58.100 0.179 0.000 1.023 294 Y CB 0.891 39.485 38.460 0.223 0.000 1.287 294 Y HN 0.615 nan 8.280 nan 0.000 0.447 295 Y N 1.674 121.558 120.300 -0.693 0.000 2.844 295 Y HA 0.282 4.813 4.550 -0.031 0.000 0.256 295 Y C 0.656 176.370 175.900 -0.310 0.000 1.134 295 Y CA 0.454 58.410 58.100 -0.239 0.000 1.209 295 Y CB 0.951 39.370 38.460 -0.069 0.000 1.418 295 Y HN 0.552 nan 8.280 nan 0.000 0.459 296 S N -0.680 114.700 115.700 -0.533 0.000 2.671 296 S HA 0.834 5.285 4.470 -0.033 0.000 0.277 296 S C -0.450 173.932 174.600 -0.363 0.000 1.165 296 S CA -0.415 57.631 58.200 -0.257 0.000 0.822 296 S CB 1.797 64.893 63.200 -0.174 0.000 1.150 296 S HN 0.274 nan 8.310 nan 0.000 0.479 297 G N -0.335 108.291 108.800 -0.290 0.000 2.537 297 G HA2 0.733 4.673 3.960 -0.033 0.000 0.308 297 G HA3 0.733 4.673 3.960 -0.033 0.000 0.308 297 G C -1.551 172.960 174.900 -0.650 0.000 1.237 297 G CA -0.634 44.279 45.100 -0.311 0.000 0.968 297 G HN 0.723 nan 8.290 nan 0.000 0.481 298 H N -0.465 118.544 119.070 -0.103 0.000 2.996 298 H HA 0.396 4.932 4.556 -0.032 0.000 0.368 298 H C -1.408 173.966 175.328 0.076 0.000 1.185 298 H CA -0.551 55.552 56.048 0.092 0.000 1.160 298 H CB 2.557 32.523 29.762 0.340 0.000 1.820 298 H HN 0.437 nan 8.280 nan 0.000 0.547 299 L N 3.065 124.433 121.223 0.243 0.000 2.307 299 L HA 0.499 4.820 4.340 -0.033 0.000 0.284 299 L C -0.487 176.460 176.870 0.128 0.000 1.023 299 L CA -0.604 54.309 54.840 0.121 0.000 0.810 299 L CB 1.138 43.248 42.059 0.085 0.000 1.231 299 L HN 0.497 nan 8.230 nan 0.000 0.423 300 V N 2.063 122.001 119.914 0.040 0.000 3.040 300 V HA 0.851 4.951 4.120 -0.033 0.000 0.312 300 V C -1.167 174.904 176.094 -0.037 0.000 1.115 300 V CA -0.792 61.472 62.300 -0.059 0.000 0.998 300 V CB 1.946 33.651 31.823 -0.196 0.000 1.042 300 V HN 0.904 nan 8.190 nan 0.000 0.433 301 K N 2.159 122.528 120.400 -0.052 0.000 2.532 301 K HA 0.629 4.929 4.320 -0.033 0.000 0.265 301 K C -1.126 175.480 176.600 0.011 0.000 0.948 301 K CA -0.713 55.576 56.287 0.004 0.000 0.842 301 K CB 2.219 34.728 32.500 0.015 0.000 1.392 301 K HN 0.713 nan 8.250 nan 0.000 0.436 302 F N 2.287 122.188 119.950 -0.082 0.000 2.602 302 F HA 0.191 4.698 4.527 -0.033 0.000 0.367 302 F C -0.383 175.371 175.800 -0.076 0.000 1.126 302 F CA 0.885 58.830 58.000 -0.092 0.000 1.321 302 F CB 0.682 39.638 39.000 -0.074 0.000 1.094 302 F HN 0.739 nan 8.300 nan 0.000 0.594 303 D N 7.259 127.104 120.400 -0.925 0.000 2.452 303 D HA 0.274 4.894 4.640 -0.033 0.000 0.226 303 D C -2.457 173.325 176.300 -0.864 0.000 1.366 303 D CA -1.778 51.802 54.000 -0.701 0.000 0.986 303 D CB 1.918 42.523 40.800 -0.326 0.000 1.420 303 D HN 0.136 nan 8.370 nan 0.000 0.583 304 P HA 0.007 nan 4.420 nan 0.000 0.230 304 P C 0.640 177.781 177.300 -0.265 0.000 1.158 304 P CA 0.769 63.552 63.100 -0.529 0.000 0.769 304 P CB 0.340 31.889 31.700 -0.252 0.000 0.807 305 D N -1.078 119.184 120.400 -0.229 0.000 2.327 305 D HA 0.080 4.700 4.640 -0.033 0.000 0.205 305 D C 0.981 177.215 176.300 -0.111 0.000 0.989 305 D CA -0.026 53.897 54.000 -0.129 0.000 0.873 305 D CB -0.659 40.086 40.800 -0.093 0.000 0.955 305 D HN 0.004 nan 8.370 nan 0.000 0.515 309 K N -0.758 119.440 120.400 -0.337 0.000 3.251 309 K HA -0.136 4.164 4.320 -0.033 0.000 0.282 309 K C -0.615 175.777 176.600 -0.348 0.000 1.201 309 K CA 0.997 57.070 56.287 -0.356 0.000 0.827 309 K CB -2.085 30.286 32.500 -0.214 0.000 1.286 309 K HN 0.618 nan 8.250 nan 0.000 0.503 310 V N 0.293 120.025 119.914 -0.303 0.000 2.686 310 V HA 0.430 4.530 4.120 -0.033 0.000 0.306 310 V C -0.228 175.734 176.094 -0.221 0.000 1.065 310 V CA -0.785 61.362 62.300 -0.254 0.000 0.894 310 V CB 2.223 33.887 31.823 -0.265 0.000 1.004 310 V HN 0.151 nan 8.190 nan 0.000 0.424 311 S N 3.145 118.726 115.700 -0.197 0.000 2.521 311 S HA 0.769 5.219 4.470 -0.033 0.000 0.295 311 S C -0.714 173.813 174.600 -0.123 0.000 1.098 311 S CA -0.433 57.709 58.200 -0.097 0.000 0.999 311 S CB 1.292 64.469 63.200 -0.039 0.000 1.034 311 S HN 0.441 nan 8.310 nan 0.000 0.483 312 F N 1.658 121.627 119.950 0.032 0.000 2.410 312 F HA 0.475 4.982 4.527 -0.033 0.000 0.334 312 F C 0.613 176.451 175.800 0.063 0.000 1.134 312 F CA -0.255 57.789 58.000 0.073 0.000 1.227 312 F CB 0.731 39.785 39.000 0.089 0.000 1.194 312 F HN 0.270 nan 8.300 nan 0.000 0.571 313 V N 2.713 122.777 119.914 0.250 0.000 2.638 313 V HA 0.400 4.501 4.120 -0.033 0.000 0.306 313 V C -0.589 175.605 176.094 0.167 0.000 1.052 313 V CA -0.637 61.762 62.300 0.164 0.000 0.885 313 V CB 1.622 33.503 31.823 0.097 0.000 0.999 313 V HN 0.848 nan 8.190 nan 0.000 0.424 314 E N 4.818 125.100 120.200 0.137 0.000 2.383 314 E HA 0.432 4.762 4.350 -0.033 0.000 0.264 314 E C -0.261 176.399 176.600 0.099 0.000 1.050 314 E CA -0.323 56.152 56.400 0.124 0.000 0.896 314 E CB 0.857 30.618 29.700 0.102 0.000 0.982 314 E HN 0.734 nan 8.360 nan 0.000 0.424 315 R N 1.668 122.226 120.500 0.096 0.000 2.930 315 R HA 0.136 4.456 4.340 -0.033 0.000 0.257 315 R C 0.129 176.474 176.300 0.075 0.000 1.107 315 R CA -0.837 55.310 56.100 0.079 0.000 0.999 315 R CB 0.753 31.098 30.300 0.075 0.000 1.209 315 R HN 0.581 nan 8.270 nan 0.000 0.486 316 D N 0.739 121.179 120.400 0.067 0.000 1.711 316 D HA -0.003 4.618 4.640 -0.033 0.000 0.300 316 D C -0.070 176.277 176.300 0.078 0.000 1.097 316 D CA 0.928 54.968 54.000 0.066 0.000 0.964 316 D CB -0.076 40.758 40.800 0.057 0.000 1.518 316 D HN 0.345 nan 8.370 nan 0.000 0.541 317 L N -1.196 120.074 121.223 0.079 0.000 1.129 317 L HA -0.171 4.149 4.340 -0.033 0.000 0.369 317 L C -2.117 174.820 176.870 0.112 0.000 1.005 317 L CA -0.563 54.335 54.840 0.096 0.000 1.201 317 L CB -1.293 40.828 42.059 0.103 0.000 0.072 317 L HN 0.358 nan 8.230 nan 0.000 0.259 318 P HA 0.176 nan 4.420 nan 0.000 0.268 318 P C -0.784 176.627 177.300 0.186 0.000 1.208 318 P CA 0.248 63.441 63.100 0.155 0.000 0.777 318 P CB 0.729 32.534 31.700 0.175 0.000 0.875 319 K N 0.162 120.671 120.400 0.182 0.000 2.443 319 K HA 0.467 4.768 4.320 -0.033 0.000 0.251 319 K C 0.462 177.137 176.600 0.126 0.000 0.972 319 K CA -0.691 55.691 56.287 0.159 0.000 0.833 319 K CB 1.916 34.483 32.500 0.112 0.000 1.317 319 K HN 0.471 nan 8.250 nan 0.000 0.441 320 T N -2.224 112.309 114.554 -0.035 0.000 2.814 320 T HA 0.292 4.622 4.350 -0.033 0.000 0.284 320 T C 1.316 175.818 174.700 -0.331 0.000 0.998 320 T CA -0.175 61.689 62.100 -0.394 0.000 0.935 320 T CB 1.013 69.425 68.868 -0.760 0.000 1.167 320 T HN 0.561 nan 8.240 nan 0.000 0.545 321 A N 0.138 122.678 122.820 -0.468 0.000 2.186 321 A HA 0.015 4.315 4.320 -0.033 0.000 0.219 321 A C 2.131 179.489 177.584 -0.376 0.000 1.159 321 A CA 1.039 52.883 52.037 -0.322 0.000 0.680 321 A CB -0.927 17.891 19.000 -0.303 0.000 0.787 321 A HN 0.754 nan 8.150 nan 0.000 0.467 322 M N -2.027 117.215 119.600 -0.597 0.000 2.541 322 M HA 0.163 4.623 4.480 -0.033 0.000 0.252 322 M C 1.519 177.556 176.300 -0.439 0.000 1.125 322 M CA 1.010 55.862 55.300 -0.747 0.000 1.091 322 M CB -0.798 30.710 32.600 -1.821 0.000 1.420 322 M HN 0.780 nan 8.290 nan 0.000 0.486 323 G N -0.046 108.613 108.800 -0.236 0.000 2.141 323 G HA2 -0.181 3.760 3.960 -0.033 0.000 0.242 323 G HA3 -0.181 3.760 3.960 -0.033 0.000 0.242 323 G C -0.648 174.364 174.900 0.186 0.000 0.982 323 G CA -0.383 44.717 45.100 0.000 0.000 0.662 323 G HN 0.399 nan 8.290 nan 0.000 0.527 324 W N 2.101 123.405 121.300 0.006 0.000 2.335 324 W HA 0.580 5.220 4.660 -0.034 0.000 0.306 324 W C 0.534 177.075 176.519 0.038 0.000 1.216 324 W CA -1.743 55.613 57.345 0.018 0.000 1.237 324 W CB 0.053 29.531 29.460 0.030 0.000 1.243 324 W HN 0.253 nan 8.180 nan 0.000 0.493 325 E N 2.929 123.262 120.200 0.222 0.000 2.417 325 E HA 0.069 4.399 4.350 -0.033 0.000 0.261 325 E C 0.028 176.767 176.600 0.232 0.000 1.000 325 E CA 0.041 56.546 56.400 0.174 0.000 0.919 325 E CB 0.779 30.535 29.700 0.094 0.000 0.955 325 E HN 0.259 nan 8.360 nan 0.000 0.455 326 I N 3.735 124.483 120.570 0.298 0.000 2.421 326 I HA 0.007 4.158 4.170 -0.033 0.000 0.291 326 I C -0.326 175.959 176.117 0.281 0.000 1.089 326 I CA -0.166 61.374 61.300 0.399 0.000 1.354 326 I CB 0.335 38.605 38.000 0.450 0.000 1.413 326 I HN 0.258 nan 8.210 nan 0.000 0.513 327 V N 8.419 128.521 119.914 0.314 0.000 2.462 327 V HA 0.170 4.270 4.120 -0.033 0.000 0.257 327 V C -1.770 174.438 176.094 0.189 0.000 0.944 327 V CA -0.898 61.549 62.300 0.244 0.000 0.903 327 V CB 0.848 32.845 31.823 0.291 0.000 1.128 327 V HN 0.571 nan 8.190 nan 0.000 0.486 328 P HA -0.184 nan 4.420 nan 0.000 0.218 328 P C 1.546 178.697 177.300 -0.248 0.000 1.146 328 P CA 1.119 63.869 63.100 -0.583 0.000 0.813 328 P CB 0.268 31.594 31.700 -0.623 0.000 0.778 329 E N -0.259 119.890 120.200 -0.085 0.000 2.515 329 E HA -0.049 4.281 4.350 -0.033 0.000 0.201 329 E C 1.799 178.304 176.600 -0.159 0.000 1.071 329 E CA 1.187 57.560 56.400 -0.045 0.000 0.880 329 E CB -1.228 28.480 29.700 0.012 0.000 0.828 329 E HN 0.219 nan 8.360 nan 0.000 0.540 330 G N 1.635 110.300 108.800 -0.225 0.000 2.430 330 G HA2 -0.133 3.808 3.960 -0.033 0.000 0.216 330 G HA3 -0.133 3.808 3.960 -0.033 0.000 0.216 330 G C 1.541 176.028 174.900 -0.688 0.000 1.146 330 G CA 0.299 45.124 45.100 -0.458 0.000 0.793 330 G HN 0.331 nan 8.290 nan 0.000 0.537 331 I N -0.630 119.457 120.570 -0.804 0.000 2.546 331 I HA -0.034 4.117 4.170 -0.033 0.000 0.255 331 I C 2.323 178.387 176.117 -0.089 0.000 1.163 331 I CA 0.769 61.771 61.300 -0.497 0.000 1.457 331 I CB 0.051 37.984 38.000 -0.111 0.000 1.092 331 I HN 0.325 nan 8.210 nan 0.000 0.434 332 Y N 0.085 120.298 120.300 -0.145 0.000 2.153 332 Y HA -0.289 4.241 4.550 -0.032 0.000 0.289 332 Y C 2.169 178.028 175.900 -0.068 0.000 1.127 332 Y CA 1.668 59.726 58.100 -0.070 0.000 1.131 332 Y CB -1.002 37.425 38.460 -0.055 0.000 0.995 332 Y HN 0.324 nan 8.280 nan 0.000 0.505 333 W N 0.633 121.658 121.300 -0.459 0.000 2.325 333 W HA -0.264 4.376 4.660 -0.034 0.000 0.299 333 W C 2.015 178.351 176.519 -0.306 0.000 1.215 333 W CA 2.329 59.358 57.345 -0.526 0.000 1.244 333 W CB -0.395 28.663 29.460 -0.672 0.000 1.140 333 W HN 0.245 nan 8.180 nan 0.000 0.523 334 I N 0.030 120.603 120.570 0.005 0.000 2.500 334 I HA -0.143 4.007 4.170 -0.033 0.000 0.252 334 I C 2.134 178.216 176.117 -0.058 0.000 1.142 334 I CA 1.378 62.748 61.300 0.117 0.000 1.451 334 I CB -0.490 37.747 38.000 0.394 0.000 1.093 334 I HN -0.033 nan 8.210 nan 0.000 0.430 335 L N -0.147 120.999 121.223 -0.127 0.000 2.056 335 L HA -0.151 4.169 4.340 -0.033 0.000 0.207 335 L C 2.462 179.178 176.870 -0.257 0.000 1.078 335 L CA 0.957 55.715 54.840 -0.137 0.000 0.749 335 L CB -0.705 41.316 42.059 -0.065 0.000 0.901 335 L HN 0.049 nan 8.230 nan 0.000 0.433 336 K N 0.309 120.447 120.400 -0.437 0.000 2.025 336 K HA -0.172 4.128 4.320 -0.033 0.000 0.207 336 K C 2.121 178.458 176.600 -0.439 0.000 1.049 336 K CA 1.194 57.196 56.287 -0.475 0.000 0.933 336 K CB -0.260 31.831 32.500 -0.683 0.000 0.714 336 K HN 0.025 nan 8.250 nan 0.000 0.438 337 K N 1.199 121.237 120.400 -0.604 0.000 2.103 337 K HA -0.092 4.208 4.320 -0.033 0.000 0.207 337 K C 2.006 178.496 176.600 -0.183 0.000 1.048 337 K CA 0.778 56.757 56.287 -0.512 0.000 0.930 337 K CB -0.437 31.498 32.500 -0.941 0.000 0.716 337 K HN -0.056 nan 8.250 nan 0.000 0.444 338 V N 0.717 120.504 119.914 -0.213 0.000 2.427 338 V HA -0.214 3.887 4.120 -0.033 0.000 0.248 338 V C 2.246 178.211 176.094 -0.214 0.000 1.051 338 V CA 1.895 63.987 62.300 -0.347 0.000 1.048 338 V CB -0.277 31.193 31.823 -0.589 0.000 0.666 338 V HN 0.397 nan 8.190 nan 0.000 0.456 339 K N -0.352 119.932 120.400 -0.194 0.000 2.026 339 K HA -0.229 4.071 4.320 -0.033 0.000 0.208 339 K C 2.065 178.565 176.600 -0.167 0.000 1.048 339 K CA 2.083 58.274 56.287 -0.159 0.000 0.929 339 K CB -0.202 32.212 32.500 -0.142 0.000 0.713 339 K HN 0.601 nan 8.250 nan 0.000 0.439 340 E N 0.226 120.314 120.200 -0.187 0.000 2.085 340 E HA -0.203 4.127 4.350 -0.033 0.000 0.194 340 E C 1.932 178.408 176.600 -0.206 0.000 0.994 340 E CA 1.692 57.984 56.400 -0.180 0.000 0.801 340 E CB 0.116 29.700 29.700 -0.193 0.000 0.743 340 E HN 0.411 nan 8.360 nan 0.000 0.453 341 E N -1.131 118.918 120.200 -0.252 0.000 2.102 341 E HA -0.062 4.269 4.350 -0.033 0.000 0.190 341 E C 1.115 177.254 176.600 -0.770 0.000 0.971 341 E CA 0.712 56.825 56.400 -0.480 0.000 0.821 341 E CB 0.278 29.717 29.700 -0.436 0.000 0.777 341 E HN 0.293 nan 8.360 nan 0.000 0.460 342 Y N -0.682 119.516 120.300 -0.169 0.000 2.423 342 Y HA 0.201 4.731 4.550 -0.033 0.000 0.257 342 Y C 0.346 175.956 175.900 -0.484 0.000 1.087 342 Y CA -0.355 57.518 58.100 -0.378 0.000 1.258 342 Y CB 0.442 38.627 38.460 -0.459 0.000 1.237 342 Y HN -0.108 nan 8.280 nan 0.000 0.517 343 N N 1.164 119.740 118.700 -0.205 0.000 2.705 343 N HA -0.127 4.593 4.740 -0.033 0.000 0.255 343 N C -2.865 172.551 175.510 -0.156 0.000 1.008 343 N CA 0.180 53.133 53.050 -0.162 0.000 0.742 343 N CB -0.484 37.926 38.487 -0.127 0.000 0.906 343 N HN 0.164 nan 8.380 nan 0.000 0.541 344 P HA 0.156 nan 4.420 nan 0.000 0.272 344 P C -1.765 175.574 177.300 0.065 0.000 1.223 344 P CA -0.999 62.105 63.100 0.006 0.000 0.784 344 P CB 0.434 32.194 31.700 0.099 0.000 0.923 345 P HA -0.004 nan 4.420 nan 0.000 0.221 345 P C 0.010 177.374 177.300 0.107 0.000 1.150 345 P CA 1.359 64.526 63.100 0.110 0.000 0.800 345 P CB 0.606 32.389 31.700 0.139 0.000 0.787 346 E N -1.192 119.104 120.200 0.160 0.000 2.335 346 E HA 0.455 4.785 4.350 -0.033 0.000 0.280 346 E C -1.495 175.225 176.600 0.200 0.000 0.918 346 E CA -0.797 55.688 56.400 0.140 0.000 0.765 346 E CB 2.968 32.802 29.700 0.223 0.000 1.218 346 E HN -0.321 nan 8.360 nan 0.000 0.425 347 V N 2.469 122.415 119.914 0.052 0.000 2.735 347 V HA 0.511 4.611 4.120 -0.033 0.000 0.310 347 V C -1.374 174.688 176.094 -0.054 0.000 1.061 347 V CA -0.804 61.567 62.300 0.118 0.000 0.913 347 V CB 1.339 33.201 31.823 0.064 0.000 1.005 347 V HN 0.586 nan 8.190 nan 0.000 0.428 348 Y N 2.714 123.106 120.300 0.154 0.000 2.477 348 Y HA 0.566 5.096 4.550 -0.033 0.000 0.347 348 Y C -0.110 175.878 175.900 0.146 0.000 0.981 348 Y CA -1.075 57.082 58.100 0.096 0.000 1.033 348 Y CB 1.919 40.402 38.460 0.038 0.000 1.245 348 Y HN 0.346 nan 8.280 nan 0.000 0.455 349 I N 3.138 123.885 120.570 0.296 0.000 2.308 349 I HA 0.056 4.207 4.170 -0.033 0.000 0.293 349 I C 1.130 177.372 176.117 0.209 0.000 1.078 349 I CA 0.118 61.556 61.300 0.230 0.000 1.292 349 I CB 0.432 38.560 38.000 0.212 0.000 1.423 349 I HN 0.818 nan 8.210 nan 0.000 0.493 350 T N 2.528 117.178 114.554 0.159 0.000 3.057 350 T HA 0.238 4.569 4.350 -0.033 0.000 0.254 350 T C 0.523 175.266 174.700 0.072 0.000 1.094 350 T CA 0.132 62.255 62.100 0.037 0.000 1.088 350 T CB 0.353 69.197 68.868 -0.040 0.000 0.934 350 T HN 0.567 nan 8.240 nan 0.000 0.497 351 E N 0.817 121.072 120.200 0.093 0.000 2.354 351 E HA 0.451 4.781 4.350 -0.033 0.000 0.283 351 E C -1.513 175.027 176.600 -0.100 0.000 0.938 351 E CA -0.785 55.685 56.400 0.117 0.000 0.777 351 E CB 1.873 31.702 29.700 0.215 0.000 1.222 351 E HN 0.200 nan 8.360 nan 0.000 0.423 352 N N 1.543 120.153 118.700 -0.148 0.000 2.521 352 N HA 0.538 5.258 4.740 -0.033 0.000 0.269 352 N C -1.423 174.118 175.510 0.051 0.000 1.079 352 N CA -0.205 52.699 53.050 -0.244 0.000 0.980 352 N CB 2.197 40.679 38.487 -0.009 0.000 1.667 352 N HN 0.664 nan 8.380 nan 0.000 0.498 353 G N 0.643 109.495 108.800 0.086 0.000 2.441 353 G HA2 0.740 4.680 3.960 -0.033 0.000 0.294 353 G HA3 0.740 4.680 3.960 -0.033 0.000 0.294 353 G C -2.126 172.768 174.900 -0.008 0.000 1.393 353 G CA -0.066 45.210 45.100 0.294 0.000 0.796 353 G HN 0.711 nan 8.290 nan 0.000 0.494 354 A N -1.226 121.501 122.820 -0.156 0.000 2.549 354 A HA 1.004 5.304 4.320 -0.033 0.000 0.297 354 A C -0.243 176.802 177.584 -0.899 0.000 1.061 354 A CA 0.178 51.808 52.037 -0.677 0.000 0.690 354 A CB 1.490 19.863 19.000 -1.045 0.000 1.287 354 A HN 2.412 nan 8.150 nan 0.000 0.402 355 A N 0.873 122.844 122.820 -1.414 0.000 2.305 355 A HA 0.886 5.186 4.320 -0.033 0.000 0.322 355 A C -1.133 175.797 177.584 -1.089 0.000 1.187 355 A CA -0.180 51.087 52.037 -1.282 0.000 0.825 355 A CB 0.104 18.244 19.000 -1.432 0.000 1.164 355 A HN 0.876 nan 8.150 nan 0.000 0.498 356 F N 0.041 119.811 119.950 -0.299 0.000 2.631 356 F HA 0.272 4.779 4.527 -0.033 0.000 0.308 356 F C -0.479 175.260 175.800 -0.103 0.000 1.097 356 F CA -0.976 56.924 58.000 -0.167 0.000 0.952 356 F CB 1.858 40.791 39.000 -0.110 0.000 1.307 356 F HN 0.560 nan 8.300 nan 0.000 0.450 357 D N 2.512 123.004 120.400 0.154 0.000 2.429 357 D HA 0.032 4.653 4.640 -0.033 0.000 0.253 357 D C -0.525 175.842 176.300 0.112 0.000 1.294 357 D CA 0.330 54.388 54.000 0.098 0.000 1.063 357 D CB -0.049 40.794 40.800 0.072 0.000 1.096 357 D HN 0.326 nan 8.370 nan 0.000 0.516 358 D N 0.816 121.298 120.400 0.137 0.000 2.339 358 D HA 0.240 4.860 4.640 -0.033 0.000 0.245 358 D C 0.572 176.951 176.300 0.132 0.000 1.115 358 D CA -0.197 53.890 54.000 0.145 0.000 0.917 358 D CB 2.003 42.945 40.800 0.236 0.000 1.192 358 D HN 0.090 nan 8.370 nan 0.000 0.428 359 V N -1.522 118.393 119.914 0.002 0.000 2.733 359 V HA 0.345 4.445 4.120 -0.033 0.000 0.306 359 V C -0.174 175.776 176.094 -0.241 0.000 1.084 359 V CA -1.162 61.092 62.300 -0.078 0.000 0.905 359 V CB 1.546 33.350 31.823 -0.032 0.000 1.010 359 V HN 0.218 nan 8.190 nan 0.000 0.424 360 V N 2.619 122.333 119.914 -0.334 0.000 2.387 360 V HA 0.305 4.405 4.120 -0.033 0.000 0.260 360 V C 0.936 176.911 176.094 -0.198 0.000 1.054 360 V CA 0.306 62.390 62.300 -0.360 0.000 0.967 360 V CB 0.402 31.991 31.823 -0.390 0.000 1.036 360 V HN 0.973 nan 8.190 nan 0.000 0.481 361 S N 3.486 119.074 115.700 -0.187 0.000 2.593 361 S HA 0.104 4.554 4.470 -0.033 0.000 0.269 361 S C 1.407 175.963 174.600 -0.073 0.000 1.334 361 S CA -0.548 57.597 58.200 -0.092 0.000 1.015 361 S CB 0.741 63.920 63.200 -0.036 0.000 0.912 361 S HN 0.888 nan 8.310 nan 0.000 0.541 362 E N 1.256 121.437 120.200 -0.032 0.000 2.253 362 E HA -0.264 4.066 4.350 -0.033 0.000 0.202 362 E C 0.836 177.422 176.600 -0.024 0.000 1.014 362 E CA 1.583 57.968 56.400 -0.025 0.000 0.823 362 E CB -0.366 29.329 29.700 -0.008 0.000 0.736 362 E HN 0.712 nan 8.360 nan 0.000 0.478 363 D N -0.314 120.080 120.400 -0.011 0.000 2.352 363 D HA 0.024 4.644 4.640 -0.033 0.000 0.232 363 D C 1.259 177.535 176.300 -0.040 0.000 1.055 363 D CA 0.682 54.679 54.000 -0.004 0.000 0.891 363 D CB -0.152 40.679 40.800 0.053 0.000 0.897 363 D HN 0.249 nan 8.370 nan 0.000 0.529 364 G N -0.187 108.568 108.800 -0.074 0.000 2.155 364 G HA2 -0.354 3.586 3.960 -0.033 0.000 0.257 364 G HA3 -0.354 3.586 3.960 -0.033 0.000 0.257 364 G C 0.323 175.145 174.900 -0.130 0.000 0.983 364 G CA 0.200 45.243 45.100 -0.095 0.000 0.676 364 G HN 0.498 nan 8.290 nan 0.000 0.528 365 R N -1.315 119.073 120.500 -0.187 0.000 2.856 365 R HA 0.691 5.011 4.340 -0.033 0.000 0.258 365 R C -0.677 175.365 176.300 -0.431 0.000 1.066 365 R CA -0.750 55.191 56.100 -0.266 0.000 1.045 365 R CB 2.028 32.156 30.300 -0.288 0.000 1.178 365 R HN 0.097 nan 8.270 nan 0.000 0.499 366 V N 2.746 122.424 119.914 -0.393 0.000 2.376 366 V HA 0.212 4.312 4.120 -0.033 0.000 0.287 366 V C -0.603 175.332 176.094 -0.265 0.000 1.015 366 V CA -0.768 61.332 62.300 -0.334 0.000 0.834 366 V CB 1.257 32.951 31.823 -0.215 0.000 1.001 366 V HN 0.677 nan 8.190 nan 0.000 0.428 367 H N 4.233 123.287 119.070 -0.026 0.000 2.745 367 H HA 0.190 4.726 4.556 -0.034 0.000 0.235 367 H C 0.077 175.379 175.328 -0.043 0.000 1.815 367 H CA -0.556 55.481 56.048 -0.019 0.000 1.321 367 H CB 0.136 29.882 29.762 -0.027 0.000 1.716 367 H HN 0.748 nan 8.280 nan 0.000 0.546 368 D N 1.137 121.565 120.400 0.047 0.000 2.619 368 D HA -0.039 4.581 4.640 -0.033 0.000 0.224 368 D C 1.111 177.367 176.300 -0.073 0.000 1.133 368 D CA -0.448 53.537 54.000 -0.024 0.000 1.017 368 D CB 0.803 41.608 40.800 0.009 0.000 1.077 368 D HN 0.181 nan 8.370 nan 0.000 0.503 369 Q N 1.911 121.655 119.800 -0.094 0.000 2.224 369 Q HA -0.200 4.120 4.340 -0.033 0.000 0.203 369 Q C 1.297 177.173 176.000 -0.208 0.000 0.970 369 Q CA 1.635 57.357 55.803 -0.134 0.000 0.865 369 Q CB -0.123 28.553 28.738 -0.104 0.000 0.922 369 Q HN 0.525 nan 8.270 nan 0.000 0.445 370 N N -0.448 118.049 118.700 -0.339 0.000 2.188 370 N HA -0.192 4.529 4.740 -0.033 0.000 0.184 370 N C 1.578 176.886 175.510 -0.337 0.000 1.018 370 N CA 1.554 54.253 53.050 -0.584 0.000 0.858 370 N CB -0.501 37.172 38.487 -1.356 0.000 0.989 370 N HN 0.225 nan 8.380 nan 0.000 0.426 371 R N 0.430 120.837 120.500 -0.155 0.000 2.062 371 R HA 0.183 4.504 4.340 -0.033 0.000 0.229 371 R C 2.126 178.447 176.300 0.035 0.000 1.128 371 R CA 0.754 56.956 56.100 0.170 0.000 0.960 371 R CB -0.245 30.165 30.300 0.182 0.000 0.855 371 R HN 0.188 nan 8.270 nan 0.000 0.432 372 I N 1.437 121.889 120.570 -0.198 0.000 2.113 372 I HA -0.359 3.792 4.170 -0.033 0.000 0.242 372 I C 1.664 177.498 176.117 -0.472 0.000 1.064 372 I CA 1.626 62.557 61.300 -0.615 0.000 1.320 372 I CB -0.470 37.107 38.000 -0.705 0.000 1.028 372 I HN 0.227 nan 8.210 nan 0.000 0.406 373 D N -0.084 120.193 120.400 -0.205 0.000 2.123 373 D HA -0.245 4.376 4.640 -0.033 0.000 0.196 373 D C 1.905 178.266 176.300 0.102 0.000 0.992 373 D CA 1.454 55.419 54.000 -0.058 0.000 0.833 373 D CB -0.463 40.325 40.800 -0.019 0.000 0.954 373 D HN 0.406 nan 8.370 nan 0.000 0.455 374 Y N 1.181 121.550 120.300 0.114 0.000 2.089 374 Y HA -0.170 4.360 4.550 -0.033 0.000 0.282 374 Y C 2.239 178.359 175.900 0.367 0.000 1.139 374 Y CA 1.449 59.731 58.100 0.302 0.000 1.123 374 Y CB -0.482 38.190 38.460 0.354 0.000 0.980 374 Y HN -0.089 nan 8.280 nan 0.000 0.493 375 L N -0.071 121.413 121.223 0.435 0.000 1.970 375 L HA -0.316 4.005 4.340 -0.033 0.000 0.212 375 L C 2.741 179.840 176.870 0.381 0.000 1.071 375 L CA 2.092 57.196 54.840 0.439 0.000 0.751 375 L CB -1.065 41.230 42.059 0.394 0.000 0.889 375 L HN 0.064 nan 8.230 nan 0.000 0.432 376 K N 0.121 120.636 120.400 0.192 0.000 2.059 376 K HA -0.258 4.042 4.320 -0.033 0.000 0.212 376 K C 2.084 178.831 176.600 0.245 0.000 1.050 376 K CA 1.498 57.986 56.287 0.336 0.000 0.927 376 K CB -0.802 31.811 32.500 0.188 0.000 0.714 376 K HN 0.508 nan 8.250 nan 0.000 0.447 377 A N -0.602 122.301 122.820 0.139 0.000 1.969 377 A HA -0.104 4.197 4.320 -0.033 0.000 0.218 377 A C 2.027 179.612 177.584 0.002 0.000 1.169 377 A CA 2.080 54.137 52.037 0.035 0.000 0.635 377 A CB -0.761 18.207 19.000 -0.053 0.000 0.810 377 A HN 0.754 nan 8.150 nan 0.000 0.445 378 H N -0.458 118.662 119.070 0.085 0.000 2.372 378 H HA 0.126 4.662 4.556 -0.034 0.000 0.301 378 H C 1.885 177.367 175.328 0.257 0.000 1.065 378 H CA 1.554 57.692 56.048 0.150 0.000 1.364 378 H CB -0.144 29.716 29.762 0.164 0.000 1.406 378 H HN 0.418 nan 8.280 nan 0.000 0.521 379 I N 0.030 120.828 120.570 0.381 0.000 2.335 379 I HA -0.213 3.938 4.170 -0.033 0.000 0.251 379 I C 2.546 178.907 176.117 0.406 0.000 1.129 379 I CA 1.348 62.839 61.300 0.318 0.000 1.402 379 I CB -0.421 37.735 38.000 0.260 0.000 1.069 379 I HN 0.370 nan 8.210 nan 0.000 0.424 380 G N -0.251 108.715 108.800 0.276 0.000 2.403 380 G HA2 -0.167 3.773 3.960 -0.033 0.000 0.216 380 G HA3 -0.167 3.773 3.960 -0.033 0.000 0.216 380 G C 1.594 176.614 174.900 0.199 0.000 1.154 380 G CA 0.137 45.351 45.100 0.191 0.000 0.784 380 G HN 0.266 nan 8.290 nan 0.000 0.538 381 Q N 0.304 120.196 119.800 0.154 0.000 2.230 381 Q HA 0.118 4.438 4.340 -0.033 0.000 0.202 381 Q C 2.805 178.937 176.000 0.221 0.000 0.963 381 Q CA 1.081 56.957 55.803 0.121 0.000 0.866 381 Q CB -0.160 28.607 28.738 0.049 0.000 0.931 381 Q HN 0.475 nan 8.270 nan 0.000 0.452 382 A N -0.492 122.498 122.820 0.285 0.000 1.898 382 A HA -0.131 4.169 4.320 -0.033 0.000 0.214 382 A C 1.832 179.541 177.584 0.208 0.000 1.183 382 A CA 0.721 52.943 52.037 0.308 0.000 0.622 382 A CB -0.954 18.313 19.000 0.445 0.000 0.824 382 A HN 0.482 nan 8.150 nan 0.000 0.444 383 W N 1.239 122.502 121.300 -0.061 0.000 2.318 383 W HA -0.274 4.373 4.660 -0.021 0.000 0.313 383 W C 2.188 178.561 176.519 -0.244 0.000 1.221 383 W CA 2.569 59.630 57.345 -0.472 0.000 1.266 383 W CB -0.045 29.083 29.460 -0.552 0.000 1.150 383 W HN 0.293 nan 8.180 nan 0.000 0.496 384 K N -0.065 120.408 120.400 0.123 0.000 2.211 384 K HA -0.183 4.117 4.320 -0.033 0.000 0.204 384 K C 2.003 178.582 176.600 -0.034 0.000 1.047 384 K CA 1.545 57.823 56.287 -0.016 0.000 0.935 384 K CB -0.390 32.109 32.500 -0.002 0.000 0.728 384 K HN 0.204 nan 8.250 nan 0.000 0.452 385 A N 1.219 124.089 122.820 0.082 0.000 1.874 385 A HA -0.049 4.251 4.320 -0.033 0.000 0.214 385 A C 2.008 179.542 177.584 -0.082 0.000 1.189 385 A CA 1.011 53.105 52.037 0.096 0.000 0.615 385 A CB -0.432 18.630 19.000 0.103 0.000 0.830 385 A HN 0.296 nan 8.150 nan 0.000 0.443 386 I N -0.028 120.434 120.570 -0.180 0.000 2.151 386 I HA -0.357 3.793 4.170 -0.033 0.000 0.243 386 I C 2.658 178.576 176.117 -0.331 0.000 1.080 386 I CA 1.464 62.608 61.300 -0.260 0.000 1.339 386 I CB -0.437 37.341 38.000 -0.370 0.000 1.039 386 I HN 0.328 nan 8.210 nan 0.000 0.409 387 Q N 0.933 120.429 119.800 -0.506 0.000 2.112 387 Q HA -0.234 4.087 4.340 -0.033 0.000 0.206 387 Q C 1.638 177.494 176.000 -0.240 0.000 0.987 387 Q CA 1.626 57.150 55.803 -0.465 0.000 0.858 387 Q CB -0.581 27.790 28.738 -0.611 0.000 0.905 387 Q HN 0.640 nan 8.270 nan 0.000 0.420 388 E N -0.605 119.502 120.200 -0.156 0.000 2.416 388 E HA 0.221 4.551 4.350 -0.033 0.000 0.189 388 E C 0.553 177.099 176.600 -0.090 0.000 1.091 388 E CA 0.314 56.664 56.400 -0.083 0.000 0.889 388 E CB 0.042 29.740 29.700 -0.003 0.000 1.015 388 E HN 0.493 nan 8.360 nan 0.000 0.479 389 G N 0.744 109.476 108.800 -0.113 0.000 2.157 389 G HA2 -0.267 3.674 3.960 -0.033 0.000 0.239 389 G HA3 -0.267 3.674 3.960 -0.033 0.000 0.239 389 G C 0.375 175.224 174.900 -0.083 0.000 0.982 389 G CA -0.115 44.928 45.100 -0.095 0.000 0.650 389 G HN 0.191 nan 8.290 nan 0.000 0.527 390 V N 2.686 122.547 119.914 -0.088 0.000 2.485 390 V HA 0.294 4.395 4.120 -0.033 0.000 0.287 390 V C -0.776 175.288 176.094 -0.050 0.000 1.022 390 V CA -0.318 61.938 62.300 -0.073 0.000 1.067 390 V CB 1.112 32.891 31.823 -0.074 0.000 0.967 390 V HN 0.254 nan 8.190 nan 0.000 0.479 391 P HA 0.083 nan 4.420 nan 0.000 0.232 391 P C -0.412 176.858 177.300 -0.050 0.000 1.738 391 P CA -0.301 62.780 63.100 -0.033 0.000 0.948 391 P CB 0.066 31.755 31.700 -0.019 0.000 1.943 392 L N 1.704 122.918 121.223 -0.016 0.000 2.315 392 L HA 0.161 4.481 4.340 -0.033 0.000 0.283 392 L C 1.070 177.906 176.870 -0.056 0.000 1.089 392 L CA 0.628 55.463 54.840 -0.007 0.000 0.833 392 L CB 0.447 42.595 42.059 0.148 0.000 1.170 392 L HN -0.117 nan 8.230 nan 0.000 0.442 393 K N 4.040 124.135 120.400 -0.508 0.000 2.358 393 K HA 0.492 4.792 4.320 -0.033 0.000 0.200 393 K C 0.390 176.277 176.600 -1.188 0.000 1.030 393 K CA 0.433 56.279 56.287 -0.736 0.000 1.097 393 K CB 0.939 32.943 32.500 -0.826 0.000 0.862 393 K HN 0.774 nan 8.250 nan 0.000 0.534 394 G N 0.329 108.349 108.800 -1.300 0.000 2.451 394 G HA2 0.363 4.303 3.960 -0.033 0.000 0.292 394 G HA3 0.363 4.303 3.960 -0.033 0.000 0.292 394 G C -2.375 172.262 174.900 -0.439 0.000 1.427 394 G CA -0.681 43.670 45.100 -1.247 0.000 0.792 394 G HN 0.006 nan 8.290 nan 0.000 0.498 395 Y N -0.261 119.744 120.300 -0.492 0.000 2.441 395 Y HA 0.731 5.264 4.550 -0.028 0.000 0.334 395 Y C -1.976 173.896 175.900 -0.047 0.000 1.061 395 Y CA -1.427 56.664 58.100 -0.015 0.000 1.032 395 Y CB 1.691 40.208 38.460 0.094 0.000 1.266 395 Y HN 0.500 nan 8.280 nan 0.000 0.441 396 F N 5.171 124.997 119.950 -0.208 0.000 2.529 396 F HA 0.591 5.101 4.527 -0.029 0.000 0.320 396 F C -0.606 175.089 175.800 -0.175 0.000 1.118 396 F CA -1.168 56.804 58.000 -0.048 0.000 0.915 396 F CB 1.841 40.814 39.000 -0.044 0.000 1.161 396 F HN 0.200 nan 8.300 nan 0.000 0.445 397 V N 3.496 123.492 119.914 0.137 0.000 2.461 397 V HA 0.025 4.125 4.120 -0.033 0.000 0.275 397 V C -0.490 175.713 176.094 0.181 0.000 1.047 397 V CA -0.626 61.721 62.300 0.078 0.000 0.955 397 V CB 1.003 32.735 31.823 -0.152 0.000 0.988 397 V HN 0.721 nan 8.190 nan 0.000 0.471 398 W N 5.911 127.266 121.300 0.091 0.000 2.308 398 W HA 0.569 5.209 4.660 -0.033 0.000 0.311 398 W C -0.060 176.590 176.519 0.218 0.000 1.088 398 W CA -0.037 57.393 57.345 0.142 0.000 1.309 398 W CB 1.543 31.109 29.460 0.177 0.000 1.229 398 W HN 0.616 nan 8.180 nan 0.000 0.427 399 S N 4.253 119.823 115.700 -0.217 0.000 2.661 399 S HA 0.276 4.726 4.470 -0.033 0.000 0.285 399 S C 0.436 174.876 174.600 -0.267 0.000 1.138 399 S CA -0.706 57.105 58.200 -0.647 0.000 0.855 399 S CB 1.452 63.775 63.200 -1.462 0.000 1.136 399 S HN 0.523 nan 8.310 nan 0.000 0.484 400 L N 2.532 123.629 121.223 -0.209 0.000 2.021 400 L HA 0.203 4.523 4.340 -0.033 0.000 0.215 400 L C -0.053 176.753 176.870 -0.107 0.000 1.074 400 L CA 2.041 56.821 54.840 -0.100 0.000 0.760 400 L CB -0.467 41.556 42.059 -0.059 0.000 0.889 400 L HN 0.646 nan 8.230 nan 0.000 0.433 401 L N -0.618 120.516 121.223 -0.148 0.000 2.341 401 L HA 0.391 4.711 4.340 -0.033 0.000 0.267 401 L C -0.529 176.290 176.870 -0.086 0.000 1.009 401 L CA -1.285 53.498 54.840 -0.095 0.000 0.819 401 L CB 1.244 43.270 42.059 -0.055 0.000 1.323 401 L HN -0.159 nan 8.230 nan 0.000 0.425 402 D N 1.846 122.213 120.400 -0.055 0.000 2.443 402 D HA 0.216 4.837 4.640 -0.033 0.000 0.239 402 D C -0.496 175.886 176.300 0.137 0.000 1.136 402 D CA 0.580 54.589 54.000 0.016 0.000 0.879 402 D CB 0.691 41.419 40.800 -0.120 0.000 1.195 402 D HN 0.666 nan 8.370 nan 0.000 0.443 403 N N -0.638 118.195 118.700 0.221 0.000 3.277 403 N HA 0.219 4.939 4.740 -0.033 0.000 0.278 403 N C -1.327 174.274 175.510 0.151 0.000 1.544 403 N CA -0.901 52.289 53.050 0.233 0.000 0.869 403 N CB 0.117 38.630 38.487 0.043 0.000 1.584 403 N HN 0.187 nan 8.380 nan 0.000 0.564 404 F N 0.966 120.788 119.950 -0.213 0.000 2.506 404 F HA 0.236 4.743 4.527 -0.033 0.000 0.369 404 F C 0.699 176.117 175.800 -0.636 0.000 1.114 404 F CA -0.245 57.319 58.000 -0.727 0.000 1.121 404 F CB 0.293 38.854 39.000 -0.732 0.000 1.104 404 F HN 0.644 nan 8.300 nan 0.000 0.564 405 E N 7.336 127.043 120.200 -0.821 0.000 2.232 405 E HA 0.181 4.512 4.350 -0.033 0.000 0.296 405 E C -0.116 176.076 176.600 -0.681 0.000 1.372 405 E CA -0.118 55.923 56.400 -0.599 0.000 1.527 405 E CB -0.512 29.116 29.700 -0.119 0.000 1.424 405 E HN 0.717 nan 8.360 nan 0.000 0.485 406 W N 1.026 121.704 121.300 -1.037 0.000 2.259 406 W HA -0.476 4.164 4.660 -0.033 0.000 0.293 406 W C 1.788 178.045 176.519 -0.437 0.000 1.351 406 W CA 1.055 57.880 57.345 -0.867 0.000 1.295 406 W CB -1.669 27.519 29.460 -0.454 0.000 0.892 406 W HN 0.346 nan 8.180 nan 0.000 0.520 407 A N 0.030 123.109 122.820 0.431 0.000 2.172 407 A HA -0.098 4.203 4.320 -0.033 0.000 0.216 407 A C 1.604 179.270 177.584 0.136 0.000 1.154 407 A CA 1.816 54.090 52.037 0.394 0.000 0.701 407 A CB -0.526 18.776 19.000 0.503 0.000 0.789 407 A HN 0.463 nan 8.150 nan 0.000 0.465 408 E N -0.571 119.640 120.200 0.019 0.000 2.371 408 E HA 0.200 4.530 4.350 -0.033 0.000 0.194 408 E C 1.497 178.011 176.600 -0.143 0.000 1.012 408 E CA 0.659 57.037 56.400 -0.036 0.000 0.860 408 E CB -0.427 29.262 29.700 -0.019 0.000 0.811 408 E HN 0.645 nan 8.360 nan 0.000 0.502 409 G N 1.133 109.707 108.800 -0.378 0.000 2.547 409 G HA2 -0.352 3.588 3.960 -0.033 0.000 0.271 409 G HA3 -0.352 3.588 3.960 -0.033 0.000 0.271 409 G C 0.342 174.923 174.900 -0.533 0.000 1.209 409 G CA 0.325 45.133 45.100 -0.488 0.000 0.959 409 G HN 0.287 nan 8.290 nan 0.000 0.563 410 Y N 1.749 122.018 120.300 -0.051 0.000 2.490 410 Y HA 0.288 4.818 4.550 -0.033 0.000 0.281 410 Y C 2.890 178.800 175.900 0.017 0.000 1.174 410 Y CA 1.215 59.271 58.100 -0.072 0.000 1.295 410 Y CB 0.142 38.429 38.460 -0.287 0.000 1.062 410 Y HN 0.624 nan 8.280 nan 0.000 0.522 411 S N -0.805 114.939 115.700 0.073 0.000 2.607 411 S HA 0.035 4.486 4.470 -0.033 0.000 0.224 411 S C 0.416 175.031 174.600 0.025 0.000 0.969 411 S CA 0.133 58.370 58.200 0.061 0.000 0.927 411 S CB -0.062 63.154 63.200 0.027 0.000 0.772 411 S HN -0.026 nan 8.310 nan 0.000 0.533 412 K N 1.769 122.183 120.400 0.023 0.000 2.463 412 K HA 0.422 4.722 4.320 -0.033 0.000 0.255 412 K C -1.067 175.563 176.600 0.048 0.000 0.942 412 K CA -0.219 56.054 56.287 -0.023 0.000 0.814 412 K CB 1.892 34.378 32.500 -0.025 0.000 1.122 412 K HN 0.259 nan 8.250 nan 0.000 0.425 413 R N 2.510 122.979 120.500 -0.052 0.000 2.310 413 R HA 0.386 4.706 4.340 -0.033 0.000 0.324 413 R C 0.119 176.370 176.300 -0.082 0.000 0.955 413 R CA -0.318 55.783 56.100 0.002 0.000 0.830 413 R CB 0.661 30.949 30.300 -0.020 0.000 1.154 413 R HN 0.505 nan 8.270 nan 0.000 0.458 414 F N 0.277 120.236 119.950 0.015 0.000 2.706 414 F HA 0.232 4.739 4.527 -0.034 0.000 0.308 414 F C 1.618 177.418 175.800 -0.000 0.000 1.095 414 F CA -0.279 57.752 58.000 0.053 0.000 1.244 414 F CB 0.902 40.039 39.000 0.229 0.000 1.063 414 F HN 0.652 nan 8.300 nan 0.000 0.582 415 G N 1.120 109.982 108.800 0.104 0.000 2.554 415 G HA2 0.219 4.159 3.960 -0.033 0.000 0.238 415 G HA3 0.219 4.159 3.960 -0.033 0.000 0.238 415 G C 1.018 175.940 174.900 0.037 0.000 1.259 415 G CA -0.232 44.878 45.100 0.016 0.000 0.843 415 G HN 0.436 nan 8.290 nan 0.000 0.582 416 I N -1.221 119.355 120.570 0.010 0.000 3.783 416 I HA 0.276 4.426 4.170 -0.033 0.000 0.310 416 I C -0.194 175.914 176.117 -0.016 0.000 1.274 416 I CA -0.106 61.204 61.300 0.018 0.000 1.294 416 I CB 0.203 38.215 38.000 0.020 0.000 1.051 416 I HN 0.028 nan 8.210 nan 0.000 0.435 417 V N 1.684 121.583 119.914 -0.024 0.000 2.384 417 V HA 0.276 4.376 4.120 -0.033 0.000 0.287 417 V C -0.657 175.442 176.094 0.008 0.000 1.020 417 V CA -0.683 61.602 62.300 -0.024 0.000 0.850 417 V CB 1.091 32.885 31.823 -0.048 0.000 0.987 417 V HN 0.210 nan 8.190 nan 0.000 0.436 418 Y N 5.098 125.342 120.300 -0.094 0.000 2.346 418 Y HA 0.529 5.059 4.550 -0.033 0.000 0.330 418 Y C -0.160 175.644 175.900 -0.161 0.000 1.178 418 Y CA -0.027 58.005 58.100 -0.113 0.000 1.331 418 Y CB 1.257 39.655 38.460 -0.104 0.000 1.253 418 Y HN 0.407 nan 8.280 nan 0.000 0.529 419 V N 6.309 125.823 119.914 -0.667 0.000 2.487 419 V HA 0.189 4.289 4.120 -0.033 0.000 0.298 419 V C -0.802 174.730 176.094 -0.938 0.000 1.028 419 V CA -1.069 60.862 62.300 -0.616 0.000 0.860 419 V CB 1.651 33.124 31.823 -0.585 0.000 0.991 419 V HN 0.741 nan 8.190 nan 0.000 0.427 420 D N 3.235 123.407 120.400 -0.381 0.000 2.396 420 D HA 0.225 4.845 4.640 -0.033 0.000 0.225 420 D C 0.219 176.366 176.300 -0.256 0.000 1.121 420 D CA -0.210 53.669 54.000 -0.202 0.000 0.853 420 D CB 1.138 41.974 40.800 0.059 0.000 1.043 420 D HN 0.467 nan 8.370 nan 0.000 0.500 421 Y N 1.747 121.990 120.300 -0.096 0.000 2.314 421 Y HA -0.170 4.361 4.550 -0.032 0.000 0.293 421 Y C 2.650 178.492 175.900 -0.097 0.000 1.129 421 Y CA 0.927 58.943 58.100 -0.141 0.000 1.201 421 Y CB -0.511 37.809 38.460 -0.234 0.000 0.999 421 Y HN 0.417 nan 8.280 nan 0.000 0.541 422 S N -1.051 114.692 115.700 0.071 0.000 2.383 422 S HA -0.206 4.244 4.470 -0.033 0.000 0.229 422 S C 1.844 176.453 174.600 0.016 0.000 1.030 422 S CA 1.833 60.054 58.200 0.035 0.000 1.002 422 S CB -1.025 62.193 63.200 0.031 0.000 0.829 422 S HN 0.614 nan 8.310 nan 0.000 0.467 423 T N -3.549 111.008 114.554 0.006 0.000 2.959 423 T HA 0.229 4.560 4.350 -0.033 0.000 0.254 423 T C 0.395 175.088 174.700 -0.011 0.000 1.003 423 T CA 0.125 62.223 62.100 -0.003 0.000 0.950 423 T CB 0.023 68.887 68.868 -0.006 0.000 1.090 423 T HN 0.138 nan 8.240 nan 0.000 0.503 424 Q N 0.408 120.197 119.800 -0.019 0.000 2.506 424 Q HA -0.136 4.185 4.340 -0.033 0.000 0.268 424 Q C -0.055 175.921 176.000 -0.040 0.000 1.002 424 Q CA 0.804 56.591 55.803 -0.028 0.000 1.052 424 Q CB -2.414 26.321 28.738 -0.004 0.000 1.383 424 Q HN 0.649 nan 8.270 nan 0.000 0.537 425 K N 0.876 121.254 120.400 -0.037 0.000 2.349 425 K HA 0.351 4.652 4.320 -0.033 0.000 0.288 425 K C -0.066 176.522 176.600 -0.019 0.000 1.058 425 K CA -0.230 56.043 56.287 -0.024 0.000 0.953 425 K CB 0.409 32.904 32.500 -0.009 0.000 0.997 425 K HN 0.154 nan 8.250 nan 0.000 0.477 426 R N 3.384 123.871 120.500 -0.023 0.000 2.265 426 R HA 0.446 4.766 4.340 -0.033 0.000 0.314 426 R C -0.271 176.033 176.300 0.007 0.000 1.053 426 R CA -0.195 55.897 56.100 -0.013 0.000 0.931 426 R CB 0.413 30.692 30.300 -0.034 0.000 1.024 426 R HN 0.644 nan 8.270 nan 0.000 0.457 427 I N 3.741 124.338 120.570 0.046 0.000 2.420 427 I HA 0.205 4.355 4.170 -0.033 0.000 0.282 427 I C -0.309 175.809 176.117 0.001 0.000 1.019 427 I CA -1.020 60.288 61.300 0.015 0.000 1.130 427 I CB 1.640 39.620 38.000 -0.033 0.000 1.262 427 I HN 0.222 nan 8.210 nan 0.000 0.454 428 V N 6.419 126.305 119.914 -0.047 0.000 2.814 428 V HA -0.042 4.059 4.120 -0.033 0.000 0.307 428 V C 0.669 176.666 176.094 -0.161 0.000 1.089 428 V CA 0.169 62.368 62.300 -0.167 0.000 1.212 428 V CB -0.027 31.577 31.823 -0.365 0.000 0.912 428 V HN 0.658 nan 8.190 nan 0.000 0.497 429 K N 2.346 122.644 120.400 -0.170 0.000 2.168 429 K HA 0.305 4.605 4.320 -0.033 0.000 0.239 429 K C 0.506 177.079 176.600 -0.045 0.000 0.999 429 K CA -0.856 55.392 56.287 -0.064 0.000 0.900 429 K CB 0.887 33.391 32.500 0.007 0.000 1.111 429 K HN 0.543 nan 8.250 nan 0.000 0.452 430 D N 0.549 121.020 120.400 0.119 0.000 2.104 430 D HA -0.181 4.439 4.640 -0.033 0.000 0.194 430 D C 1.860 178.315 176.300 0.259 0.000 0.994 430 D CA 1.873 56.042 54.000 0.282 0.000 0.830 430 D CB -0.391 40.560 40.800 0.251 0.000 0.959 430 D HN 0.586 nan 8.370 nan 0.000 0.452 431 S N -0.036 115.760 115.700 0.160 0.000 2.400 431 S HA -0.209 4.241 4.470 -0.033 0.000 0.234 431 S C 2.239 177.026 174.600 0.313 0.000 1.049 431 S CA 1.671 59.997 58.200 0.210 0.000 1.039 431 S CB -1.178 62.093 63.200 0.118 0.000 0.856 431 S HN 0.310 nan 8.310 nan 0.000 0.465 432 G N -0.288 108.577 108.800 0.108 0.000 2.421 432 G HA2 -0.014 3.927 3.960 -0.033 0.000 0.217 432 G HA3 -0.014 3.927 3.960 -0.033 0.000 0.217 432 G C 1.115 176.015 174.900 0.000 0.000 1.143 432 G CA 0.734 45.841 45.100 0.011 0.000 0.784 432 G HN 0.630 nan 8.290 nan 0.000 0.541 433 Y N -1.400 119.013 120.300 0.188 0.000 2.243 433 Y HA 0.093 4.623 4.550 -0.034 0.000 0.293 433 Y C 2.407 178.394 175.900 0.146 0.000 1.124 433 Y CA 0.100 58.277 58.100 0.129 0.000 1.159 433 Y CB -0.669 37.853 38.460 0.104 0.000 1.008 433 Y HN 0.348 nan 8.280 nan 0.000 0.527 434 W N -0.400 121.015 121.300 0.192 0.000 2.342 434 W HA -0.323 4.321 4.660 -0.026 0.000 0.297 434 W C 2.192 178.755 176.519 0.073 0.000 1.213 434 W CA 1.961 59.374 57.345 0.113 0.000 1.251 434 W CB -0.690 28.842 29.460 0.121 0.000 1.136 434 W HN 0.178 nan 8.180 nan 0.000 0.526 435 Y N 0.481 120.876 120.300 0.159 0.000 2.263 435 Y HA -0.117 4.415 4.550 -0.029 0.000 0.292 435 Y C 2.815 178.561 175.900 -0.257 0.000 1.130 435 Y CA 2.019 60.060 58.100 -0.098 0.000 1.179 435 Y CB -1.083 37.478 38.460 0.170 0.000 0.998 435 Y HN -0.061 nan 8.280 nan 0.000 0.532 436 S N 0.163 115.806 115.700 -0.096 0.000 2.387 436 S HA -0.237 4.213 4.470 -0.033 0.000 0.230 436 S C 1.991 176.410 174.600 -0.302 0.000 1.035 436 S CA 1.763 59.862 58.200 -0.169 0.000 1.014 436 S CB -0.435 62.767 63.200 0.003 0.000 0.836 436 S HN 0.580 nan 8.310 nan 0.000 0.466 437 N N 0.804 119.312 118.700 -0.321 0.000 2.062 437 N HA -0.065 4.656 4.740 -0.033 0.000 0.191 437 N C 1.872 177.032 175.510 -0.583 0.000 1.042 437 N CA 1.613 54.428 53.050 -0.392 0.000 0.845 437 N CB -0.912 37.353 38.487 -0.369 0.000 1.024 437 N HN 0.269 nan 8.380 nan 0.000 0.424 438 V N 1.359 120.749 119.914 -0.873 0.000 2.250 438 V HA -0.245 3.855 4.120 -0.033 0.000 0.250 438 V C 2.546 177.916 176.094 -1.208 0.000 1.060 438 V CA 1.489 63.142 62.300 -1.079 0.000 1.030 438 V CB -0.755 30.245 31.823 -1.371 0.000 0.643 438 V HN 0.063 nan 8.190 nan 0.000 0.445 439 V N 0.161 119.287 119.914 -1.313 0.000 2.231 439 V HA -0.327 3.773 4.120 -0.033 0.000 0.248 439 V C 2.957 178.694 176.094 -0.595 0.000 1.054 439 V CA 3.071 64.674 62.300 -1.161 0.000 1.015 439 V CB -1.315 30.048 31.823 -0.767 0.000 0.638 439 V HN 0.683 nan 8.190 nan 0.000 0.444 440 K N 0.299 120.446 120.400 -0.423 0.000 2.059 440 K HA -0.300 4.000 4.320 -0.033 0.000 0.212 440 K C 1.617 178.095 176.600 -0.204 0.000 1.050 440 K CA 2.445 58.586 56.287 -0.243 0.000 0.927 440 K CB -1.425 30.953 32.500 -0.202 0.000 0.714 440 K HN 0.802 nan 8.250 nan 0.000 0.447 441 N N -0.021 118.516 118.700 -0.270 0.000 2.461 441 N HA -0.015 4.706 4.740 -0.033 0.000 0.188 441 N C 0.224 175.663 175.510 -0.117 0.000 1.134 441 N CA 0.237 53.176 53.050 -0.185 0.000 0.878 441 N CB 0.138 38.498 38.487 -0.213 0.000 0.972 441 N HN 0.558 nan 8.380 nan 0.000 0.456 442 N N 0.343 118.956 118.700 -0.145 0.000 2.710 442 N HA -0.187 4.533 4.740 -0.033 0.000 0.249 442 N C -0.368 175.277 175.510 0.224 0.000 1.059 442 N CA 1.054 54.179 53.050 0.124 0.000 0.720 442 N CB -1.050 37.590 38.487 0.256 0.000 0.983 442 N HN 0.539 nan 8.380 nan 0.000 0.544 443 G N -2.174 106.578 108.800 -0.080 0.000 2.333 443 G HA2 0.346 4.287 3.960 -0.033 0.000 0.288 443 G HA3 0.346 4.287 3.960 -0.033 0.000 0.288 443 G C -1.859 172.944 174.900 -0.162 0.000 1.286 443 G CA -0.764 44.402 45.100 0.111 0.000 0.865 443 G HN 0.235 nan 8.290 nan 0.000 0.506 444 L N 2.462 123.636 121.223 -0.081 0.000 2.305 444 L HA 0.430 4.750 4.340 -0.033 0.000 0.281 444 L C 1.296 178.077 176.870 -0.148 0.000 1.085 444 L CA -0.212 54.547 54.840 -0.134 0.000 0.813 444 L CB 0.479 42.498 42.059 -0.066 0.000 1.157 444 L HN 0.937 nan 8.230 nan 0.000 0.436 445 E N 0.000 120.117 120.200 -0.138 0.000 2.725 445 E HA 0.000 4.330 4.350 -0.033 0.000 0.291 445 E CA 0.000 56.331 56.400 -0.115 0.000 0.976 445 E CB 0.000 29.662 29.700 -0.064 0.000 0.812 445 E HN 0.000 nan 8.360 nan 0.000 0.440