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 2wc4_1_A DATA FIRST_RESID 3 DATA SEQUENCE VKKFPEGFLW GVATASYQIE GSPLADGAGM SIWHTFSHTP GNVKNGDTGD DATA SEQUENCE VACDHYNRWK EDIEIIEKLG VKAYRFSISW PRILPEGTGR VNQKGLDFYN DATA SEQUENCE RIIDTLLEKG ITPFVTIYHW DLPFALQLKG GWANREIADW FAEYSRVLFE DATA SEQUENCE NFGDRVKNWI TLNEPWVVAI VGHLYGVHAP GMRDIYVAFR AVHNLLRAHA DATA SEQUENCE RAVKVFRETV KDGKIGIVFN NGYFEPASEK EEDIRAVRFM HQFNNYPLFL DATA SEQUENCE NPIYRGDYPE LVLEFAREYL PENYKDDMSE IQEKIDFVGL NYYSGHLVKF DATA SEQUENCE DPDAPAKVSF 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 0.000 175.887 176.094 -0.345 0.000 1.182 3 V CA 0.000 62.187 62.300 -0.188 0.000 1.235 3 V CB 0.000 31.759 31.823 -0.108 0.000 1.184 4 K N 2.707 122.829 120.400 -0.463 0.000 2.579 4 K HA 0.530 5.710 4.320 1.434 0.000 0.225 4 K C -0.750 175.620 176.600 -0.384 0.000 0.992 4 K CA -0.722 54.987 56.287 -0.964 0.000 1.018 4 K CB 1.960 33.511 32.500 -1.581 0.000 1.249 4 K HN 0.479 nan 8.250 nan 0.000 0.489 5 K N 1.836 122.236 120.400 0.001 0.000 2.174 5 K HA 0.367 5.547 4.320 1.434 0.000 0.275 5 K C -0.778 176.042 176.600 0.366 0.000 1.015 5 K CA -0.272 56.150 56.287 0.225 0.000 0.933 5 K CB 0.480 33.078 32.500 0.163 0.000 1.025 5 K HN 0.129 nan 8.250 nan 0.000 0.463 6 F N 3.432 123.493 119.950 0.185 0.000 2.380 6 F HA 0.395 5.778 4.527 1.427 0.000 0.319 6 F C -1.524 174.299 175.800 0.038 0.000 1.113 6 F CA -2.124 55.894 58.000 0.030 0.000 1.056 6 F CB 0.413 39.215 39.000 -0.331 0.000 1.289 6 F HN 0.499 nan 8.300 nan 0.000 0.515 7 P HA 0.000 nan 4.420 nan 0.000 0.268 7 P C -1.053 176.372 177.300 0.208 0.000 1.208 7 P CA -0.197 62.988 63.100 0.141 0.000 0.777 7 P CB 0.337 32.121 31.700 0.140 0.000 0.875 8 E N 1.573 121.862 120.200 0.148 0.000 2.415 8 E HA 0.278 5.488 4.350 1.434 0.000 0.263 8 E C 1.097 177.785 176.600 0.147 0.000 0.995 8 E CA 0.803 57.288 56.400 0.142 0.000 0.915 8 E CB -0.707 29.051 29.700 0.097 0.000 0.951 8 E HN 0.703 nan 8.360 nan 0.000 0.449 9 G N 3.513 112.405 108.800 0.153 0.000 2.175 9 G HA2 -0.322 4.499 3.960 1.434 0.000 0.244 9 G HA3 -0.322 4.499 3.960 1.434 0.000 0.244 9 G C 0.068 175.034 174.900 0.110 0.000 0.982 9 G CA -0.105 45.065 45.100 0.117 0.000 0.641 9 G HN 0.599 nan 8.290 nan 0.000 0.527 10 F N 1.635 121.579 119.950 -0.010 0.000 2.607 10 F HA 0.437 5.821 4.527 1.428 0.000 0.374 10 F C 0.850 176.485 175.800 -0.275 0.000 1.104 10 F CA -0.006 57.902 58.000 -0.153 0.000 1.296 10 F CB 0.384 39.272 39.000 -0.186 0.000 1.085 10 F HN 0.062 nan 8.300 nan 0.000 0.584 11 L N 6.966 127.664 121.223 -0.875 0.000 2.255 11 L HA 0.163 5.363 4.340 1.434 0.000 0.289 11 L C -1.157 175.247 176.870 -0.776 0.000 1.046 11 L CA -0.502 53.989 54.840 -0.580 0.000 0.816 11 L CB 0.475 42.308 42.059 -0.377 0.000 1.197 11 L HN 0.699 nan 8.230 nan 0.000 0.427 12 W N 3.674 124.839 121.300 -0.225 0.000 2.361 12 W HA 0.581 6.098 4.660 1.428 0.000 0.309 12 W C 0.631 176.979 176.519 -0.286 0.000 1.122 12 W CA -0.276 56.976 57.345 -0.154 0.000 1.208 12 W CB 1.672 31.054 29.460 -0.130 0.000 1.246 12 W HN 0.481 nan 8.180 nan 0.000 0.490 13 G N 1.014 109.678 108.800 -0.227 0.000 2.818 13 G HA2 0.766 5.586 3.960 1.434 0.000 0.286 13 G HA3 0.766 5.586 3.960 1.434 0.000 0.286 13 G C -1.223 173.781 174.900 0.173 0.000 1.364 13 G CA -0.910 43.986 45.100 -0.340 0.000 0.938 13 G HN 0.636 nan 8.290 nan 0.000 0.490 14 V N -3.559 116.556 119.914 0.335 0.000 3.102 14 V HA 0.986 5.966 4.120 1.434 0.000 0.312 14 V C -0.213 176.127 176.094 0.411 0.000 1.135 14 V CA -0.862 61.633 62.300 0.326 0.000 1.022 14 V CB 1.355 33.316 31.823 0.230 0.000 1.056 14 V HN 1.846 nan 8.190 nan 0.000 0.436 15 A N 1.549 124.483 122.820 0.190 0.000 2.449 15 A HA 1.011 6.191 4.320 1.434 0.000 0.302 15 A C -0.206 177.196 177.584 -0.304 0.000 1.048 15 A CA 0.015 52.107 52.037 0.092 0.000 0.708 15 A CB 1.893 21.055 19.000 0.271 0.000 1.274 15 A HN 1.970 nan 8.150 nan 0.000 0.410 16 T N -1.561 112.875 114.554 -0.196 0.000 2.804 16 T HA 0.917 6.127 4.350 1.434 0.000 0.290 16 T C -0.344 174.334 174.700 -0.036 0.000 1.099 16 T CA -0.186 61.714 62.100 -0.334 0.000 1.011 16 T CB 1.671 70.456 68.868 -0.138 0.000 1.291 16 T HN 2.185 nan 8.240 nan 0.000 0.523 17 A N 0.470 123.262 122.820 -0.046 0.000 2.498 17 A HA 0.730 5.910 4.320 1.434 0.000 0.298 17 A C 1.202 178.782 177.584 -0.007 0.000 1.075 17 A CA -0.143 51.782 52.037 -0.187 0.000 0.714 17 A CB 1.399 19.966 19.000 -0.722 0.000 1.299 17 A HN 1.443 nan 8.150 nan 0.000 0.407 18 S N 0.875 116.656 115.700 0.135 0.000 2.359 18 S HA -0.284 5.046 4.470 1.434 0.000 0.222 18 S C 1.697 176.422 174.600 0.209 0.000 1.038 18 S CA 2.181 60.551 58.200 0.283 0.000 1.051 18 S CB -0.875 62.578 63.200 0.421 0.000 0.944 18 S HN 0.978 nan 8.310 nan 0.000 0.433 19 Y N 2.675 123.025 120.300 0.083 0.000 2.352 19 Y HA 0.006 5.415 4.550 1.432 0.000 0.292 19 Y C 2.620 178.410 175.900 -0.184 0.000 1.136 19 Y CA 1.497 59.596 58.100 -0.001 0.000 1.227 19 Y CB -0.425 38.084 38.460 0.081 0.000 0.991 19 Y HN 0.388 nan 8.280 nan 0.000 0.545 20 Q N -0.410 119.245 119.800 -0.242 0.000 2.230 20 Q HA -0.053 5.147 4.340 1.434 0.000 0.202 20 Q C 1.916 177.836 176.000 -0.133 0.000 0.963 20 Q CA 1.752 57.373 55.803 -0.304 0.000 0.866 20 Q CB 0.060 28.592 28.738 -0.343 0.000 0.931 20 Q HN 0.754 nan 8.270 nan 0.000 0.452 21 I N -4.046 116.475 120.570 -0.081 0.000 4.244 21 I HA 0.148 5.178 4.170 1.434 0.000 0.318 21 I C 1.459 177.636 176.117 0.100 0.000 1.282 21 I CA 0.049 61.351 61.300 0.005 0.000 1.276 21 I CB 0.224 38.186 38.000 -0.064 0.000 1.183 21 I HN -0.121 nan 8.210 nan 0.000 0.431 22 E N 2.486 122.752 120.200 0.110 0.000 2.072 22 E HA 0.168 5.378 4.350 1.434 0.000 0.190 22 E C 1.430 178.083 176.600 0.088 0.000 0.982 22 E CA 0.873 57.402 56.400 0.214 0.000 0.803 22 E CB -0.231 29.603 29.700 0.223 0.000 0.755 22 E HN 0.645 nan 8.360 nan 0.000 0.453 23 G N 0.728 109.485 108.800 -0.071 0.000 2.692 23 G HA2 -0.346 4.474 3.960 1.434 0.000 0.248 23 G HA3 -0.346 4.474 3.960 1.434 0.000 0.248 23 G C 0.145 174.945 174.900 -0.167 0.000 1.340 23 G CA -0.141 44.889 45.100 -0.116 0.000 0.896 23 G HN 0.274 nan 8.290 nan 0.000 0.570 24 S N -0.117 115.478 115.700 -0.174 0.000 3.559 24 S HA -0.166 5.164 4.470 1.434 0.000 0.369 24 S C -0.323 174.049 174.600 -0.381 0.000 0.987 24 S CA 1.368 59.380 58.200 -0.315 0.000 1.187 24 S CB -0.735 62.143 63.200 -0.538 0.000 0.914 24 S HN 0.996 nan 8.310 nan 0.000 0.480 25 P HA -0.064 nan 4.420 nan 0.000 0.221 25 P C 0.879 178.066 177.300 -0.189 0.000 1.145 25 P CA 1.003 64.038 63.100 -0.109 0.000 0.795 25 P CB 0.065 31.817 31.700 0.088 0.000 0.775 26 L N -2.032 119.055 121.223 -0.228 0.000 2.766 26 L HA 0.337 5.537 4.340 1.434 0.000 0.242 26 L C 1.111 177.876 176.870 -0.176 0.000 1.136 26 L CA -0.521 54.195 54.840 -0.206 0.000 0.933 26 L CB -0.018 41.912 42.059 -0.215 0.000 1.241 26 L HN -0.175 nan 8.230 nan 0.000 0.522 27 A N 0.051 122.717 122.820 -0.256 0.000 2.483 27 A HA 0.104 5.284 4.320 1.434 0.000 0.238 27 A C 0.512 178.029 177.584 -0.112 0.000 1.070 27 A CA 0.079 51.987 52.037 -0.216 0.000 0.770 27 A CB -0.004 18.745 19.000 -0.418 0.000 1.008 27 A HN 0.510 nan 8.150 nan 0.000 0.497 28 D N 0.390 120.780 120.400 -0.016 0.000 2.772 28 D HA -0.196 5.304 4.640 1.434 0.000 0.233 28 D C 0.972 177.290 176.300 0.030 0.000 1.143 28 D CA 2.349 56.373 54.000 0.041 0.000 0.700 28 D CB -1.510 39.361 40.800 0.119 0.000 1.076 28 D HN 1.967 nan 8.370 nan 0.000 0.430 29 G N -1.436 107.365 108.800 0.002 0.000 2.143 29 G HA2 -0.135 4.685 3.960 1.434 0.000 0.249 29 G HA3 -0.135 4.685 3.960 1.434 0.000 0.249 29 G C 0.547 175.453 174.900 0.009 0.000 0.981 29 G CA 0.725 45.830 45.100 0.008 0.000 0.665 29 G HN 1.221 nan 8.290 nan 0.000 0.528 30 A N 0.034 122.848 122.820 -0.010 0.000 2.483 30 A HA 0.661 5.841 4.320 1.434 0.000 0.238 30 A C 1.223 178.794 177.584 -0.023 0.000 1.070 30 A CA 1.023 53.062 52.037 0.003 0.000 0.770 30 A CB 0.399 19.386 19.000 -0.022 0.000 1.008 30 A HN 1.779 nan 8.150 nan 0.000 0.497 31 G N 0.463 109.264 108.800 0.001 0.000 2.504 31 G HA2 0.502 5.322 3.960 1.434 0.000 0.288 31 G HA3 0.502 5.322 3.960 1.434 0.000 0.288 31 G C 0.151 175.029 174.900 -0.037 0.000 1.182 31 G CA -0.879 44.208 45.100 -0.021 0.000 0.894 31 G HN 0.743 nan 8.290 nan 0.000 0.521 32 M N 0.670 120.238 119.600 -0.053 0.000 2.226 32 M HA 0.239 5.579 4.480 1.434 0.000 0.324 32 M C 0.941 177.278 176.300 0.062 0.000 1.112 32 M CA -0.028 55.224 55.300 -0.079 0.000 1.176 32 M CB 1.149 33.672 32.600 -0.129 0.000 1.430 32 M HN 0.644 nan 8.290 nan 0.000 0.462 33 S N 1.348 117.119 115.700 0.119 0.000 2.718 33 S HA 0.473 5.803 4.470 1.434 0.000 0.300 33 S C 0.782 175.511 174.600 0.215 0.000 1.117 33 S CA -1.004 57.306 58.200 0.182 0.000 1.002 33 S CB 0.809 64.138 63.200 0.215 0.000 1.092 33 S HN 0.789 nan 8.310 nan 0.000 0.542 34 I N -2.906 117.795 120.570 0.219 0.000 2.756 34 I HA 0.145 5.175 4.170 1.434 0.000 0.262 34 I C 1.441 177.564 176.117 0.009 0.000 1.225 34 I CA 0.614 62.011 61.300 0.162 0.000 1.472 34 I CB -0.308 37.738 38.000 0.077 0.000 1.094 34 I HN 0.627 nan 8.210 nan 0.000 0.454 35 W N 0.872 122.164 121.300 -0.013 0.000 2.576 35 W HA -0.007 5.512 4.660 1.433 0.000 0.270 35 W C 2.642 179.077 176.519 -0.141 0.000 1.255 35 W CA 1.205 58.458 57.345 -0.153 0.000 1.314 35 W CB -0.264 28.876 29.460 -0.533 0.000 1.101 35 W HN 0.263 nan 8.180 nan 0.000 0.595 36 H N 0.046 119.143 119.070 0.044 0.000 2.321 36 H HA -0.193 5.223 4.556 1.433 0.000 0.300 36 H C 2.381 177.838 175.328 0.214 0.000 1.087 36 H CA 3.065 59.260 56.048 0.246 0.000 1.319 36 H CB -0.362 29.495 29.762 0.159 0.000 1.379 36 H HN -0.005 nan 8.280 nan 0.000 0.501 37 T N -2.169 112.420 114.554 0.059 0.000 2.777 37 T HA -0.184 5.027 4.350 1.434 0.000 0.266 37 T C 2.015 176.726 174.700 0.019 0.000 1.040 37 T CA 1.135 63.186 62.100 -0.083 0.000 1.141 37 T CB -0.902 67.791 68.868 -0.291 0.000 0.868 37 T HN 0.299 nan 8.240 nan 0.000 0.444 38 F N 3.362 123.244 119.950 -0.113 0.000 2.069 38 F HA -0.115 5.272 4.527 1.434 0.000 0.298 38 F C 2.741 178.512 175.800 -0.048 0.000 1.113 38 F CA 1.894 59.792 58.000 -0.170 0.000 1.214 38 F CB -0.523 38.182 39.000 -0.491 0.000 0.978 38 F HN 0.340 nan 8.300 nan 0.000 0.474 39 S N -1.697 114.103 115.700 0.167 0.000 2.453 39 S HA -0.158 5.172 4.470 1.434 0.000 0.231 39 S C 1.717 176.241 174.600 -0.126 0.000 1.005 39 S CA 0.925 59.207 58.200 0.136 0.000 0.949 39 S CB -0.926 62.521 63.200 0.412 0.000 0.774 39 S HN 0.532 nan 8.310 nan 0.000 0.510 40 H N 1.365 120.366 119.070 -0.115 0.000 2.543 40 H HA 0.212 5.628 4.556 1.434 0.000 0.269 40 H C -0.190 175.053 175.328 -0.141 0.000 1.005 40 H CA 0.574 56.526 56.048 -0.160 0.000 1.146 40 H CB 0.021 29.613 29.762 -0.283 0.000 1.353 40 H HN 0.378 nan 8.280 nan 0.000 0.595 41 T N 3.223 117.712 114.554 -0.109 0.000 2.767 41 T HA 0.221 5.431 4.350 1.434 0.000 0.288 41 T C -2.295 172.314 174.700 -0.153 0.000 0.963 41 T CA -1.416 60.603 62.100 -0.134 0.000 1.019 41 T CB 1.820 70.571 68.868 -0.196 0.000 0.923 41 T HN 0.056 nan 8.240 nan 0.000 0.468 42 P HA 0.251 nan 4.420 nan 0.000 0.266 42 P C 1.086 178.326 177.300 -0.100 0.000 1.195 42 P CA 0.836 63.888 63.100 -0.079 0.000 0.768 42 P CB 0.387 32.060 31.700 -0.045 0.000 0.838 43 G N 2.671 111.421 108.800 -0.083 0.000 2.217 43 G HA2 -0.260 4.561 3.960 1.434 0.000 0.246 43 G HA3 -0.260 4.561 3.960 1.434 0.000 0.246 43 G C 1.127 175.968 174.900 -0.099 0.000 0.990 43 G CA 0.007 45.065 45.100 -0.070 0.000 0.627 43 G HN 0.492 nan 8.290 nan 0.000 0.522 44 N N -0.310 118.267 118.700 -0.206 0.000 2.415 44 N HA 0.240 5.840 4.740 1.434 0.000 0.176 44 N C 0.432 175.900 175.510 -0.069 0.000 1.042 44 N CA 1.201 54.056 53.050 -0.324 0.000 0.902 44 N CB 0.625 38.463 38.487 -1.082 0.000 0.986 44 N HN 0.412 nan 8.380 nan 0.000 0.447 45 V N 1.409 121.325 119.914 0.004 0.000 2.638 45 V HA 0.220 5.200 4.120 1.434 0.000 0.306 45 V C 0.013 176.156 176.094 0.082 0.000 1.052 45 V CA -1.207 61.175 62.300 0.138 0.000 0.885 45 V CB 2.599 34.578 31.823 0.259 0.000 0.999 45 V HN -0.059 nan 8.190 nan 0.000 0.424 46 K N 3.777 124.221 120.400 0.073 0.000 2.550 46 K HA 0.000 5.181 4.320 1.434 0.000 0.280 46 K C 0.688 177.319 176.600 0.051 0.000 0.987 46 K CA 0.537 56.854 56.287 0.049 0.000 1.048 46 K CB -0.045 32.477 32.500 0.036 0.000 0.879 46 K HN 0.761 nan 8.250 nan 0.000 0.491 47 N N 0.969 119.696 118.700 0.045 0.000 2.815 47 N HA -0.200 5.400 4.740 1.434 0.000 0.247 47 N C 0.589 176.129 175.510 0.050 0.000 1.030 47 N CA 1.365 54.444 53.050 0.049 0.000 0.881 47 N CB -1.380 37.144 38.487 0.063 0.000 1.134 47 N HN 1.036 nan 8.380 nan 0.000 0.582 48 G N -0.119 108.707 108.800 0.044 0.000 2.198 48 G HA2 -0.313 4.507 3.960 1.434 0.000 0.260 48 G HA3 -0.313 4.507 3.960 1.434 0.000 0.260 48 G C -0.288 174.646 174.900 0.056 0.000 1.025 48 G CA 0.571 45.688 45.100 0.028 0.000 0.769 48 G HN 0.513 nan 8.290 nan 0.000 0.507 49 D N 0.612 121.090 120.400 0.131 0.000 2.399 49 D HA 0.527 6.027 4.640 1.434 0.000 0.241 49 D C 1.169 177.627 176.300 0.264 0.000 1.133 49 D CA 1.283 55.424 54.000 0.235 0.000 0.890 49 D CB 1.170 42.144 40.800 0.289 0.000 1.201 49 D HN 0.577 nan 8.370 nan 0.000 0.432 50 T N -2.787 111.847 114.554 0.134 0.000 2.864 50 T HA 0.601 5.812 4.350 1.434 0.000 0.289 50 T C 0.825 175.241 174.700 -0.473 0.000 1.082 50 T CA -0.934 61.082 62.100 -0.140 0.000 1.009 50 T CB 1.519 70.207 68.868 -0.300 0.000 1.234 50 T HN 0.172 nan 8.240 nan 0.000 0.526 51 G N -0.279 108.092 108.800 -0.714 0.000 3.383 51 G HA2 0.193 5.013 3.960 1.434 0.000 0.251 51 G HA3 0.193 5.013 3.960 1.434 0.000 0.251 51 G C 0.438 175.069 174.900 -0.448 0.000 1.203 51 G CA -0.243 44.218 45.100 -1.065 0.000 0.852 51 G HN 0.717 nan 8.290 nan 0.000 0.531 52 D N 0.050 120.372 120.400 -0.131 0.000 2.144 52 D HA -0.084 5.416 4.640 1.434 0.000 0.199 52 D C 2.324 178.591 176.300 -0.055 0.000 0.984 52 D CA 0.900 54.906 54.000 0.011 0.000 0.834 52 D CB 0.444 41.303 40.800 0.097 0.000 0.955 52 D HN 0.290 nan 8.370 nan 0.000 0.465 53 V N -0.837 119.027 119.914 -0.084 0.000 3.058 53 V HA 0.393 5.373 4.120 1.434 0.000 0.233 53 V C 1.204 177.255 176.094 -0.072 0.000 1.255 53 V CA 0.570 62.828 62.300 -0.070 0.000 1.267 53 V CB 0.001 31.785 31.823 -0.067 0.000 1.049 53 V HN 0.288 nan 8.190 nan 0.000 0.486 54 A N 0.198 122.955 122.820 -0.105 0.000 5.382 54 A HA -0.366 4.814 4.320 1.434 0.000 0.307 54 A C 1.357 178.977 177.584 0.061 0.000 1.937 54 A CA 1.685 53.723 52.037 0.002 0.000 0.715 54 A CB -2.038 16.947 19.000 -0.026 0.000 1.293 54 A HN 0.680 nan 8.150 nan 0.000 0.374 55 C N 0.072 119.462 119.300 0.149 0.000 2.673 55 C HA 0.462 5.782 4.460 1.434 0.000 0.274 55 C C 1.015 176.092 174.990 0.144 0.000 1.276 55 C CA 1.024 60.148 59.018 0.175 0.000 1.701 55 C CB -1.122 26.713 27.740 0.159 0.000 1.836 55 C HN 1.114 nan 8.230 nan 0.000 0.596 56 D N 0.276 120.752 120.400 0.126 0.000 2.751 56 D HA -0.269 5.231 4.640 1.434 0.000 0.233 56 D C 0.655 177.079 176.300 0.206 0.000 1.149 56 D CA 1.030 55.109 54.000 0.132 0.000 0.682 56 D CB -1.542 39.307 40.800 0.081 0.000 1.068 56 D HN 0.748 nan 8.370 nan 0.000 0.429 57 H N -1.436 117.734 119.070 0.168 0.000 2.491 57 H HA -0.101 5.316 4.556 1.435 0.000 0.290 57 H C 1.685 177.265 175.328 0.420 0.000 1.050 57 H CA 1.908 58.103 56.048 0.245 0.000 1.309 57 H CB -0.167 29.737 29.762 0.237 0.000 1.392 57 H HN 0.440 nan 8.280 nan 0.000 0.554 58 Y N 0.825 121.258 120.300 0.222 0.000 2.193 58 Y HA -0.248 5.161 4.550 1.433 0.000 0.285 58 Y C 1.638 177.702 175.900 0.272 0.000 1.166 58 Y CA 2.046 60.184 58.100 0.064 0.000 1.181 58 Y CB -0.113 38.236 38.460 -0.184 0.000 0.976 58 Y HN 0.373 nan 8.280 nan 0.000 0.520 59 N N -0.711 118.129 118.700 0.232 0.000 2.388 59 N HA 0.053 5.653 4.740 1.434 0.000 0.176 59 N C 0.945 176.440 175.510 -0.024 0.000 1.062 59 N CA 0.487 53.611 53.050 0.123 0.000 0.895 59 N CB 0.103 38.644 38.487 0.090 0.000 1.018 59 N HN 0.393 nan 8.380 nan 0.000 0.456 60 R N 0.655 121.126 120.500 -0.049 0.000 2.509 60 R HA 0.135 5.335 4.340 1.434 0.000 0.300 60 R C 1.561 177.645 176.300 -0.361 0.000 0.985 60 R CA -0.309 55.667 56.100 -0.208 0.000 1.092 60 R CB -0.015 30.242 30.300 -0.072 0.000 1.237 60 R HN 0.322 nan 8.270 nan 0.000 0.546 61 W N 1.630 122.680 121.300 -0.418 0.000 2.321 61 W HA -0.203 5.317 4.660 1.432 0.000 0.306 61 W C 1.206 177.527 176.519 -0.329 0.000 1.217 61 W CA 0.876 57.807 57.345 -0.690 0.000 1.257 61 W CB -0.700 28.310 29.460 -0.749 0.000 1.145 61 W HN 0.016 nan 8.180 nan 0.000 0.509 62 K N 1.325 120.974 120.400 -1.252 0.000 2.026 62 K HA -0.252 4.928 4.320 1.434 0.000 0.208 62 K C 2.306 178.636 176.600 -0.450 0.000 1.048 62 K CA 1.986 57.697 56.287 -0.959 0.000 0.929 62 K CB -0.497 31.224 32.500 -1.299 0.000 0.713 62 K HN 0.171 nan 8.250 nan 0.000 0.439 63 E N 0.382 120.336 120.200 -0.409 0.000 2.118 63 E HA -0.237 4.974 4.350 1.434 0.000 0.195 63 E C 1.154 177.659 176.600 -0.159 0.000 0.992 63 E CA 1.697 57.955 56.400 -0.236 0.000 0.804 63 E CB 0.023 29.608 29.700 -0.192 0.000 0.741 63 E HN 0.312 nan 8.360 nan 0.000 0.458 64 D N 0.368 120.692 120.400 -0.127 0.000 2.149 64 D HA -0.082 5.418 4.640 1.434 0.000 0.201 64 D C 2.057 178.286 176.300 -0.118 0.000 0.972 64 D CA 0.767 54.734 54.000 -0.054 0.000 0.835 64 D CB -0.121 40.757 40.800 0.129 0.000 0.966 64 D HN 0.326 nan 8.370 nan 0.000 0.476 65 I N 0.989 121.483 120.570 -0.127 0.000 2.394 65 I HA -0.200 4.830 4.170 1.434 0.000 0.251 65 I C 2.041 178.085 176.117 -0.122 0.000 1.136 65 I CA 0.987 62.193 61.300 -0.157 0.000 1.425 65 I CB -0.145 37.806 38.000 -0.082 0.000 1.079 65 I HN -0.033 nan 8.210 nan 0.000 0.425 66 E N 0.859 120.987 120.200 -0.120 0.000 2.204 66 E HA -0.170 5.040 4.350 1.434 0.000 0.194 66 E C 2.239 178.792 176.600 -0.079 0.000 0.989 66 E CA 1.025 57.367 56.400 -0.096 0.000 0.824 66 E CB 0.011 29.646 29.700 -0.109 0.000 0.756 66 E HN 0.511 nan 8.360 nan 0.000 0.477 67 I N 0.833 121.351 120.570 -0.086 0.000 2.202 67 I HA -0.262 4.768 4.170 1.434 0.000 0.242 67 I C 2.264 178.343 176.117 -0.063 0.000 1.091 67 I CA 0.967 62.225 61.300 -0.070 0.000 1.368 67 I CB -0.220 37.735 38.000 -0.074 0.000 1.058 67 I HN 0.105 nan 8.210 nan 0.000 0.410 68 I N 0.717 121.233 120.570 -0.090 0.000 2.151 68 I HA -0.346 4.684 4.170 1.434 0.000 0.243 68 I C 2.658 178.753 176.117 -0.037 0.000 1.080 68 I CA 1.743 63.001 61.300 -0.069 0.000 1.339 68 I CB -0.527 37.393 38.000 -0.132 0.000 1.039 68 I HN 0.340 nan 8.210 nan 0.000 0.409 69 E N 1.723 121.896 120.200 -0.045 0.000 2.038 69 E HA -0.319 4.891 4.350 1.434 0.000 0.195 69 E C 2.271 178.857 176.600 -0.023 0.000 1.000 69 E CA 1.691 58.075 56.400 -0.027 0.000 0.803 69 E CB -0.091 29.591 29.700 -0.030 0.000 0.750 69 E HN 0.335 nan 8.360 nan 0.000 0.448 70 K N 0.330 120.715 120.400 -0.025 0.000 2.103 70 K HA -0.140 5.041 4.320 1.434 0.000 0.207 70 K C 2.135 178.733 176.600 -0.002 0.000 1.048 70 K CA 1.257 57.538 56.287 -0.011 0.000 0.930 70 K CB -0.099 32.398 32.500 -0.005 0.000 0.716 70 K HN 0.241 nan 8.250 nan 0.000 0.444 71 L N -0.392 120.826 121.223 -0.008 0.000 2.478 71 L HA 0.049 5.249 4.340 1.434 0.000 0.223 71 L C 1.269 178.111 176.870 -0.046 0.000 1.140 71 L CA 0.646 55.480 54.840 -0.009 0.000 0.842 71 L CB -0.133 41.929 42.059 0.005 0.000 0.953 71 L HN 0.609 nan 8.230 nan 0.000 0.452 72 G N 0.042 108.819 108.800 -0.039 0.000 2.148 72 G HA2 -0.261 4.559 3.960 1.434 0.000 0.254 72 G HA3 -0.261 4.559 3.960 1.434 0.000 0.254 72 G C 0.318 175.188 174.900 -0.050 0.000 0.981 72 G CA 0.137 45.207 45.100 -0.050 0.000 0.670 72 G HN 0.119 nan 8.290 nan 0.000 0.528 73 V N 0.950 120.846 119.914 -0.029 0.000 2.655 73 V HA 0.226 5.206 4.120 1.434 0.000 0.300 73 V C 1.466 177.589 176.094 0.048 0.000 1.044 73 V CA 0.540 62.847 62.300 0.010 0.000 1.095 73 V CB 1.442 33.315 31.823 0.083 0.000 0.952 73 V HN 0.244 nan 8.190 nan 0.000 0.485 74 K N 2.931 123.372 120.400 0.069 0.000 2.361 74 K HA 0.399 5.579 4.320 1.434 0.000 0.194 74 K C 0.328 176.983 176.600 0.091 0.000 1.032 74 K CA 0.539 56.871 56.287 0.076 0.000 1.048 74 K CB 0.826 33.377 32.500 0.084 0.000 0.842 74 K HN 0.726 nan 8.250 nan 0.000 0.526 75 A N 0.575 123.441 122.820 0.078 0.000 2.515 75 A HA 0.552 5.732 4.320 1.434 0.000 0.298 75 A C -1.964 175.818 177.584 0.331 0.000 1.059 75 A CA -0.636 51.500 52.037 0.164 0.000 0.698 75 A CB 1.287 20.276 19.000 -0.020 0.000 1.289 75 A HN 0.118 nan 8.150 nan 0.000 0.404 76 Y N 1.785 122.265 120.300 0.301 0.000 2.326 76 Y HA 0.576 5.986 4.550 1.433 0.000 0.329 76 Y C -0.017 176.140 175.900 0.428 0.000 0.973 76 Y CA -0.999 57.300 58.100 0.330 0.000 1.162 76 Y CB 1.228 39.832 38.460 0.241 0.000 1.147 76 Y HN 0.761 nan 8.280 nan 0.000 0.456 77 R N 7.523 128.089 120.500 0.110 0.000 2.202 77 R HA 0.495 5.695 4.340 1.434 0.000 0.334 77 R C -1.650 174.419 176.300 -0.385 0.000 1.036 77 R CA -0.241 55.730 56.100 -0.216 0.000 0.878 77 R CB 0.114 30.139 30.300 -0.458 0.000 1.067 77 R HN 0.578 nan 8.270 nan 0.000 0.457 78 F N 1.022 120.620 119.950 -0.588 0.000 2.629 78 F HA 0.646 6.033 4.527 1.433 0.000 0.316 78 F C -0.943 174.731 175.800 -0.210 0.000 1.081 78 F CA -1.128 56.572 58.000 -0.500 0.000 0.954 78 F CB 1.423 40.006 39.000 -0.694 0.000 1.337 78 F HN 0.401 nan 8.300 nan 0.000 0.474 79 S N 1.383 117.104 115.700 0.035 0.000 2.648 79 S HA 0.809 6.139 4.470 1.434 0.000 0.305 79 S C -1.049 173.607 174.600 0.093 0.000 1.094 79 S CA -0.740 57.453 58.200 -0.011 0.000 0.983 79 S CB 1.534 64.795 63.200 0.101 0.000 1.101 79 S HN 0.734 nan 8.310 nan 0.000 0.514 80 I N 2.037 122.605 120.570 -0.003 0.000 2.377 80 I HA 0.316 5.347 4.170 1.434 0.000 0.293 80 I C 0.285 176.560 176.117 0.262 0.000 0.987 80 I CA -0.586 60.624 61.300 -0.150 0.000 1.185 80 I CB 2.039 39.848 38.000 -0.318 0.000 1.341 80 I HN 0.763 nan 8.210 nan 0.000 0.455 81 S N 6.399 122.350 115.700 0.417 0.000 2.414 81 S HA -0.018 5.313 4.470 1.434 0.000 0.290 81 S C 0.906 175.815 174.600 0.516 0.000 1.160 81 S CA -0.324 58.177 58.200 0.501 0.000 1.069 81 S CB 0.107 63.614 63.200 0.511 0.000 1.012 81 S HN 0.696 nan 8.310 nan 0.000 0.510 82 W N 7.497 128.929 121.300 0.219 0.000 2.302 82 W HA -0.068 5.451 4.660 1.432 0.000 0.320 82 W C -1.419 175.076 176.519 -0.041 0.000 1.241 82 W CA 1.453 58.687 57.345 -0.184 0.000 1.264 82 W CB -1.704 27.494 29.460 -0.438 0.000 1.154 82 W HN 0.622 nan 8.180 nan 0.000 0.483 83 P HA -0.072 nan 4.420 nan 0.000 0.237 83 P C 1.407 178.824 177.300 0.195 0.000 1.178 83 P CA 1.269 64.460 63.100 0.152 0.000 0.766 83 P CB -0.272 31.466 31.700 0.064 0.000 0.876 84 R N -0.570 120.101 120.500 0.285 0.000 2.148 84 R HA 0.021 5.221 4.340 1.434 0.000 0.223 84 R C 1.998 178.487 176.300 0.315 0.000 1.088 84 R CA 0.873 57.143 56.100 0.284 0.000 0.985 84 R CB -0.260 30.280 30.300 0.399 0.000 0.880 84 R HN 0.204 nan 8.270 nan 0.000 0.451 85 I N 0.201 120.998 120.570 0.378 0.000 2.429 85 I HA -0.014 5.016 4.170 1.434 0.000 0.247 85 I C 0.811 177.091 176.117 0.273 0.000 1.099 85 I CA 0.963 62.481 61.300 0.364 0.000 1.422 85 I CB -0.267 38.008 38.000 0.459 0.000 1.112 85 I HN 0.015 nan 8.210 nan 0.000 0.430 86 L N 1.583 122.982 121.223 0.292 0.000 2.401 86 L HA 0.284 5.484 4.340 1.434 0.000 0.263 86 L C -1.802 175.140 176.870 0.120 0.000 1.004 86 L CA -1.190 53.777 54.840 0.211 0.000 0.881 86 L CB 1.826 44.054 42.059 0.282 0.000 1.219 86 L HN -0.150 nan 8.230 nan 0.000 0.441 87 P HA -0.150 nan 4.420 nan 0.000 0.218 87 P C 0.649 177.926 177.300 -0.037 0.000 1.148 87 P CA 1.165 64.280 63.100 0.024 0.000 0.822 87 P CB 0.321 32.037 31.700 0.027 0.000 0.784 88 E N -1.832 118.335 120.200 -0.054 0.000 2.465 88 E HA 0.213 5.423 4.350 1.434 0.000 0.195 88 E C 1.575 178.043 176.600 -0.220 0.000 1.028 88 E CA 0.516 56.841 56.400 -0.124 0.000 0.899 88 E CB -0.252 29.387 29.700 -0.102 0.000 1.032 88 E HN 0.195 nan 8.360 nan 0.000 0.468 89 G N 1.601 110.276 108.800 -0.208 0.000 2.579 89 G HA2 -0.315 4.505 3.960 1.434 0.000 0.222 89 G HA3 -0.315 4.505 3.960 1.434 0.000 0.222 89 G C 0.731 175.645 174.900 0.024 0.000 1.201 89 G CA 0.678 45.582 45.100 -0.326 0.000 0.710 89 G HN 0.492 nan 8.290 nan 0.000 0.516 90 T N -2.773 111.740 114.554 -0.068 0.000 2.865 90 T HA 0.850 6.060 4.350 1.434 0.000 0.294 90 T C 1.136 175.844 174.700 0.013 0.000 1.119 90 T CA 0.857 62.976 62.100 0.033 0.000 1.007 90 T CB 1.945 70.798 68.868 -0.025 0.000 1.225 90 T HN 2.376 nan 8.240 nan 0.000 0.515 91 G N 1.429 110.253 108.800 0.041 0.000 2.669 91 G HA2 -0.194 4.627 3.960 1.434 0.000 0.250 91 G HA3 -0.194 4.627 3.960 1.434 0.000 0.250 91 G C -0.153 174.769 174.900 0.037 0.000 1.247 91 G CA -0.118 44.997 45.100 0.025 0.000 0.958 91 G HN 0.962 nan 8.290 nan 0.000 0.559 92 R N 0.392 120.909 120.500 0.028 0.000 2.449 92 R HA 0.420 5.621 4.340 1.434 0.000 0.296 92 R C 0.120 176.455 176.300 0.058 0.000 1.047 92 R CA -0.078 56.044 56.100 0.036 0.000 1.018 92 R CB 0.301 30.616 30.300 0.026 0.000 0.962 92 R HN 0.423 nan 8.270 nan 0.000 0.428 93 V N 4.890 124.840 119.914 0.060 0.000 2.498 93 V HA 0.030 5.010 4.120 1.434 0.000 0.279 93 V C 0.228 176.375 176.094 0.088 0.000 1.048 93 V CA -0.527 61.822 62.300 0.082 0.000 0.967 93 V CB 1.236 33.097 31.823 0.063 0.000 0.988 93 V HN 0.720 nan 8.190 nan 0.000 0.473 94 N N 3.649 122.420 118.700 0.118 0.000 2.415 94 N HA 0.114 5.714 4.740 1.434 0.000 0.246 94 N C 0.786 176.380 175.510 0.139 0.000 1.078 94 N CA -0.155 52.966 53.050 0.118 0.000 0.942 94 N CB 1.374 39.937 38.487 0.128 0.000 1.140 94 N HN 0.644 nan 8.380 nan 0.000 0.501 95 Q N 3.672 123.538 119.800 0.111 0.000 2.170 95 Q HA -0.073 5.127 4.340 1.434 0.000 0.203 95 Q C 0.843 176.926 176.000 0.140 0.000 0.976 95 Q CA 1.791 57.663 55.803 0.115 0.000 0.858 95 Q CB 0.153 28.941 28.738 0.084 0.000 0.907 95 Q HN 0.611 nan 8.270 nan 0.000 0.433 96 K N -1.208 119.272 120.400 0.133 0.000 2.288 96 K HA 0.028 5.209 4.320 1.434 0.000 0.201 96 K C 1.856 178.572 176.600 0.193 0.000 1.048 96 K CA 0.750 57.121 56.287 0.140 0.000 0.956 96 K CB -0.101 32.470 32.500 0.118 0.000 0.746 96 K HN 0.366 nan 8.250 nan 0.000 0.461 97 G N 1.520 110.460 108.800 0.232 0.000 2.402 97 G HA2 -0.193 4.627 3.960 1.434 0.000 0.216 97 G HA3 -0.193 4.627 3.960 1.434 0.000 0.216 97 G C 1.473 176.648 174.900 0.457 0.000 1.162 97 G CA 0.341 45.644 45.100 0.339 0.000 0.777 97 G HN 0.075 nan 8.290 nan 0.000 0.539 98 L N 0.601 122.064 121.223 0.400 0.000 2.083 98 L HA -0.052 5.148 4.340 1.434 0.000 0.209 98 L C 2.506 179.602 176.870 0.377 0.000 1.083 98 L CA 1.071 56.201 54.840 0.482 0.000 0.752 98 L CB -0.376 41.864 42.059 0.302 0.000 0.899 98 L HN 0.080 nan 8.230 nan 0.000 0.433 99 D N -0.048 120.487 120.400 0.224 0.000 2.104 99 D HA -0.242 5.259 4.640 1.434 0.000 0.194 99 D C 1.906 178.202 176.300 -0.007 0.000 0.994 99 D CA 1.290 55.355 54.000 0.108 0.000 0.830 99 D CB -0.349 40.498 40.800 0.078 0.000 0.959 99 D HN 0.199 nan 8.370 nan 0.000 0.452 100 F N 0.755 120.596 119.950 -0.182 0.000 2.065 100 F HA -0.299 5.087 4.527 1.433 0.000 0.298 100 F C 2.049 177.505 175.800 -0.573 0.000 1.112 100 F CA 1.526 59.234 58.000 -0.487 0.000 1.212 100 F CB -0.557 38.128 39.000 -0.525 0.000 0.975 100 F HN -0.038 nan 8.300 nan 0.000 0.476 101 Y N -0.061 120.109 120.300 -0.217 0.000 2.395 101 Y HA -0.065 5.345 4.550 1.434 0.000 0.293 101 Y C 2.387 177.993 175.900 -0.491 0.000 1.123 101 Y CA 0.948 58.786 58.100 -0.436 0.000 1.227 101 Y CB -1.031 37.306 38.460 -0.205 0.000 1.012 101 Y HN 0.083 nan 8.280 nan 0.000 0.552 102 N N 0.460 119.075 118.700 -0.142 0.000 2.084 102 N HA -0.151 5.449 4.740 1.434 0.000 0.190 102 N C 1.848 177.232 175.510 -0.209 0.000 1.030 102 N CA 1.241 54.243 53.050 -0.081 0.000 0.849 102 N CB -0.230 38.321 38.487 0.108 0.000 1.012 102 N HN 0.352 nan 8.380 nan 0.000 0.423 103 R N 0.412 120.687 120.500 -0.376 0.000 2.081 103 R HA -0.001 5.200 4.340 1.434 0.000 0.235 103 R C 2.324 178.277 176.300 -0.578 0.000 1.131 103 R CA 0.819 56.623 56.100 -0.494 0.000 0.960 103 R CB -0.345 29.477 30.300 -0.796 0.000 0.856 103 R HN 0.268 nan 8.270 nan 0.000 0.436 104 I N 0.673 120.768 120.570 -0.792 0.000 2.179 104 I HA -0.308 4.722 4.170 1.434 0.000 0.242 104 I C 2.305 178.260 176.117 -0.270 0.000 1.088 104 I CA 1.464 62.429 61.300 -0.558 0.000 1.357 104 I CB -0.230 37.332 38.000 -0.731 0.000 1.051 104 I HN 0.117 nan 8.210 nan 0.000 0.409 105 I N 0.523 120.957 120.570 -0.227 0.000 2.179 105 I HA -0.316 4.714 4.170 1.434 0.000 0.242 105 I C 2.073 178.174 176.117 -0.026 0.000 1.088 105 I CA 1.432 62.687 61.300 -0.076 0.000 1.357 105 I CB -0.479 37.474 38.000 -0.079 0.000 1.051 105 I HN 0.228 nan 8.210 nan 0.000 0.409 106 D N 0.288 120.664 120.400 -0.040 0.000 2.144 106 D HA -0.144 5.356 4.640 1.434 0.000 0.199 106 D C 2.226 178.539 176.300 0.022 0.000 0.984 106 D CA 1.527 55.530 54.000 0.005 0.000 0.834 106 D CB -0.338 40.465 40.800 0.005 0.000 0.955 106 D HN 0.287 nan 8.370 nan 0.000 0.465 107 T N 0.861 115.429 114.554 0.023 0.000 2.777 107 T HA -0.024 5.187 4.350 1.434 0.000 0.266 107 T C 2.242 176.970 174.700 0.047 0.000 1.040 107 T CA 0.421 62.561 62.100 0.067 0.000 1.141 107 T CB -0.161 68.812 68.868 0.175 0.000 0.868 107 T HN 0.102 nan 8.240 nan 0.000 0.444 108 L N 0.254 121.500 121.223 0.039 0.000 2.017 108 L HA -0.083 5.118 4.340 1.434 0.000 0.208 108 L C 2.360 179.268 176.870 0.064 0.000 1.073 108 L CA 0.849 55.725 54.840 0.060 0.000 0.745 108 L CB -0.582 41.539 42.059 0.103 0.000 0.894 108 L HN 0.192 nan 8.230 nan 0.000 0.432 109 L N -0.197 121.063 121.223 0.060 0.000 2.042 109 L HA -0.222 4.978 4.340 1.434 0.000 0.210 109 L C 2.495 179.394 176.870 0.048 0.000 1.076 109 L CA 1.689 56.564 54.840 0.058 0.000 0.749 109 L CB -0.757 41.336 42.059 0.056 0.000 0.893 109 L HN 0.236 nan 8.230 nan 0.000 0.432 110 E N -0.555 119.670 120.200 0.041 0.000 2.160 110 E HA -0.233 4.977 4.350 1.434 0.000 0.195 110 E C 1.634 178.252 176.600 0.029 0.000 0.991 110 E CA 1.199 57.619 56.400 0.034 0.000 0.810 110 E CB -0.074 29.645 29.700 0.032 0.000 0.742 110 E HN 0.448 nan 8.360 nan 0.000 0.466 111 K N -0.769 119.649 120.400 0.030 0.000 2.387 111 K HA 0.137 5.318 4.320 1.434 0.000 0.198 111 K C 0.699 177.319 176.600 0.032 0.000 1.022 111 K CA 0.416 56.717 56.287 0.023 0.000 1.128 111 K CB 1.019 33.526 32.500 0.013 0.000 0.853 111 K HN 0.197 nan 8.250 nan 0.000 0.523 112 G N 2.054 110.880 108.800 0.044 0.000 2.147 112 G HA2 -0.261 4.559 3.960 1.434 0.000 0.244 112 G HA3 -0.261 4.559 3.960 1.434 0.000 0.244 112 G C -0.041 174.901 174.900 0.069 0.000 1.005 112 G CA -0.154 44.977 45.100 0.052 0.000 0.713 112 G HN 0.254 nan 8.290 nan 0.000 0.515 113 I N 1.314 121.933 120.570 0.082 0.000 2.336 113 I HA 0.315 5.346 4.170 1.434 0.000 0.292 113 I C 0.617 176.828 176.117 0.156 0.000 0.991 113 I CA -0.563 60.806 61.300 0.115 0.000 1.227 113 I CB 1.672 39.737 38.000 0.109 0.000 1.366 113 I HN -0.001 nan 8.210 nan 0.000 0.466 114 T N 8.162 122.829 114.554 0.189 0.000 2.761 114 T HA 0.227 5.437 4.350 1.434 0.000 0.296 114 T C -2.361 172.532 174.700 0.320 0.000 0.934 114 T CA -1.033 61.200 62.100 0.222 0.000 1.091 114 T CB 0.406 69.425 68.868 0.252 0.000 0.896 114 T HN 0.319 nan 8.240 nan 0.000 0.515 115 P HA 0.319 nan 4.420 nan 0.000 0.276 115 P C -0.978 176.382 177.300 0.099 0.000 1.230 115 P CA -0.450 62.807 63.100 0.262 0.000 0.776 115 P CB 0.340 32.164 31.700 0.207 0.000 0.888 116 F N 2.068 121.902 119.950 -0.194 0.000 2.403 116 F HA 0.250 5.639 4.527 1.436 0.000 0.355 116 F C 0.048 175.452 175.800 -0.660 0.000 1.119 116 F CA -0.863 56.898 58.000 -0.399 0.000 1.007 116 F CB 1.564 40.327 39.000 -0.395 0.000 1.194 116 F HN -0.025 nan 8.300 nan 0.000 0.443 117 V N 3.103 122.571 119.914 -0.742 0.000 2.383 117 V HA 0.315 5.296 4.120 1.434 0.000 0.275 117 V C 0.029 175.861 176.094 -0.437 0.000 1.036 117 V CA -0.744 60.996 62.300 -0.933 0.000 0.889 117 V CB 1.521 32.614 31.823 -1.216 0.000 0.985 117 V HN 0.777 nan 8.190 nan 0.000 0.459 118 T N 3.107 117.462 114.554 -0.330 0.000 2.728 118 T HA 0.500 5.710 4.350 1.434 0.000 0.296 118 T C 1.148 175.879 174.700 0.052 0.000 0.940 118 T CA -0.444 61.622 62.100 -0.056 0.000 1.013 118 T CB 0.788 69.667 68.868 0.018 0.000 0.912 118 T HN 0.369 nan 8.240 nan 0.000 0.484 119 I N 1.294 121.978 120.570 0.190 0.000 2.252 119 I HA 0.001 5.031 4.170 1.434 0.000 0.245 119 I C 0.412 176.846 176.117 0.527 0.000 1.102 119 I CA 1.054 62.498 61.300 0.240 0.000 1.385 119 I CB 0.021 38.109 38.000 0.145 0.000 1.064 119 I HN 0.655 nan 8.210 nan 0.000 0.414 120 Y N 0.049 120.609 120.300 0.434 0.000 2.349 120 Y HA 0.340 5.749 4.550 1.432 0.000 0.324 120 Y C -0.371 175.770 175.900 0.402 0.000 1.005 120 Y CA -0.974 57.458 58.100 0.554 0.000 1.240 120 Y CB 0.579 39.448 38.460 0.681 0.000 1.117 120 Y HN 0.019 nan 8.280 nan 0.000 0.463 121 H N 6.218 125.184 119.070 -0.173 0.000 2.534 121 H HA 0.218 5.633 4.556 1.433 0.000 0.250 121 H C -0.805 174.299 175.328 -0.373 0.000 1.256 121 H CA -0.051 55.784 56.048 -0.355 0.000 1.000 121 H CB 0.080 29.699 29.762 -0.238 0.000 1.801 121 H HN 0.828 nan 8.280 nan 0.000 0.569 122 W N -0.339 120.474 121.300 -0.812 0.000 0.993 122 W HA -0.204 5.311 4.660 1.424 0.000 0.236 122 W C -0.322 176.237 176.519 0.066 0.000 0.980 122 W CA 0.557 57.633 57.345 -0.448 0.000 0.372 122 W CB -2.063 27.188 29.460 -0.348 0.000 1.986 122 W HN 0.544 nan 8.180 nan 0.000 1.080 123 D N 1.551 122.135 120.400 0.307 0.000 2.896 123 D HA 0.389 5.889 4.640 1.434 0.000 0.240 123 D C 0.365 176.950 176.300 0.475 0.000 1.193 123 D CA -0.281 53.986 54.000 0.446 0.000 0.983 123 D CB -0.416 40.628 40.800 0.408 0.000 1.074 123 D HN 0.078 nan 8.370 nan 0.000 0.496 124 L N 1.142 122.710 121.223 0.575 0.000 2.525 124 L HA 0.193 5.393 4.340 1.434 0.000 0.278 124 L C -2.312 174.552 176.870 -0.009 0.000 1.218 124 L CA -1.089 53.950 54.840 0.332 0.000 0.878 124 L CB 0.185 42.386 42.059 0.236 0.000 1.127 124 L HN 0.021 nan 8.230 nan 0.000 0.492 125 P HA -0.051 nan 4.420 nan 0.000 0.265 125 P C 0.094 177.284 177.300 -0.183 0.000 1.193 125 P CA 0.200 63.115 63.100 -0.309 0.000 0.765 125 P CB 0.272 31.599 31.700 -0.621 0.000 0.823 126 F N 4.723 124.572 119.950 -0.169 0.000 2.161 126 F HA -0.224 5.162 4.527 1.433 0.000 0.300 126 F C 2.110 177.803 175.800 -0.178 0.000 1.089 126 F CA 1.979 59.902 58.000 -0.128 0.000 1.282 126 F CB -0.769 38.195 39.000 -0.060 0.000 1.010 126 F HN 0.361 nan 8.300 nan 0.000 0.485 127 A N 0.500 123.205 122.820 -0.192 0.000 1.948 127 A HA -0.203 4.977 4.320 1.434 0.000 0.220 127 A C 2.298 179.597 177.584 -0.475 0.000 1.177 127 A CA 2.069 53.914 52.037 -0.320 0.000 0.636 127 A CB -1.175 17.674 19.000 -0.252 0.000 0.815 127 A HN 0.508 nan 8.150 nan 0.000 0.449 128 L N -1.538 119.360 121.223 -0.543 0.000 2.240 128 L HA -0.122 5.078 4.340 1.434 0.000 0.211 128 L C 2.713 179.333 176.870 -0.415 0.000 1.106 128 L CA 1.264 55.718 54.840 -0.644 0.000 0.793 128 L CB -0.386 41.217 42.059 -0.760 0.000 0.927 128 L HN 0.443 nan 8.230 nan 0.000 0.446 129 Q N 0.878 120.437 119.800 -0.402 0.000 2.167 129 Q HA -0.136 5.064 4.340 1.434 0.000 0.202 129 Q C 2.137 177.928 176.000 -0.348 0.000 0.970 129 Q CA 1.463 57.080 55.803 -0.311 0.000 0.855 129 Q CB -0.262 28.301 28.738 -0.291 0.000 0.911 129 Q HN 0.462 nan 8.270 nan 0.000 0.438 130 L N 0.011 120.926 121.223 -0.513 0.000 2.187 130 L HA -0.173 5.027 4.340 1.434 0.000 0.213 130 L C 1.520 178.264 176.870 -0.211 0.000 1.100 130 L CA 1.352 55.959 54.840 -0.389 0.000 0.765 130 L CB -0.307 41.504 42.059 -0.413 0.000 0.904 130 L HN 0.145 nan 8.230 nan 0.000 0.437 131 K N -0.308 119.980 120.400 -0.188 0.000 2.446 131 K HA 0.241 5.422 4.320 1.434 0.000 0.203 131 K C 1.067 177.715 176.600 0.080 0.000 1.027 131 K CA 0.542 56.806 56.287 -0.039 0.000 1.166 131 K CB 0.744 33.221 32.500 -0.039 0.000 0.869 131 K HN 0.352 nan 8.250 nan 0.000 0.504 132 G N 0.699 109.503 108.800 0.007 0.000 2.218 132 G HA2 -0.266 4.555 3.960 1.434 0.000 0.216 132 G HA3 -0.266 4.555 3.960 1.434 0.000 0.216 132 G C 0.704 175.631 174.900 0.045 0.000 0.994 132 G CA -0.009 45.114 45.100 0.038 0.000 0.637 132 G HN 0.573 nan 8.290 nan 0.000 0.505 133 G N -0.129 108.693 108.800 0.037 0.000 2.651 133 G HA2 -0.376 4.444 3.960 1.434 0.000 0.315 133 G HA3 -0.376 4.444 3.960 1.434 0.000 0.315 133 G C 0.960 175.767 174.900 -0.155 0.000 1.258 133 G CA 1.306 46.356 45.100 -0.084 0.000 1.002 133 G HN 1.099 nan 8.290 nan 0.000 0.551 134 W N 1.351 122.666 121.300 0.025 0.000 2.699 134 W HA 0.372 5.896 4.660 1.440 0.000 0.249 134 W C 2.868 179.294 176.519 -0.156 0.000 1.280 134 W CA 0.949 58.232 57.345 -0.104 0.000 1.345 134 W CB -0.165 29.185 29.460 -0.184 0.000 1.128 134 W HN 0.694 nan 8.180 nan 0.000 0.642 135 A N -0.064 122.780 122.820 0.040 0.000 2.119 135 A HA -0.084 5.096 4.320 1.434 0.000 0.216 135 A C 1.045 178.627 177.584 -0.004 0.000 1.152 135 A CA 0.624 52.662 52.037 0.002 0.000 0.708 135 A CB -0.443 18.566 19.000 0.015 0.000 0.805 135 A HN 0.104 nan 8.150 nan 0.000 0.460 136 N N 0.063 118.735 118.700 -0.048 0.000 2.422 136 N HA 0.184 5.785 4.740 1.434 0.000 0.266 136 N C 0.798 176.177 175.510 -0.219 0.000 1.007 136 N CA -0.320 52.662 53.050 -0.114 0.000 0.941 136 N CB 0.705 39.126 38.487 -0.111 0.000 1.115 136 N HN 0.252 nan 8.380 nan 0.000 0.492 137 R N 2.228 122.642 120.500 -0.143 0.000 2.133 137 R HA -0.174 5.026 4.340 1.434 0.000 0.247 137 R C 0.836 176.952 176.300 -0.307 0.000 1.151 137 R CA 1.717 57.731 56.100 -0.142 0.000 0.971 137 R CB 0.129 30.392 30.300 -0.063 0.000 0.866 137 R HN 0.701 nan 8.270 nan 0.000 0.447 138 E N 0.263 120.171 120.200 -0.487 0.000 2.333 138 E HA -0.188 5.022 4.350 1.434 0.000 0.198 138 E C 1.762 177.527 176.600 -1.392 0.000 1.007 138 E CA 0.571 56.511 56.400 -0.767 0.000 0.845 138 E CB -0.162 29.127 29.700 -0.684 0.000 0.766 138 E HN 0.385 nan 8.360 nan 0.000 0.507 139 I N 0.633 120.411 120.570 -1.319 0.000 2.530 139 I HA -0.285 4.745 4.170 1.434 0.000 0.257 139 I C 2.153 178.106 176.117 -0.273 0.000 1.179 139 I CA 0.763 61.517 61.300 -0.911 0.000 1.440 139 I CB 0.030 37.685 38.000 -0.575 0.000 1.087 139 I HN 0.080 nan 8.210 nan 0.000 0.440 140 A N 0.245 122.947 122.820 -0.196 0.000 1.933 140 A HA -0.240 4.940 4.320 1.434 0.000 0.218 140 A C 1.947 179.561 177.584 0.051 0.000 1.175 140 A CA 2.114 54.160 52.037 0.015 0.000 0.628 140 A CB -0.634 18.364 19.000 -0.004 0.000 0.814 140 A HN 0.457 nan 8.150 nan 0.000 0.444 141 D N -0.906 119.448 120.400 -0.075 0.000 2.097 141 D HA -0.151 5.349 4.640 1.434 0.000 0.197 141 D C 1.815 178.244 176.300 0.215 0.000 0.984 141 D CA 1.035 55.053 54.000 0.031 0.000 0.826 141 D CB -0.410 40.391 40.800 0.001 0.000 0.973 141 D HN 0.668 nan 8.370 nan 0.000 0.460 142 W N 0.738 122.134 121.300 0.159 0.000 2.338 142 W HA -0.129 5.391 4.660 1.433 0.000 0.304 142 W C 2.297 179.017 176.519 0.335 0.000 1.212 142 W CA 0.017 57.512 57.345 0.251 0.000 1.264 142 W CB -1.633 27.980 29.460 0.255 0.000 1.142 142 W HN -0.025 nan 8.180 nan 0.000 0.512 143 F N 1.062 121.226 119.950 0.356 0.000 2.206 143 F HA 0.026 5.414 4.527 1.434 0.000 0.298 143 F C 2.351 178.144 175.800 -0.011 0.000 1.090 143 F CA 1.880 59.959 58.000 0.132 0.000 1.323 143 F CB -0.763 38.344 39.000 0.178 0.000 1.028 143 F HN -0.160 nan 8.300 nan 0.000 0.492 144 A N 0.081 122.938 122.820 0.062 0.000 1.902 144 A HA -0.160 5.021 4.320 1.434 0.000 0.217 144 A C 2.140 179.616 177.584 -0.180 0.000 1.181 144 A CA 1.787 53.766 52.037 -0.095 0.000 0.623 144 A CB -0.649 18.362 19.000 0.018 0.000 0.818 144 A HN 0.393 nan 8.150 nan 0.000 0.443 145 E N -1.126 119.047 120.200 -0.045 0.000 2.107 145 E HA -0.159 5.052 4.350 1.434 0.000 0.191 145 E C 1.815 178.335 176.600 -0.134 0.000 0.982 145 E CA 1.321 57.693 56.400 -0.048 0.000 0.809 145 E CB -0.624 29.118 29.700 0.069 0.000 0.756 145 E HN 0.794 nan 8.360 nan 0.000 0.459 146 Y N 2.162 122.259 120.300 -0.339 0.000 2.128 146 Y HA -0.203 5.206 4.550 1.432 0.000 0.284 146 Y C 2.396 177.864 175.900 -0.721 0.000 1.154 146 Y CA 1.633 59.400 58.100 -0.555 0.000 1.149 146 Y CB -0.601 37.206 38.460 -1.089 0.000 0.976 146 Y HN -0.111 nan 8.280 nan 0.000 0.505 147 S N 0.598 115.597 115.700 -1.169 0.000 2.370 147 S HA -0.256 5.074 4.470 1.434 0.000 0.226 147 S C 2.103 175.831 174.600 -1.453 0.000 1.033 147 S CA 1.536 58.799 58.200 -1.563 0.000 1.011 147 S CB -0.465 61.895 63.200 -1.401 0.000 0.852 147 S HN 0.524 nan 8.310 nan 0.000 0.457 148 R N 0.846 120.891 120.500 -0.758 0.000 2.096 148 R HA -0.125 5.076 4.340 1.434 0.000 0.240 148 R C 2.088 178.160 176.300 -0.381 0.000 1.139 148 R CA 1.737 57.590 56.100 -0.411 0.000 0.952 148 R CB -0.588 29.594 30.300 -0.196 0.000 0.854 148 R HN 0.270 nan 8.270 nan 0.000 0.436 149 V N 1.510 121.208 119.914 -0.359 0.000 2.324 149 V HA -0.298 4.682 4.120 1.434 0.000 0.250 149 V C 2.390 178.239 176.094 -0.408 0.000 1.060 149 V CA 1.961 64.090 62.300 -0.287 0.000 1.042 149 V CB -0.466 31.259 31.823 -0.163 0.000 0.650 149 V HN 0.369 nan 8.190 nan 0.000 0.450 150 L N -1.524 119.358 121.223 -0.569 0.000 2.056 150 L HA -0.120 5.080 4.340 1.434 0.000 0.207 150 L C 2.518 179.224 176.870 -0.274 0.000 1.078 150 L CA 1.432 55.996 54.840 -0.461 0.000 0.749 150 L CB -0.677 41.149 42.059 -0.390 0.000 0.901 150 L HN 0.257 nan 8.230 nan 0.000 0.433 151 F N 0.703 120.387 119.950 -0.444 0.000 2.146 151 F HA -0.148 5.239 4.527 1.432 0.000 0.298 151 F C 2.561 178.217 175.800 -0.240 0.000 1.096 151 F CA 0.811 58.541 58.000 -0.449 0.000 1.275 151 F CB -0.892 37.813 39.000 -0.492 0.000 1.008 151 F HN 0.132 nan 8.300 nan 0.000 0.480 152 E N -0.168 119.990 120.200 -0.071 0.000 2.072 152 E HA -0.160 5.050 4.350 1.434 0.000 0.191 152 E C 1.943 178.486 176.600 -0.095 0.000 0.985 152 E CA 0.976 57.328 56.400 -0.081 0.000 0.801 152 E CB -0.217 29.422 29.700 -0.101 0.000 0.750 152 E HN 0.397 nan 8.360 nan 0.000 0.452 153 N N -0.354 118.200 118.700 -0.244 0.000 2.300 153 N HA -0.041 5.559 4.740 1.434 0.000 0.179 153 N C 0.835 176.269 175.510 -0.128 0.000 1.016 153 N CA 0.898 53.745 53.050 -0.339 0.000 0.876 153 N CB 0.247 38.280 38.487 -0.757 0.000 0.979 153 N HN 0.116 nan 8.380 nan 0.000 0.432 154 F N -1.099 118.991 119.950 0.233 0.000 2.746 154 F HA 0.387 5.774 4.527 1.433 0.000 0.320 154 F C 2.071 178.104 175.800 0.388 0.000 1.097 154 F CA -0.644 57.540 58.000 0.306 0.000 1.195 154 F CB -0.456 38.770 39.000 0.376 0.000 1.056 154 F HN -0.147 nan 8.300 nan 0.000 0.562 155 G N 0.508 109.594 108.800 0.477 0.000 2.650 155 G HA2 -0.135 4.685 3.960 1.434 0.000 0.214 155 G HA3 -0.135 4.685 3.960 1.434 0.000 0.214 155 G C 1.251 176.294 174.900 0.238 0.000 1.136 155 G CA 0.793 46.139 45.100 0.409 0.000 0.789 155 G HN 0.349 nan 8.290 nan 0.000 0.536 156 D N 0.978 121.493 120.400 0.191 0.000 2.144 156 D HA -0.104 5.397 4.640 1.434 0.000 0.199 156 D C 2.245 178.630 176.300 0.142 0.000 0.984 156 D CA 0.707 54.784 54.000 0.129 0.000 0.834 156 D CB -0.046 40.822 40.800 0.113 0.000 0.955 156 D HN 0.311 nan 8.370 nan 0.000 0.465 157 R N -0.003 120.610 120.500 0.189 0.000 2.191 157 R HA 0.197 5.397 4.340 1.434 0.000 0.196 157 R C 0.279 176.660 176.300 0.135 0.000 0.991 157 R CA 0.016 56.205 56.100 0.148 0.000 1.075 157 R CB 0.958 31.343 30.300 0.143 0.000 1.040 157 R HN -0.051 nan 8.270 nan 0.000 0.526 158 V N 2.438 122.470 119.914 0.198 0.000 2.383 158 V HA 0.180 5.160 4.120 1.434 0.000 0.275 158 V C 0.367 176.597 176.094 0.226 0.000 1.036 158 V CA -0.147 62.186 62.300 0.056 0.000 0.889 158 V CB 1.634 33.344 31.823 -0.188 0.000 0.985 158 V HN 0.131 nan 8.190 nan 0.000 0.459 159 K N 2.701 123.135 120.400 0.056 0.000 2.402 159 K HA 0.325 5.505 4.320 1.434 0.000 0.204 159 K C -0.142 176.517 176.600 0.098 0.000 1.056 159 K CA -0.028 56.374 56.287 0.192 0.000 1.069 159 K CB 0.577 33.135 32.500 0.097 0.000 0.888 159 K HN 0.514 nan 8.250 nan 0.000 0.546 160 N N 0.314 118.831 118.700 -0.305 0.000 2.504 160 N HA 0.208 5.808 4.740 1.434 0.000 0.280 160 N C -1.389 173.741 175.510 -0.633 0.000 1.052 160 N CA -0.302 52.399 53.050 -0.582 0.000 0.887 160 N CB 1.105 38.667 38.487 -1.540 0.000 1.323 160 N HN -0.072 nan 8.380 nan 0.000 0.509 161 W N 2.098 123.263 121.300 -0.226 0.000 2.844 161 W HA 0.621 6.141 4.660 1.433 0.000 0.340 161 W C -0.137 176.331 176.519 -0.086 0.000 1.093 161 W CA -0.516 56.725 57.345 -0.173 0.000 1.212 161 W CB 1.505 30.797 29.460 -0.279 0.000 1.422 161 W HN 0.184 nan 8.180 nan 0.000 0.515 162 I N 2.294 122.971 120.570 0.179 0.000 2.466 162 I HA 0.174 5.204 4.170 1.434 0.000 0.289 162 I C 1.244 177.444 176.117 0.137 0.000 1.026 162 I CA -0.482 60.869 61.300 0.084 0.000 1.078 162 I CB 2.285 40.318 38.000 0.054 0.000 1.249 162 I HN 0.649 nan 8.210 nan 0.000 0.429 163 T N 4.570 119.199 114.554 0.125 0.000 2.639 163 T HA 0.073 5.283 4.350 1.434 0.000 0.261 163 T C 0.562 175.462 174.700 0.334 0.000 1.053 163 T CA 0.882 63.166 62.100 0.306 0.000 1.158 163 T CB -0.082 69.028 68.868 0.403 0.000 0.863 163 T HN 0.358 nan 8.240 nan 0.000 0.413 164 L N 1.451 122.739 121.223 0.108 0.000 2.386 164 L HA 0.544 5.745 4.340 1.434 0.000 0.271 164 L C -0.840 175.975 176.870 -0.091 0.000 0.993 164 L CA -1.081 53.789 54.840 0.051 0.000 0.819 164 L CB 1.871 43.846 42.059 -0.141 0.000 1.294 164 L HN 0.114 nan 8.230 nan 0.000 0.414 165 N N 2.377 121.048 118.700 -0.050 0.000 2.414 165 N HA 0.154 5.754 4.740 1.434 0.000 0.256 165 N C -0.703 174.801 175.510 -0.010 0.000 1.029 165 N CA -0.026 52.893 53.050 -0.218 0.000 0.948 165 N CB 0.438 38.464 38.487 -0.770 0.000 1.102 165 N HN 0.581 nan 8.380 nan 0.000 0.496 166 E N 2.037 122.183 120.200 -0.090 0.000 2.291 166 E HA -0.162 5.048 4.350 1.434 0.000 0.181 166 E C -1.804 174.754 176.600 -0.069 0.000 1.480 166 E CA 0.077 56.485 56.400 0.015 0.000 0.674 166 E CB -0.502 29.316 29.700 0.197 0.000 1.108 166 E HN 0.670 nan 8.360 nan 0.000 0.357 167 P HA -0.209 nan 4.420 nan 0.000 0.220 167 P C 1.319 178.513 177.300 -0.177 0.000 1.148 167 P CA 1.162 64.010 63.100 -0.421 0.000 0.803 167 P CB -0.073 31.147 31.700 -0.799 0.000 0.782 168 W N 1.183 122.392 121.300 -0.152 0.000 2.335 168 W HA -0.195 5.348 4.660 1.472 0.000 0.311 168 W C 2.054 178.419 176.519 -0.256 0.000 1.213 168 W CA 1.472 58.788 57.345 -0.048 0.000 1.274 168 W CB -0.879 28.558 29.460 -0.039 0.000 1.148 168 W HN -0.304 nan 8.180 nan 0.000 0.498 169 V N 0.168 120.101 119.914 0.032 0.000 2.343 169 V HA -0.321 4.659 4.120 1.434 0.000 0.247 169 V C 2.127 177.845 176.094 -0.626 0.000 1.051 169 V CA 1.827 63.945 62.300 -0.302 0.000 1.036 169 V CB -1.309 30.423 31.823 -0.152 0.000 0.654 169 V HN 0.147 nan 8.190 nan 0.000 0.451 170 V N 0.380 119.923 119.914 -0.618 0.000 2.282 170 V HA -0.307 4.674 4.120 1.434 0.000 0.249 170 V C 2.639 178.506 176.094 -0.378 0.000 1.057 170 V CA 2.326 64.275 62.300 -0.585 0.000 1.032 170 V CB -1.177 30.341 31.823 -0.508 0.000 0.645 170 V HN 0.571 nan 8.190 nan 0.000 0.447 171 A N -0.052 122.504 122.820 -0.441 0.000 1.832 171 A HA -0.070 5.110 4.320 1.434 0.000 0.214 171 A C 2.108 179.381 177.584 -0.517 0.000 1.204 171 A CA 1.633 53.420 52.037 -0.417 0.000 0.606 171 A CB -0.454 18.264 19.000 -0.470 0.000 0.849 171 A HN 0.365 nan 8.150 nan 0.000 0.445 172 I N -0.031 119.981 120.570 -0.930 0.000 2.277 172 I HA -0.105 4.925 4.170 1.434 0.000 0.243 172 I C 2.500 177.941 176.117 -1.125 0.000 1.094 172 I CA 1.056 61.642 61.300 -1.191 0.000 1.393 172 I CB -1.367 35.449 38.000 -1.972 0.000 1.078 172 I HN 0.112 nan 8.210 nan 0.000 0.417 173 V N 1.181 120.472 119.914 -1.038 0.000 2.453 173 V HA -0.081 4.899 4.120 1.434 0.000 0.247 173 V C 2.561 178.352 176.094 -0.505 0.000 1.048 173 V CA 1.804 63.685 62.300 -0.699 0.000 1.049 173 V CB -1.281 30.133 31.823 -0.681 0.000 0.672 173 V HN 0.498 nan 8.190 nan 0.000 0.457 174 G N -1.231 107.272 108.800 -0.495 0.000 2.464 174 G HA2 -0.138 4.682 3.960 1.434 0.000 0.217 174 G HA3 -0.138 4.682 3.960 1.434 0.000 0.217 174 G C 1.140 175.691 174.900 -0.581 0.000 1.138 174 G CA 0.606 45.399 45.100 -0.512 0.000 0.793 174 G HN 0.667 nan 8.290 nan 0.000 0.539 175 H N -2.132 116.743 119.070 -0.324 0.000 3.360 175 H HA 0.346 5.762 4.556 1.432 0.000 0.262 175 H C 1.458 176.653 175.328 -0.223 0.000 1.149 175 H CA -0.245 55.665 56.048 -0.230 0.000 1.181 175 H CB 0.857 30.499 29.762 -0.199 0.000 1.564 175 H HN 0.247 nan 8.280 nan 0.000 0.565 176 L N -1.056 120.039 121.223 -0.212 0.000 2.515 176 L HA 0.149 5.349 4.340 1.434 0.000 0.202 176 L C 0.957 177.821 176.870 -0.010 0.000 1.056 176 L CA 1.074 55.813 54.840 -0.169 0.000 0.847 176 L CB -0.235 41.638 42.059 -0.310 0.000 1.131 176 L HN 0.023 nan 8.230 nan 0.000 0.484 177 Y N 1.012 121.214 120.300 -0.164 0.000 2.420 177 Y HA 0.387 5.793 4.550 1.427 0.000 0.292 177 Y C 2.021 177.864 175.900 -0.096 0.000 1.119 177 Y CA 0.053 58.080 58.100 -0.121 0.000 1.229 177 Y CB -0.985 37.386 38.460 -0.148 0.000 1.026 177 Y HN 0.326 nan 8.280 nan 0.000 0.554 178 G N -0.388 108.421 108.800 0.014 0.000 2.153 178 G HA2 -0.290 4.531 3.960 1.434 0.000 0.252 178 G HA3 -0.290 4.531 3.960 1.434 0.000 0.252 178 G C 1.056 175.993 174.900 0.060 0.000 0.994 178 G CA 0.595 45.688 45.100 -0.012 0.000 0.698 178 G HN 0.293 nan 8.290 nan 0.000 0.521 179 V N -0.525 119.411 119.914 0.038 0.000 2.788 179 V HA 0.133 5.113 4.120 1.434 0.000 0.251 179 V C 1.371 177.610 176.094 0.242 0.000 1.068 179 V CA 1.588 63.974 62.300 0.142 0.000 1.090 179 V CB -0.225 31.633 31.823 0.059 0.000 0.710 179 V HN 0.663 nan 8.190 nan 0.000 0.467 180 H N -1.161 117.789 119.070 -0.199 0.000 2.595 180 H HA 0.647 6.062 4.556 1.432 0.000 0.346 180 H C 0.353 174.830 175.328 -1.419 0.000 1.181 180 H CA -0.627 55.062 56.048 -0.597 0.000 1.242 180 H CB 1.362 30.914 29.762 -0.351 0.000 1.652 180 H HN 0.339 nan 8.280 nan 0.000 0.548 181 A N 2.417 123.938 122.820 -2.165 0.000 2.565 181 A HA 0.019 5.199 4.320 1.434 0.000 0.237 181 A C -1.651 175.422 177.584 -0.851 0.000 1.053 181 A CA -0.804 50.172 52.037 -1.768 0.000 0.755 181 A CB -0.145 17.790 19.000 -1.776 0.000 0.980 181 A HN 0.615 nan 8.150 nan 0.000 0.506 182 P HA 0.161 nan 4.420 nan 0.000 0.261 182 P C 0.693 177.828 177.300 -0.275 0.000 1.352 182 P CA 0.863 63.713 63.100 -0.417 0.000 0.891 182 P CB 0.138 31.707 31.700 -0.218 0.000 1.383 183 G N 0.184 108.747 108.800 -0.395 0.000 2.149 183 G HA2 -0.247 4.573 3.960 1.434 0.000 0.235 183 G HA3 -0.247 4.573 3.960 1.434 0.000 0.235 183 G C -0.019 174.859 174.900 -0.037 0.000 1.018 183 G CA -0.233 44.838 45.100 -0.048 0.000 0.728 183 G HN 0.254 nan 8.290 nan 0.000 0.508 184 M N -0.454 119.062 119.600 -0.140 0.000 2.342 184 M HA 0.510 5.850 4.480 1.434 0.000 0.332 184 M C 0.919 177.199 176.300 -0.033 0.000 1.166 184 M CA -0.237 55.029 55.300 -0.057 0.000 1.086 184 M CB 1.148 33.731 32.600 -0.028 0.000 1.541 184 M HN 0.106 nan 8.290 nan 0.000 0.462 185 R N 1.758 122.260 120.500 0.004 0.000 2.494 185 R HA 0.268 5.468 4.340 1.434 0.000 0.284 185 R C -1.386 174.926 176.300 0.019 0.000 1.525 185 R CA -0.358 55.750 56.100 0.013 0.000 1.460 185 R CB 0.489 30.805 30.300 0.027 0.000 1.134 185 R HN 0.531 nan 8.270 nan 0.000 0.592 186 D N 2.661 123.070 120.400 0.016 0.000 2.616 186 D HA 0.086 5.586 4.640 1.434 0.000 0.238 186 D C 0.363 176.672 176.300 0.014 0.000 1.354 186 D CA -0.456 53.569 54.000 0.041 0.000 0.970 186 D CB 1.597 42.435 40.800 0.063 0.000 1.369 186 D HN 0.328 nan 8.370 nan 0.000 0.585 187 I N 3.602 124.150 120.570 -0.037 0.000 2.493 187 I HA -0.218 4.813 4.170 1.434 0.000 0.254 187 I C 0.961 176.973 176.117 -0.175 0.000 1.160 187 I CA 0.954 62.121 61.300 -0.221 0.000 1.445 187 I CB 0.175 37.838 38.000 -0.561 0.000 1.086 187 I HN 0.410 nan 8.210 nan 0.000 0.433 188 Y N -0.352 119.902 120.300 -0.076 0.000 2.220 188 Y HA -0.158 5.254 4.550 1.435 0.000 0.291 188 Y C 2.435 178.357 175.900 0.037 0.000 1.129 188 Y CA 1.347 59.482 58.100 0.058 0.000 1.161 188 Y CB -0.725 37.780 38.460 0.074 0.000 0.997 188 Y HN -0.071 nan 8.280 nan 0.000 0.522 189 V N -0.199 119.807 119.914 0.155 0.000 2.343 189 V HA -0.332 4.648 4.120 1.434 0.000 0.247 189 V C 2.491 178.537 176.094 -0.080 0.000 1.051 189 V CA 1.691 64.017 62.300 0.043 0.000 1.036 189 V CB -1.332 30.522 31.823 0.052 0.000 0.654 189 V HN 0.461 nan 8.190 nan 0.000 0.451 190 A N -0.518 122.232 122.820 -0.117 0.000 1.902 190 A HA -0.196 4.984 4.320 1.434 0.000 0.217 190 A C 2.013 179.347 177.584 -0.418 0.000 1.181 190 A CA 1.909 53.756 52.037 -0.316 0.000 0.623 190 A CB -0.693 18.069 19.000 -0.397 0.000 0.818 190 A HN 0.486 nan 8.150 nan 0.000 0.443 191 F N -0.486 119.365 119.950 -0.164 0.000 2.367 191 F HA 0.018 5.405 4.527 1.433 0.000 0.298 191 F C 2.443 178.192 175.800 -0.086 0.000 1.094 191 F CA 1.167 59.080 58.000 -0.145 0.000 1.409 191 F CB -0.170 38.732 39.000 -0.163 0.000 1.064 191 F HN 0.078 nan 8.300 nan 0.000 0.528 192 R N 0.055 120.607 120.500 0.087 0.000 2.096 192 R HA -0.129 5.071 4.340 1.434 0.000 0.235 192 R C 2.454 178.780 176.300 0.044 0.000 1.127 192 R CA 1.242 57.392 56.100 0.084 0.000 0.968 192 R CB -0.714 29.627 30.300 0.070 0.000 0.861 192 R HN 0.254 nan 8.270 nan 0.000 0.440 193 A N 0.465 123.222 122.820 -0.105 0.000 1.877 193 A HA -0.134 5.047 4.320 1.434 0.000 0.216 193 A C 2.325 179.843 177.584 -0.109 0.000 1.186 193 A CA 1.502 53.437 52.037 -0.169 0.000 0.620 193 A CB -0.716 17.990 19.000 -0.491 0.000 0.822 193 A HN 0.125 nan 8.150 nan 0.000 0.443 194 V N -0.448 119.394 119.914 -0.120 0.000 2.282 194 V HA -0.340 4.640 4.120 1.434 0.000 0.249 194 V C 2.510 178.708 176.094 0.173 0.000 1.057 194 V CA 2.745 65.050 62.300 0.008 0.000 1.032 194 V CB -0.938 30.818 31.823 -0.112 0.000 0.645 194 V HN 0.840 nan 8.190 nan 0.000 0.447 195 H N 0.379 119.515 119.070 0.109 0.000 2.357 195 H HA -0.085 5.330 4.556 1.433 0.000 0.301 195 H C 2.222 177.643 175.328 0.156 0.000 1.082 195 H CA 1.921 58.091 56.048 0.205 0.000 1.342 195 H CB -0.051 29.834 29.762 0.204 0.000 1.389 195 H HN 0.356 nan 8.280 nan 0.000 0.511 196 N N 0.087 118.868 118.700 0.135 0.000 2.244 196 N HA -0.102 5.498 4.740 1.434 0.000 0.183 196 N C 2.017 177.585 175.510 0.097 0.000 1.016 196 N CA 0.836 53.949 53.050 0.105 0.000 0.866 196 N CB -0.208 38.380 38.487 0.168 0.000 0.980 196 N HN 0.366 nan 8.380 nan 0.000 0.430 197 L N 0.543 121.761 121.223 -0.009 0.000 2.046 197 L HA -0.117 5.083 4.340 1.434 0.000 0.208 197 L C 2.260 179.099 176.870 -0.051 0.000 1.077 197 L CA 0.851 55.553 54.840 -0.230 0.000 0.747 197 L CB -0.406 41.418 42.059 -0.391 0.000 0.896 197 L HN 0.124 nan 8.230 nan 0.000 0.432 198 L N -0.717 120.544 121.223 0.063 0.000 2.046 198 L HA -0.228 4.973 4.340 1.434 0.000 0.208 198 L C 2.870 179.774 176.870 0.057 0.000 1.077 198 L CA 1.361 56.264 54.840 0.105 0.000 0.747 198 L CB -0.363 41.744 42.059 0.081 0.000 0.896 198 L HN 0.214 nan 8.230 nan 0.000 0.432 199 R N -0.454 120.021 120.500 -0.042 0.000 2.081 199 R HA -0.128 5.073 4.340 1.434 0.000 0.235 199 R C 2.401 178.733 176.300 0.053 0.000 1.131 199 R CA 1.268 57.353 56.100 -0.025 0.000 0.960 199 R CB -0.511 29.753 30.300 -0.059 0.000 0.856 199 R HN 0.350 nan 8.270 nan 0.000 0.436 200 A N 0.822 123.695 122.820 0.089 0.000 1.877 200 A HA -0.255 4.926 4.320 1.434 0.000 0.216 200 A C 1.997 179.730 177.584 0.248 0.000 1.186 200 A CA 1.922 54.065 52.037 0.176 0.000 0.620 200 A CB -0.815 18.242 19.000 0.094 0.000 0.822 200 A HN 0.524 nan 8.150 nan 0.000 0.443 201 H N 0.077 119.168 119.070 0.036 0.000 2.319 201 H HA -0.030 5.388 4.556 1.437 0.000 0.299 201 H C 2.018 177.404 175.328 0.097 0.000 1.092 201 H CA 2.423 58.518 56.048 0.079 0.000 1.302 201 H CB -0.361 29.382 29.762 -0.031 0.000 1.373 201 H HN 0.357 nan 8.280 nan 0.000 0.497 202 A N 0.142 122.873 122.820 -0.149 0.000 1.969 202 A HA -0.079 5.101 4.320 1.434 0.000 0.218 202 A C 2.437 179.946 177.584 -0.125 0.000 1.169 202 A CA 1.465 53.361 52.037 -0.235 0.000 0.635 202 A CB -0.520 18.451 19.000 -0.047 0.000 0.810 202 A HN 0.427 nan 8.150 nan 0.000 0.445 203 R N 0.049 120.541 120.500 -0.013 0.000 2.075 203 R HA 0.037 5.237 4.340 1.434 0.000 0.232 203 R C 2.198 178.519 176.300 0.035 0.000 1.126 203 R CA 1.646 57.762 56.100 0.026 0.000 0.963 203 R CB -0.712 29.631 30.300 0.071 0.000 0.858 203 R HN 0.394 nan 8.270 nan 0.000 0.435 204 A N -0.360 122.509 122.820 0.083 0.000 1.933 204 A HA -0.107 5.074 4.320 1.434 0.000 0.218 204 A C 2.245 179.885 177.584 0.093 0.000 1.175 204 A CA 1.751 53.832 52.037 0.074 0.000 0.628 204 A CB -0.638 18.427 19.000 0.109 0.000 0.814 204 A HN 0.183 nan 8.150 nan 0.000 0.444 205 V N -0.003 119.863 119.914 -0.080 0.000 2.307 205 V HA -0.256 4.724 4.120 1.434 0.000 0.245 205 V C 2.496 178.579 176.094 -0.019 0.000 1.045 205 V CA 2.365 64.594 62.300 -0.118 0.000 1.024 205 V CB -0.677 30.983 31.823 -0.272 0.000 0.651 205 V HN 0.688 nan 8.190 nan 0.000 0.449 206 K N 0.128 120.506 120.400 -0.036 0.000 2.044 206 K HA -0.200 4.981 4.320 1.434 0.000 0.210 206 K C 1.985 178.582 176.600 -0.004 0.000 1.049 206 K CA 1.957 58.232 56.287 -0.020 0.000 0.927 206 K CB -0.368 32.119 32.500 -0.021 0.000 0.713 206 K HN 0.300 nan 8.250 nan 0.000 0.443 207 V N 0.773 120.708 119.914 0.036 0.000 2.407 207 V HA -0.218 4.763 4.120 1.434 0.000 0.248 207 V C 2.020 178.132 176.094 0.029 0.000 1.055 207 V CA 1.876 64.210 62.300 0.057 0.000 1.049 207 V CB -0.628 31.254 31.823 0.097 0.000 0.662 207 V HN 0.348 nan 8.190 nan 0.000 0.455 208 F N 1.334 121.161 119.950 -0.206 0.000 2.171 208 F HA -0.158 5.231 4.527 1.436 0.000 0.300 208 F C 2.505 178.050 175.800 -0.425 0.000 1.090 208 F CA 1.502 59.080 58.000 -0.703 0.000 1.293 208 F CB -0.166 38.285 39.000 -0.916 0.000 1.013 208 F HN -0.004 nan 8.300 nan 0.000 0.486 209 R N 0.923 121.316 120.500 -0.178 0.000 2.152 209 R HA -0.118 5.082 4.340 1.434 0.000 0.232 209 R C 1.919 178.080 176.300 -0.231 0.000 1.117 209 R CA 1.485 57.463 56.100 -0.202 0.000 0.981 209 R CB -1.068 29.184 30.300 -0.080 0.000 0.870 209 R HN 0.502 nan 8.270 nan 0.000 0.451 210 E N -0.748 119.338 120.200 -0.190 0.000 2.299 210 E HA -0.017 5.193 4.350 1.434 0.000 0.193 210 E C 0.944 177.424 176.600 -0.200 0.000 0.998 210 E CA 1.169 57.476 56.400 -0.156 0.000 0.851 210 E CB 0.234 29.876 29.700 -0.096 0.000 0.795 210 E HN 0.255 nan 8.360 nan 0.000 0.492 211 T N -0.211 114.161 114.554 -0.302 0.000 3.026 211 T HA 0.108 5.318 4.350 1.434 0.000 0.245 211 T C 0.566 175.026 174.700 -0.399 0.000 1.004 211 T CA 0.059 61.989 62.100 -0.284 0.000 1.069 211 T CB 0.787 69.540 68.868 -0.190 0.000 1.005 211 T HN -0.148 nan 8.240 nan 0.000 0.472 212 V N 3.596 123.071 119.914 -0.731 0.000 2.289 212 V HA 0.315 5.295 4.120 1.434 0.000 0.272 212 V C 0.635 176.302 176.094 -0.711 0.000 1.026 212 V CA -0.695 61.145 62.300 -0.767 0.000 0.807 212 V CB 1.264 32.387 31.823 -1.167 0.000 1.044 212 V HN 0.193 nan 8.190 nan 0.000 0.443 213 K N 2.241 122.416 120.400 -0.375 0.000 2.296 213 K HA -0.019 5.161 4.320 1.434 0.000 0.200 213 K C 0.895 177.395 176.600 -0.168 0.000 1.048 213 K CA 0.795 56.926 56.287 -0.259 0.000 0.966 213 K CB 0.176 32.580 32.500 -0.160 0.000 0.754 213 K HN 0.837 nan 8.250 nan 0.000 0.466 214 D N -0.291 120.030 120.400 -0.132 0.000 2.525 214 D HA 0.130 5.630 4.640 1.434 0.000 0.229 214 D C 0.525 176.841 176.300 0.026 0.000 1.202 214 D CA -0.369 53.609 54.000 -0.037 0.000 0.828 214 D CB 0.048 40.839 40.800 -0.015 0.000 1.008 214 D HN -0.015 nan 8.370 nan 0.000 0.493 215 G N -0.446 108.376 108.800 0.036 0.000 2.537 215 G HA2 0.598 5.418 3.960 1.434 0.000 0.323 215 G HA3 0.598 5.418 3.960 1.434 0.000 0.323 215 G C -0.812 174.346 174.900 0.430 0.000 1.207 215 G CA -0.934 44.331 45.100 0.275 0.000 0.976 215 G HN 0.001 nan 8.290 nan 0.000 0.487 216 K N -0.341 120.305 120.400 0.410 0.000 2.316 216 K HA 0.614 5.794 4.320 1.434 0.000 0.251 216 K C -1.288 175.379 176.600 0.112 0.000 0.934 216 K CA -0.593 55.877 56.287 0.306 0.000 0.802 216 K CB 2.801 35.477 32.500 0.293 0.000 1.171 216 K HN 0.381 nan 8.250 nan 0.000 0.426 217 I N 0.785 121.271 120.570 -0.140 0.000 2.647 217 I HA 0.619 5.649 4.170 1.434 0.000 0.295 217 I C -0.591 175.124 176.117 -0.670 0.000 1.078 217 I CA -0.225 60.786 61.300 -0.482 0.000 1.048 217 I CB 1.956 39.301 38.000 -1.091 0.000 1.239 217 I HN 0.775 nan 8.210 nan 0.000 0.421 218 G N 6.175 114.379 108.800 -0.994 0.000 2.911 218 G HA2 0.671 5.491 3.960 1.434 0.000 0.299 218 G HA3 0.671 5.491 3.960 1.434 0.000 0.299 218 G C -1.958 172.574 174.900 -0.613 0.000 1.283 218 G CA -0.580 43.704 45.100 -1.359 0.000 0.805 218 G HN 0.727 nan 8.290 nan 0.000 0.548 219 I N -1.017 119.209 120.570 -0.574 0.000 2.918 219 I HA 0.639 5.670 4.170 1.434 0.000 0.301 219 I C -1.583 174.090 176.117 -0.741 0.000 1.312 219 I CA -0.909 60.066 61.300 -0.540 0.000 1.007 219 I CB 2.224 39.827 38.000 -0.663 0.000 1.281 219 I HN 0.396 nan 8.210 nan 0.000 0.440 220 V N 6.386 125.854 119.914 -0.744 0.000 2.495 220 V HA 0.548 5.528 4.120 1.434 0.000 0.298 220 V C -1.016 174.613 176.094 -0.775 0.000 1.031 220 V CA -0.333 61.601 62.300 -0.609 0.000 0.871 220 V CB 1.666 33.329 31.823 -0.268 0.000 0.988 220 V HN 0.452 nan 8.190 nan 0.000 0.432 221 F N 3.896 123.848 119.950 0.002 0.000 2.495 221 F HA 0.487 5.868 4.527 1.423 0.000 0.327 221 F C 0.616 176.465 175.800 0.082 0.000 1.103 221 F CA -1.302 56.708 58.000 0.017 0.000 0.949 221 F CB 1.309 40.373 39.000 0.106 0.000 1.142 221 F HN 0.572 nan 8.300 nan 0.000 0.457 222 N N 2.641 121.491 118.700 0.250 0.000 2.482 222 N HA 0.233 5.833 4.740 1.434 0.000 0.260 222 N C -1.134 174.480 175.510 0.173 0.000 1.236 222 N CA -0.190 52.967 53.050 0.179 0.000 0.938 222 N CB 0.962 39.506 38.487 0.095 0.000 1.128 222 N HN 0.654 nan 8.380 nan 0.000 0.448 223 N N -1.005 117.802 118.700 0.178 0.000 2.367 223 N HA 0.362 5.962 4.740 1.434 0.000 0.278 223 N C -1.022 174.565 175.510 0.127 0.000 1.117 223 N CA -0.689 52.483 53.050 0.204 0.000 0.867 223 N CB 2.245 40.983 38.487 0.418 0.000 1.649 223 N HN 0.757 nan 8.380 nan 0.000 0.479 224 G N -0.059 108.707 108.800 -0.056 0.000 2.473 224 G HA2 0.406 5.226 3.960 1.434 0.000 0.321 224 G HA3 0.406 5.226 3.960 1.434 0.000 0.321 224 G C -1.702 172.984 174.900 -0.356 0.000 1.200 224 G CA -0.253 44.662 45.100 -0.309 0.000 0.963 224 G HN 0.432 nan 8.290 nan 0.000 0.483 225 Y N 1.678 121.786 120.300 -0.320 0.000 2.518 225 Y HA 0.586 5.870 4.550 1.223 0.000 0.344 225 Y C -1.064 174.508 175.900 -0.547 0.000 0.982 225 Y CA -2.276 55.602 58.100 -0.370 0.000 1.234 225 Y CB -0.142 38.258 38.460 -0.101 0.000 1.114 225 Y HN 0.223 nan 8.280 nan 0.000 0.515 226 F N 4.162 123.898 119.950 -0.358 0.000 2.404 226 F HA 0.428 5.925 4.527 1.616 0.000 0.345 226 F C 0.293 175.735 175.800 -0.596 0.000 1.110 226 F CA -0.536 57.267 58.000 -0.329 0.000 1.130 226 F CB 0.935 39.883 39.000 -0.088 0.000 1.129 226 F HN 0.379 nan 8.300 nan 0.000 0.500 227 E N 4.436 124.465 120.200 -0.285 0.000 2.288 227 E HA 0.365 5.575 4.350 1.434 0.000 0.268 227 E C -2.646 173.907 176.600 -0.078 0.000 0.885 227 E CA -2.326 53.889 56.400 -0.308 0.000 0.767 227 E CB 2.509 31.960 29.700 -0.415 0.000 1.220 227 E HN 0.218 nan 8.360 nan 0.000 0.427 228 P HA 0.085 nan 4.420 nan 0.000 0.284 228 P C -0.199 177.115 177.300 0.025 0.000 1.253 228 P CA -0.011 63.100 63.100 0.019 0.000 0.800 228 P CB 1.558 33.274 31.700 0.026 0.000 0.961 229 A N 3.015 125.867 122.820 0.053 0.000 2.067 229 A HA 0.018 5.198 4.320 1.434 0.000 0.219 229 A C 1.103 178.713 177.584 0.043 0.000 1.158 229 A CA 1.706 53.775 52.037 0.053 0.000 0.661 229 A CB -0.637 18.406 19.000 0.073 0.000 0.801 229 A HN 0.771 nan 8.150 nan 0.000 0.452 230 S N -2.757 112.968 115.700 0.043 0.000 2.672 230 S HA 0.435 5.766 4.470 1.434 0.000 0.271 230 S C -0.184 174.435 174.600 0.032 0.000 1.171 230 S CA -0.213 58.008 58.200 0.036 0.000 0.817 230 S CB 0.594 63.817 63.200 0.039 0.000 1.150 230 S HN 0.137 nan 8.310 nan 0.000 0.478 231 E N 0.301 120.517 120.200 0.027 0.000 2.489 231 E HA 0.158 5.369 4.350 1.434 0.000 0.193 231 E C -0.375 176.236 176.600 0.018 0.000 1.057 231 E CA -0.059 56.356 56.400 0.024 0.000 0.866 231 E CB 0.049 29.763 29.700 0.023 0.000 0.916 231 E HN 0.393 nan 8.360 nan 0.000 0.500 232 K N 0.709 121.119 120.400 0.016 0.000 2.527 232 K HA -0.070 5.110 4.320 1.434 0.000 0.278 232 K C 1.352 177.948 176.600 -0.007 0.000 0.981 232 K CA 0.522 56.810 56.287 0.001 0.000 1.009 232 K CB 0.460 32.962 32.500 0.003 0.000 0.895 232 K HN 0.135 nan 8.250 nan 0.000 0.493 233 E N 3.400 123.584 120.200 -0.026 0.000 2.118 233 E HA -0.239 4.971 4.350 1.434 0.000 0.195 233 E C 1.579 178.149 176.600 -0.050 0.000 0.992 233 E CA 1.885 58.266 56.400 -0.031 0.000 0.804 233 E CB -0.664 29.010 29.700 -0.044 0.000 0.741 233 E HN 0.816 nan 8.360 nan 0.000 0.458 234 E N 0.531 120.669 120.200 -0.103 0.000 2.208 234 E HA -0.175 5.036 4.350 1.434 0.000 0.193 234 E C 1.081 177.687 176.600 0.010 0.000 0.988 234 E CA 1.343 57.647 56.400 -0.159 0.000 0.828 234 E CB -0.170 29.236 29.700 -0.490 0.000 0.763 234 E HN 0.482 nan 8.360 nan 0.000 0.478 235 D N 1.325 121.754 120.400 0.047 0.000 2.149 235 D HA -0.001 5.500 4.640 1.434 0.000 0.201 235 D C 2.208 178.552 176.300 0.073 0.000 0.972 235 D CA 0.726 54.779 54.000 0.089 0.000 0.835 235 D CB -0.165 40.681 40.800 0.078 0.000 0.966 235 D HN 0.275 nan 8.370 nan 0.000 0.476 236 I N 0.660 121.260 120.570 0.050 0.000 2.315 236 I HA -0.191 4.839 4.170 1.434 0.000 0.248 236 I C 2.391 178.550 176.117 0.069 0.000 1.117 236 I CA 0.866 62.199 61.300 0.055 0.000 1.404 236 I CB -0.077 37.949 38.000 0.044 0.000 1.071 236 I HN -0.098 nan 8.210 nan 0.000 0.419 237 R N 0.796 121.330 120.500 0.056 0.000 2.092 237 R HA -0.093 5.107 4.340 1.434 0.000 0.231 237 R C 2.460 178.828 176.300 0.114 0.000 1.119 237 R CA 1.332 57.475 56.100 0.071 0.000 0.970 237 R CB -0.428 29.888 30.300 0.026 0.000 0.864 237 R HN 0.349 nan 8.270 nan 0.000 0.440 238 A N 0.845 123.735 122.820 0.116 0.000 1.902 238 A HA -0.120 5.061 4.320 1.434 0.000 0.217 238 A C 2.364 180.023 177.584 0.125 0.000 1.181 238 A CA 1.357 53.477 52.037 0.138 0.000 0.623 238 A CB -0.568 18.513 19.000 0.135 0.000 0.818 238 A HN 0.108 nan 8.150 nan 0.000 0.443 239 V N -0.121 119.851 119.914 0.097 0.000 2.343 239 V HA -0.268 4.713 4.120 1.434 0.000 0.247 239 V C 2.664 178.822 176.094 0.107 0.000 1.051 239 V CA 2.388 64.735 62.300 0.079 0.000 1.036 239 V CB -0.761 31.109 31.823 0.079 0.000 0.654 239 V HN 0.669 nan 8.190 nan 0.000 0.451 240 R N -0.788 119.799 120.500 0.144 0.000 2.081 240 R HA -0.202 4.998 4.340 1.434 0.000 0.235 240 R C 2.237 178.630 176.300 0.155 0.000 1.131 240 R CA 2.001 58.209 56.100 0.179 0.000 0.960 240 R CB -0.427 29.970 30.300 0.162 0.000 0.856 240 R HN 0.489 nan 8.270 nan 0.000 0.436 241 F N 0.726 120.679 119.950 0.005 0.000 2.095 241 F HA -0.246 5.144 4.527 1.438 0.000 0.298 241 F C 1.972 177.725 175.800 -0.079 0.000 1.104 241 F CA 1.577 59.549 58.000 -0.048 0.000 1.232 241 F CB -0.140 38.793 39.000 -0.112 0.000 0.987 241 F HN -0.004 nan 8.300 nan 0.000 0.475 242 M N -0.365 119.061 119.600 -0.289 0.000 2.159 242 M HA -0.212 5.128 4.480 1.434 0.000 0.263 242 M C 2.290 178.252 176.300 -0.562 0.000 1.063 242 M CA 1.896 56.787 55.300 -0.681 0.000 1.110 242 M CB -1.880 30.043 32.600 -1.128 0.000 1.374 242 M HN 0.368 nan 8.290 nan 0.000 0.411 243 H N 0.555 119.476 119.070 -0.249 0.000 2.321 243 H HA -0.095 5.314 4.556 1.423 0.000 0.300 243 H C 1.941 177.203 175.328 -0.111 0.000 1.087 243 H CA 2.078 58.145 56.048 0.032 0.000 1.319 243 H CB -0.043 29.852 29.762 0.220 0.000 1.379 243 H HN 0.457 nan 8.280 nan 0.000 0.501 244 Q N -1.503 118.159 119.800 -0.229 0.000 2.172 244 Q HA -0.082 5.118 4.340 1.434 0.000 0.200 244 Q C 1.689 177.544 176.000 -0.241 0.000 0.964 244 Q CA 1.175 56.820 55.803 -0.264 0.000 0.855 244 Q CB -0.021 28.668 28.738 -0.082 0.000 0.918 244 Q HN 0.451 nan 8.270 nan 0.000 0.444 245 F N 0.888 120.514 119.950 -0.540 0.000 2.220 245 F HA 0.073 5.464 4.527 1.439 0.000 0.290 245 F C 1.550 177.144 175.800 -0.343 0.000 1.080 245 F CA 1.044 58.773 58.000 -0.453 0.000 1.318 245 F CB -0.047 38.452 39.000 -0.836 0.000 1.063 245 F HN -0.055 nan 8.300 nan 0.000 0.498 246 N N -0.267 118.015 118.700 -0.698 0.000 2.405 246 N HA -0.029 5.571 4.740 1.434 0.000 0.175 246 N C -0.045 175.061 175.510 -0.672 0.000 1.051 246 N CA 0.017 52.423 53.050 -1.072 0.000 0.899 246 N CB 0.150 38.234 38.487 -0.672 0.000 1.000 246 N HN 0.198 nan 8.380 nan 0.000 0.451 247 N N 0.269 118.747 118.700 -0.370 0.000 2.643 247 N HA 0.047 5.647 4.740 1.434 0.000 0.305 247 N C 0.891 176.196 175.510 -0.342 0.000 1.283 247 N CA -0.434 52.463 53.050 -0.255 0.000 0.946 247 N CB -0.107 38.279 38.487 -0.167 0.000 1.149 247 N HN 0.050 nan 8.380 nan 0.000 0.600 248 Y N -0.950 119.288 120.300 -0.104 0.000 2.283 248 Y HA 0.023 5.425 4.550 1.421 0.000 0.285 248 Y C -1.260 174.393 175.900 -0.411 0.000 1.176 248 Y CA 0.902 58.763 58.100 -0.399 0.000 1.229 248 Y CB -2.163 36.199 38.460 -0.163 0.000 0.975 248 Y HN 0.442 nan 8.280 nan 0.000 0.537 249 P HA -0.140 nan 4.420 nan 0.000 0.223 249 P C 1.789 178.988 177.300 -0.167 0.000 1.151 249 P CA 1.062 64.082 63.100 -0.133 0.000 0.787 249 P CB -0.078 31.530 31.700 -0.152 0.000 0.788 250 L N -1.848 119.227 121.223 -0.247 0.000 2.127 250 L HA -0.136 5.064 4.340 1.434 0.000 0.211 250 L C 1.631 178.203 176.870 -0.497 0.000 1.089 250 L CA 2.072 56.736 54.840 -0.294 0.000 0.757 250 L CB -0.868 40.965 42.059 -0.377 0.000 0.899 250 L HN -0.110 nan 8.230 nan 0.000 0.434 251 F N -2.190 117.608 119.950 -0.254 0.000 2.559 251 F HA 0.150 5.533 4.527 1.427 0.000 0.286 251 F C 1.974 177.579 175.800 -0.325 0.000 1.108 251 F CA 0.251 58.090 58.000 -0.267 0.000 1.436 251 F CB -0.181 38.607 39.000 -0.353 0.000 1.130 251 F HN -0.140 nan 8.300 nan 0.000 0.584 252 L N -0.361 120.673 121.223 -0.315 0.000 2.270 252 L HA -0.073 5.127 4.340 1.434 0.000 0.210 252 L C 1.885 178.476 176.870 -0.465 0.000 1.104 252 L CA 0.786 55.362 54.840 -0.440 0.000 0.804 252 L CB -0.496 41.130 42.059 -0.722 0.000 0.937 252 L HN 0.156 nan 8.230 nan 0.000 0.450 253 N N 0.071 118.621 118.700 -0.250 0.000 2.106 253 N HA -0.119 5.481 4.740 1.434 0.000 0.188 253 N C -0.952 174.555 175.510 -0.005 0.000 1.029 253 N CA 1.321 54.410 53.050 0.066 0.000 0.848 253 N CB -0.505 38.090 38.487 0.180 0.000 1.007 253 N HN 0.042 nan 8.380 nan 0.000 0.423 254 P HA -0.129 nan 4.420 nan 0.000 0.214 254 P C 1.223 178.458 177.300 -0.107 0.000 1.163 254 P CA 1.209 64.199 63.100 -0.183 0.000 0.889 254 P CB 0.052 31.555 31.700 -0.327 0.000 0.790 255 I N -2.898 117.588 120.570 -0.140 0.000 2.179 255 I HA -0.274 4.756 4.170 1.434 0.000 0.242 255 I C 2.087 178.047 176.117 -0.263 0.000 1.088 255 I CA 1.738 62.905 61.300 -0.222 0.000 1.357 255 I CB -0.460 37.351 38.000 -0.315 0.000 1.051 255 I HN -0.034 nan 8.210 nan 0.000 0.409 256 Y N -0.105 120.189 120.300 -0.010 0.000 2.479 256 Y HA 0.108 5.516 4.550 1.431 0.000 0.283 256 Y C 2.205 178.170 175.900 0.107 0.000 1.109 256 Y CA 0.538 58.684 58.100 0.076 0.000 1.239 256 Y CB 0.075 38.638 38.460 0.171 0.000 1.108 256 Y HN -0.045 nan 8.280 nan 0.000 0.548 257 R N -1.073 119.579 120.500 0.253 0.000 2.404 257 R HA 0.296 5.496 4.340 1.434 0.000 0.237 257 R C 1.114 177.474 176.300 0.100 0.000 0.907 257 R CA 0.608 56.820 56.100 0.187 0.000 1.063 257 R CB 0.725 31.159 30.300 0.224 0.000 1.134 257 R HN 0.298 nan 8.270 nan 0.000 0.529 258 G N 1.616 110.447 108.800 0.051 0.000 2.143 258 G HA2 -0.244 4.576 3.960 1.434 0.000 0.249 258 G HA3 -0.244 4.576 3.960 1.434 0.000 0.249 258 G C -0.393 174.511 174.900 0.006 0.000 0.981 258 G CA 0.491 45.600 45.100 0.014 0.000 0.665 258 G HN 0.376 nan 8.290 nan 0.000 0.528 259 D N -1.937 118.464 120.400 0.002 0.000 2.653 259 D HA 0.480 5.980 4.640 1.434 0.000 0.258 259 D C -0.319 175.964 176.300 -0.029 0.000 1.252 259 D CA -0.631 53.388 54.000 0.032 0.000 0.777 259 D CB 0.651 41.530 40.800 0.131 0.000 1.339 259 D HN -0.052 nan 8.370 nan 0.000 0.422 260 Y N 0.556 120.938 120.300 0.137 0.000 2.426 260 Y HA 0.259 5.667 4.550 1.431 0.000 0.344 260 Y C -1.380 174.558 175.900 0.063 0.000 1.256 260 Y CA -0.978 57.149 58.100 0.044 0.000 1.451 260 Y CB -0.164 38.275 38.460 -0.035 0.000 1.342 260 Y HN 0.083 nan 8.280 nan 0.000 0.600 261 P HA -0.055 nan 4.420 nan 0.000 0.265 261 P C 0.419 177.810 177.300 0.153 0.000 1.187 261 P CA 0.199 63.398 63.100 0.164 0.000 0.766 261 P CB 0.518 32.289 31.700 0.119 0.000 0.820 262 E N 3.019 123.298 120.200 0.131 0.000 2.086 262 E HA -0.244 4.966 4.350 1.434 0.000 0.205 262 E C 1.386 178.056 176.600 0.117 0.000 1.027 262 E CA 1.417 57.885 56.400 0.113 0.000 0.830 262 E CB -0.954 28.804 29.700 0.097 0.000 0.751 262 E HN 0.365 nan 8.360 nan 0.000 0.456 263 L N 0.913 122.219 121.223 0.139 0.000 2.141 263 L HA -0.124 5.076 4.340 1.434 0.000 0.209 263 L C 2.656 179.668 176.870 0.237 0.000 1.094 263 L CA 0.693 55.649 54.840 0.193 0.000 0.763 263 L CB -0.300 41.910 42.059 0.251 0.000 0.908 263 L HN 0.106 nan 8.230 nan 0.000 0.437 264 V N 0.061 120.081 119.914 0.177 0.000 2.379 264 V HA -0.246 4.734 4.120 1.434 0.000 0.245 264 V C 2.390 178.514 176.094 0.050 0.000 1.044 264 V CA 1.352 63.753 62.300 0.168 0.000 1.036 264 V CB -0.253 31.648 31.823 0.132 0.000 0.664 264 V HN 0.337 nan 8.190 nan 0.000 0.453 265 L N -0.172 121.068 121.223 0.030 0.000 2.056 265 L HA -0.201 4.999 4.340 1.434 0.000 0.207 265 L C 2.589 179.421 176.870 -0.063 0.000 1.078 265 L CA 1.945 56.754 54.840 -0.052 0.000 0.749 265 L CB -0.570 41.513 42.059 0.040 0.000 0.901 265 L HN 0.411 nan 8.230 nan 0.000 0.433 266 E N 0.164 120.375 120.200 0.019 0.000 2.070 266 E HA -0.304 4.906 4.350 1.434 0.000 0.197 266 E C 2.064 178.651 176.600 -0.021 0.000 1.004 266 E CA 1.875 58.280 56.400 0.008 0.000 0.805 266 E CB -0.128 29.605 29.700 0.055 0.000 0.744 266 E HN 0.402 nan 8.360 nan 0.000 0.451 267 F N -0.203 119.665 119.950 -0.136 0.000 2.270 267 F HA 0.197 5.588 4.527 1.440 0.000 0.295 267 F C 1.555 177.176 175.800 -0.297 0.000 1.087 267 F CA 1.344 59.235 58.000 -0.183 0.000 1.365 267 F CB 0.077 39.027 39.000 -0.083 0.000 1.056 267 F HN 0.046 nan 8.300 nan 0.000 0.506 268 A N 0.235 122.681 122.820 -0.623 0.000 2.545 268 A HA 0.224 5.404 4.320 1.434 0.000 0.263 268 A C 1.797 178.842 177.584 -0.899 0.000 1.202 268 A CA 0.060 51.470 52.037 -1.046 0.000 0.959 268 A CB -0.564 17.632 19.000 -1.341 0.000 1.124 268 A HN 0.439 nan 8.150 nan 0.000 0.543 269 R N 0.541 120.669 120.500 -0.620 0.000 2.154 269 R HA -0.220 4.980 4.340 1.434 0.000 0.248 269 R C 1.556 177.530 176.300 -0.543 0.000 1.155 269 R CA 1.841 57.654 56.100 -0.478 0.000 0.979 269 R CB -0.544 29.593 30.300 -0.270 0.000 0.869 269 R HN 0.382 nan 8.270 nan 0.000 0.452 270 E N 0.783 120.502 120.200 -0.802 0.000 2.153 270 E HA -0.192 5.018 4.350 1.434 0.000 0.194 270 E C 0.993 177.134 176.600 -0.766 0.000 0.988 270 E CA 1.350 57.262 56.400 -0.813 0.000 0.811 270 E CB -0.109 28.920 29.700 -1.118 0.000 0.746 270 E HN 0.648 nan 8.360 nan 0.000 0.466 271 Y N -0.489 119.443 120.300 -0.615 0.000 2.497 271 Y HA 0.308 5.718 4.550 1.433 0.000 0.265 271 Y C 0.643 176.357 175.900 -0.309 0.000 1.111 271 Y CA -0.222 57.498 58.100 -0.633 0.000 1.288 271 Y CB -0.067 37.904 38.460 -0.816 0.000 1.082 271 Y HN -0.088 nan 8.280 nan 0.000 0.536 272 L N 2.421 123.475 121.223 -0.281 0.000 2.436 272 L HA 0.246 5.446 4.340 1.434 0.000 0.265 272 L C -2.096 174.717 176.870 -0.095 0.000 1.168 272 L CA -2.085 52.622 54.840 -0.221 0.000 0.815 272 L CB 0.185 41.949 42.059 -0.491 0.000 1.109 272 L HN -0.120 nan 8.230 nan 0.000 0.462 273 P HA -0.013 nan 4.420 nan 0.000 0.268 273 P C 0.070 177.404 177.300 0.057 0.000 1.205 273 P CA -0.138 62.962 63.100 0.001 0.000 0.771 273 P CB 0.702 32.391 31.700 -0.019 0.000 0.858 274 E N 2.937 123.163 120.200 0.043 0.000 2.110 274 E HA -0.203 5.008 4.350 1.434 0.000 0.193 274 E C 0.394 177.019 176.600 0.043 0.000 0.988 274 E CA 1.678 58.108 56.400 0.050 0.000 0.804 274 E CB -0.626 29.081 29.700 0.012 0.000 0.745 274 E HN 0.446 nan 8.360 nan 0.000 0.458 275 N N -0.164 118.539 118.700 0.005 0.000 2.451 275 N HA 0.067 5.667 4.740 1.434 0.000 0.264 275 N C 0.013 175.470 175.510 -0.090 0.000 1.167 275 N CA 0.068 53.080 53.050 -0.063 0.000 0.898 275 N CB 0.088 38.552 38.487 -0.039 0.000 1.176 275 N HN 0.329 nan 8.380 nan 0.000 0.507 276 Y N 0.062 120.308 120.300 -0.090 0.000 2.256 276 Y HA -0.138 5.273 4.550 1.435 0.000 0.288 276 Y C 2.014 177.949 175.900 0.057 0.000 1.155 276 Y CA 1.063 59.059 58.100 -0.173 0.000 1.203 276 Y CB -0.138 38.100 38.460 -0.371 0.000 0.980 276 Y HN -0.080 nan 8.280 nan 0.000 0.530 277 K N 0.469 120.272 120.400 -0.994 0.000 2.362 277 K HA -0.141 5.039 4.320 1.434 0.000 0.200 277 K C 0.904 177.378 176.600 -0.209 0.000 1.046 277 K CA 1.248 57.150 56.287 -0.642 0.000 0.952 277 K CB -0.160 31.916 32.500 -0.706 0.000 0.753 277 K HN 0.348 nan 8.250 nan 0.000 0.466 278 D N 1.148 121.465 120.400 -0.139 0.000 2.309 278 D HA -0.132 5.368 4.640 1.434 0.000 0.212 278 D C 0.776 177.082 176.300 0.009 0.000 0.968 278 D CA 0.955 54.926 54.000 -0.049 0.000 0.882 278 D CB 0.039 40.821 40.800 -0.031 0.000 0.918 278 D HN 0.266 nan 8.370 nan 0.000 0.503 279 D N -0.589 119.856 120.400 0.075 0.000 2.350 279 D HA 0.023 5.524 4.640 1.434 0.000 0.213 279 D C 1.955 178.287 176.300 0.052 0.000 1.031 279 D CA -0.006 54.052 54.000 0.096 0.000 0.861 279 D CB 0.196 41.121 40.800 0.209 0.000 0.926 279 D HN 0.126 nan 8.370 nan 0.000 0.520 280 M N 0.474 120.098 119.600 0.041 0.000 2.159 280 M HA -0.111 5.230 4.480 1.434 0.000 0.263 280 M C 2.289 178.586 176.300 -0.006 0.000 1.063 280 M CA 0.741 56.047 55.300 0.010 0.000 1.110 280 M CB -0.873 31.725 32.600 -0.004 0.000 1.374 280 M HN -0.073 nan 8.290 nan 0.000 0.411 281 S N 0.444 116.140 115.700 -0.005 0.000 2.359 281 S HA -0.198 5.132 4.470 1.434 0.000 0.224 281 S C 1.733 176.328 174.600 -0.008 0.000 1.035 281 S CA 1.771 59.967 58.200 -0.006 0.000 1.018 281 S CB -0.036 63.161 63.200 -0.006 0.000 0.876 281 S HN 0.541 nan 8.310 nan 0.000 0.448 282 E N 0.237 120.433 120.200 -0.007 0.000 2.152 282 E HA 0.049 5.260 4.350 1.434 0.000 0.192 282 E C 1.952 178.541 176.600 -0.018 0.000 0.983 282 E CA 0.986 57.379 56.400 -0.011 0.000 0.818 282 E CB -0.173 29.523 29.700 -0.007 0.000 0.758 282 E HN 0.554 nan 8.360 nan 0.000 0.467 283 I N 1.361 121.921 120.570 -0.017 0.000 2.567 283 I HA -0.266 4.764 4.170 1.434 0.000 0.257 283 I C 1.830 177.937 176.117 -0.017 0.000 1.184 283 I CA 1.086 62.379 61.300 -0.011 0.000 1.451 283 I CB -0.108 37.872 38.000 -0.035 0.000 1.089 283 I HN 0.117 nan 8.210 nan 0.000 0.441 284 Q N 0.640 120.421 119.800 -0.032 0.000 2.415 284 Q HA -0.055 5.146 4.340 1.434 0.000 0.206 284 Q C 0.351 176.318 176.000 -0.055 0.000 0.946 284 Q CA -0.082 55.691 55.803 -0.050 0.000 0.951 284 Q CB -0.095 28.627 28.738 -0.026 0.000 1.026 284 Q HN 0.316 nan 8.270 nan 0.000 0.510 285 E N 2.200 122.371 120.200 -0.048 0.000 2.820 285 E HA -0.059 5.151 4.350 1.434 0.000 0.251 285 E C -0.266 176.293 176.600 -0.068 0.000 0.944 285 E CA 0.416 56.782 56.400 -0.057 0.000 0.955 285 E CB 0.267 29.919 29.700 -0.081 0.000 0.904 285 E HN 0.133 nan 8.360 nan 0.000 0.513 286 K N 5.266 125.639 120.400 -0.044 0.000 2.451 286 K HA 0.252 5.432 4.320 1.434 0.000 0.280 286 K C 0.403 176.980 176.600 -0.039 0.000 1.020 286 K CA 0.620 56.888 56.287 -0.031 0.000 1.008 286 K CB -0.580 31.930 32.500 0.017 0.000 0.917 286 K HN 0.590 nan 8.250 nan 0.000 0.478 287 I N -1.646 118.897 120.570 -0.046 0.000 2.707 287 I HA 0.462 5.492 4.170 1.434 0.000 0.309 287 I C -0.128 176.000 176.117 0.018 0.000 1.001 287 I CA -0.933 60.336 61.300 -0.052 0.000 1.129 287 I CB 2.259 40.211 38.000 -0.080 0.000 1.308 287 I HN 0.553 nan 8.210 nan 0.000 0.466 288 D N 2.671 123.070 120.400 -0.002 0.000 2.240 288 D HA 0.126 5.626 4.640 1.434 0.000 0.206 288 D C -0.036 176.447 176.300 0.304 0.000 0.963 288 D CA 1.499 55.595 54.000 0.160 0.000 0.863 288 D CB 0.295 41.234 40.800 0.231 0.000 0.973 288 D HN 0.559 nan 8.370 nan 0.000 0.501 289 F N -1.343 118.696 119.950 0.148 0.000 2.686 289 F HA 0.586 5.971 4.527 1.429 0.000 0.311 289 F C -1.340 174.567 175.800 0.177 0.000 1.128 289 F CA -1.384 56.736 58.000 0.200 0.000 0.946 289 F CB 1.158 40.352 39.000 0.325 0.000 1.336 289 F HN -0.410 nan 8.300 nan 0.000 0.457 290 V N 1.423 121.576 119.914 0.399 0.000 2.513 290 V HA 0.785 5.765 4.120 1.434 0.000 0.299 290 V C 0.188 176.537 176.094 0.425 0.000 1.035 290 V CA -0.449 62.008 62.300 0.261 0.000 0.889 290 V CB 1.549 33.531 31.823 0.265 0.000 0.988 290 V HN 1.148 nan 8.190 nan 0.000 0.440 291 G N 4.625 113.577 108.800 0.254 0.000 2.343 291 G HA2 0.668 5.489 3.960 1.434 0.000 0.319 291 G HA3 0.668 5.489 3.960 1.434 0.000 0.319 291 G C -1.001 173.993 174.900 0.157 0.000 1.126 291 G CA -0.502 44.754 45.100 0.261 0.000 0.889 291 G HN 0.579 nan 8.290 nan 0.000 0.457 292 L N 2.595 123.955 121.223 0.228 0.000 2.313 292 L HA 0.383 5.583 4.340 1.434 0.000 0.283 292 L C -0.627 176.380 176.870 0.228 0.000 1.013 292 L CA -1.176 53.825 54.840 0.267 0.000 0.816 292 L CB 1.750 43.993 42.059 0.306 0.000 1.236 292 L HN 0.366 nan 8.230 nan 0.000 0.419 293 N N 2.286 121.118 118.700 0.221 0.000 2.473 293 N HA 0.461 6.062 4.740 1.434 0.000 0.291 293 N C -1.306 174.367 175.510 0.272 0.000 1.083 293 N CA -0.257 52.907 53.050 0.189 0.000 0.951 293 N CB 1.700 40.302 38.487 0.192 0.000 1.164 293 N HN 0.425 nan 8.380 nan 0.000 0.480 294 Y N 1.095 121.399 120.300 0.006 0.000 2.442 294 Y HA 0.327 4.949 4.550 0.119 0.000 0.330 294 Y C -1.109 174.735 175.900 -0.094 0.000 1.100 294 Y CA -0.536 57.612 58.100 0.080 0.000 1.034 294 Y CB 0.756 39.312 38.460 0.161 0.000 1.285 294 Y HN 0.595 nan 8.280 nan 0.000 0.440 295 Y N 1.677 121.560 120.300 -0.695 0.000 2.550 295 Y HA 0.310 5.704 4.550 1.407 0.000 0.275 295 Y C 0.446 176.112 175.900 -0.390 0.000 1.148 295 Y CA 0.446 58.371 58.100 -0.292 0.000 1.200 295 Y CB 1.038 39.456 38.460 -0.072 0.000 1.299 295 Y HN 0.515 nan 8.280 nan 0.000 0.509 296 S N -0.600 114.718 115.700 -0.637 0.000 2.579 296 S HA 0.812 6.142 4.470 1.434 0.000 0.272 296 S C -0.446 173.881 174.600 -0.455 0.000 1.141 296 S CA -0.512 57.473 58.200 -0.358 0.000 0.843 296 S CB 1.888 64.876 63.200 -0.355 0.000 1.122 296 S HN 0.256 nan 8.310 nan 0.000 0.468 297 G N 0.417 108.960 108.800 -0.429 0.000 2.453 297 G HA2 0.701 5.521 3.960 1.434 0.000 0.323 297 G HA3 0.701 5.521 3.960 1.434 0.000 0.323 297 G C -1.370 172.968 174.900 -0.937 0.000 1.198 297 G CA -0.630 44.212 45.100 -0.429 0.000 0.959 297 G HN 0.724 nan 8.290 nan 0.000 0.482 298 H N 0.821 119.689 119.070 -0.337 0.000 2.759 298 H HA 0.299 5.731 4.556 1.460 0.000 0.354 298 H C -1.100 174.143 175.328 -0.141 0.000 1.074 298 H CA -0.632 55.211 56.048 -0.341 0.000 1.226 298 H CB 2.532 31.902 29.762 -0.652 0.000 1.648 298 H HN 0.337 nan 8.280 nan 0.000 0.529 299 L N 3.980 125.213 121.223 0.017 0.000 2.319 299 L HA 0.254 5.455 4.340 1.434 0.000 0.280 299 L C -0.070 176.935 176.870 0.225 0.000 1.099 299 L CA -0.297 54.590 54.840 0.078 0.000 0.828 299 L CB 0.593 42.681 42.059 0.049 0.000 1.150 299 L HN 0.492 nan 8.230 nan 0.000 0.442 300 V N 2.600 122.645 119.914 0.218 0.000 2.914 300 V HA 0.822 5.803 4.120 1.434 0.000 0.314 300 V C -0.951 175.235 176.094 0.153 0.000 1.084 300 V CA -0.836 61.619 62.300 0.258 0.000 0.963 300 V CB 1.881 33.880 31.823 0.294 0.000 1.025 300 V HN 0.858 nan 8.190 nan 0.000 0.432 301 K N 3.193 123.670 120.400 0.128 0.000 2.469 301 K HA 0.625 5.805 4.320 1.434 0.000 0.254 301 K C -0.996 175.664 176.600 0.100 0.000 0.939 301 K CA -0.725 55.630 56.287 0.113 0.000 0.812 301 K CB 2.369 34.927 32.500 0.096 0.000 1.301 301 K HN 0.736 nan 8.250 nan 0.000 0.433 302 F N 2.486 122.432 119.950 -0.007 0.000 2.578 302 F HA 0.136 5.522 4.527 1.431 0.000 0.376 302 F C -0.437 175.343 175.800 -0.033 0.000 1.085 302 F CA 0.744 58.723 58.000 -0.035 0.000 1.260 302 F CB 0.668 39.647 39.000 -0.034 0.000 1.095 302 F HN 0.695 nan 8.300 nan 0.000 0.573 303 D N 8.139 128.044 120.400 -0.824 0.000 2.602 303 D HA 0.305 5.805 4.640 1.434 0.000 0.245 303 D C -2.264 173.546 176.300 -0.818 0.000 1.325 303 D CA -2.138 51.487 54.000 -0.626 0.000 0.952 303 D CB 2.131 42.748 40.800 -0.305 0.000 1.317 303 D HN 0.162 nan 8.370 nan 0.000 0.577 304 P HA -0.023 nan 4.420 nan 0.000 0.220 304 P C 0.552 177.707 177.300 -0.243 0.000 1.148 304 P CA 0.783 63.624 63.100 -0.432 0.000 0.803 304 P CB 0.485 32.105 31.700 -0.133 0.000 0.782 305 D N -0.593 119.686 120.400 -0.202 0.000 2.289 305 D HA 0.047 5.547 4.640 1.434 0.000 0.207 305 D C 1.040 177.259 176.300 -0.136 0.000 0.966 305 D CA 0.433 54.355 54.000 -0.130 0.000 0.868 305 D CB -0.220 40.524 40.800 -0.093 0.000 0.943 305 D HN 0.115 nan 8.370 nan 0.000 0.514 306 A N 2.337 125.044 122.820 -0.188 0.000 2.340 306 A HA 0.420 5.600 4.320 1.434 0.000 0.268 306 A C -2.238 175.258 177.584 -0.148 0.000 1.100 306 A CA -1.108 50.830 52.037 -0.164 0.000 0.803 306 A CB 0.286 19.169 19.000 -0.195 0.000 1.043 306 A HN -0.099 nan 8.150 nan 0.000 0.488 307 P HA 0.352 nan 4.420 nan 0.000 0.275 307 P C 0.469 177.711 177.300 -0.096 0.000 1.228 307 P CA 1.220 64.283 63.100 -0.061 0.000 0.786 307 P CB 1.445 33.139 31.700 -0.009 0.000 0.927 308 A N 2.446 125.203 122.820 -0.106 0.000 4.030 308 A HA -0.280 4.900 4.320 1.434 0.000 0.261 308 A C 1.012 178.360 177.584 -0.393 0.000 0.920 308 A CA 1.538 53.388 52.037 -0.312 0.000 1.304 308 A CB -2.642 16.216 19.000 -0.236 0.000 1.035 308 A HN 0.602 nan 8.150 nan 0.000 0.829 309 K N -2.848 117.375 120.400 -0.295 0.000 3.281 309 K HA -0.213 4.967 4.320 1.434 0.000 0.295 309 K C 0.004 176.368 176.600 -0.392 0.000 1.233 309 K CA 1.194 57.248 56.287 -0.388 0.000 0.866 309 K CB -2.589 29.706 32.500 -0.343 0.000 1.265 309 K HN 1.889 nan 8.250 nan 0.000 0.482 310 V N -2.680 117.064 119.914 -0.283 0.000 2.709 310 V HA 0.760 5.740 4.120 1.434 0.000 0.308 310 V C -0.009 175.952 176.094 -0.222 0.000 1.062 310 V CA -0.786 61.392 62.300 -0.204 0.000 0.901 310 V CB 2.340 34.090 31.823 -0.122 0.000 1.003 310 V HN 0.101 nan 8.190 nan 0.000 0.425 311 S N 2.826 118.429 115.700 -0.162 0.000 2.568 311 S HA 0.760 6.090 4.470 1.434 0.000 0.293 311 S C -0.770 173.829 174.600 -0.001 0.000 1.089 311 S CA -0.491 57.618 58.200 -0.152 0.000 0.945 311 S CB 1.669 64.817 63.200 -0.085 0.000 1.077 311 S HN 0.647 nan 8.310 nan 0.000 0.485 312 F N 1.270 121.241 119.950 0.035 0.000 2.384 312 F HA 0.452 5.859 4.527 1.467 0.000 0.338 312 F C 0.028 175.870 175.800 0.070 0.000 1.103 312 F CA -0.763 57.283 58.000 0.076 0.000 1.157 312 F CB 0.986 40.044 39.000 0.098 0.000 1.167 312 F HN 0.132 nan 8.300 nan 0.000 0.529 313 V N 1.987 122.072 119.914 0.284 0.000 2.409 313 V HA 0.346 5.326 4.120 1.434 0.000 0.291 313 V C 0.134 176.308 176.094 0.134 0.000 1.020 313 V CA -0.841 61.558 62.300 0.166 0.000 0.848 313 V CB 1.044 32.940 31.823 0.121 0.000 0.990 313 V HN 0.833 nan 8.190 nan 0.000 0.430 314 E N 4.867 125.137 120.200 0.118 0.000 2.384 314 E HA 0.454 5.664 4.350 1.434 0.000 0.266 314 E C -0.034 176.607 176.600 0.070 0.000 1.012 314 E CA -0.199 56.258 56.400 0.095 0.000 0.901 314 E CB 0.583 30.339 29.700 0.094 0.000 0.967 314 E HN 0.710 nan 8.360 nan 0.000 0.435 315 R N 0.958 121.491 120.500 0.056 0.000 2.787 315 R HA 0.348 5.548 4.340 1.434 0.000 0.271 315 R C -0.824 175.505 176.300 0.049 0.000 0.993 315 R CA -0.921 55.206 56.100 0.046 0.000 0.993 315 R CB 1.451 31.770 30.300 0.032 0.000 1.155 315 R HN 0.687 nan 8.270 nan 0.000 0.486 316 D N 2.644 123.071 120.400 0.044 0.000 2.498 316 D HA 0.171 5.672 4.640 1.434 0.000 0.229 316 D C -0.883 175.446 176.300 0.048 0.000 1.188 316 D CA 0.306 54.333 54.000 0.045 0.000 1.028 316 D CB -0.221 40.602 40.800 0.039 0.000 1.087 316 D HN 0.247 nan 8.370 nan 0.000 0.510 317 L N 2.754 124.011 121.223 0.057 0.000 2.376 317 L HA 0.537 5.737 4.340 1.434 0.000 0.258 317 L C -2.136 174.785 176.870 0.085 0.000 1.013 317 L CA -2.342 52.538 54.840 0.066 0.000 0.822 317 L CB 2.283 44.380 42.059 0.063 0.000 1.388 317 L HN 0.094 nan 8.230 nan 0.000 0.413 318 P HA 0.231 nan 4.420 nan 0.000 0.268 318 P C -1.428 175.970 177.300 0.162 0.000 1.205 318 P CA -0.155 63.024 63.100 0.132 0.000 0.771 318 P CB 0.515 32.305 31.700 0.151 0.000 0.858 319 K N 0.225 120.723 120.400 0.162 0.000 2.395 319 K HA 0.530 5.710 4.320 1.434 0.000 0.247 319 K C 0.409 177.081 176.600 0.119 0.000 0.973 319 K CA -0.789 55.583 56.287 0.142 0.000 0.828 319 K CB 1.603 34.159 32.500 0.093 0.000 1.272 319 K HN 0.452 nan 8.250 nan 0.000 0.439 320 T N -2.166 112.355 114.554 -0.054 0.000 2.771 320 T HA 0.274 5.484 4.350 1.434 0.000 0.290 320 T C 1.237 175.711 174.700 -0.377 0.000 1.005 320 T CA -0.199 61.631 62.100 -0.450 0.000 0.944 320 T CB 0.906 69.312 68.868 -0.771 0.000 1.147 320 T HN 0.557 nan 8.240 nan 0.000 0.534 321 A N -0.060 122.434 122.820 -0.543 0.000 2.172 321 A HA 0.093 5.273 4.320 1.434 0.000 0.216 321 A C 2.118 179.465 177.584 -0.395 0.000 1.154 321 A CA 0.667 52.501 52.037 -0.338 0.000 0.701 321 A CB -0.842 17.983 19.000 -0.291 0.000 0.789 321 A HN 0.719 nan 8.150 nan 0.000 0.465 322 M N -1.833 117.388 119.600 -0.633 0.000 2.541 322 M HA 0.150 5.491 4.480 1.434 0.000 0.252 322 M C 1.568 177.546 176.300 -0.536 0.000 1.125 322 M CA 0.897 55.702 55.300 -0.825 0.000 1.091 322 M CB -0.887 30.518 32.600 -1.992 0.000 1.420 322 M HN 0.754 nan 8.290 nan 0.000 0.486 323 G N -0.255 108.362 108.800 -0.305 0.000 2.159 323 G HA2 -0.189 4.632 3.960 1.434 0.000 0.256 323 G HA3 -0.189 4.632 3.960 1.434 0.000 0.256 323 G C -0.513 174.472 174.900 0.141 0.000 0.977 323 G CA -0.268 44.806 45.100 -0.044 0.000 0.652 323 G HN 0.391 nan 8.290 nan 0.000 0.531 324 W N 1.747 123.052 121.300 0.008 0.000 2.266 324 W HA 0.580 6.117 4.660 1.462 0.000 0.317 324 W C 0.677 177.203 176.519 0.011 0.000 1.310 324 W CA -1.519 55.834 57.345 0.014 0.000 1.207 324 W CB 0.068 29.546 29.460 0.030 0.000 1.199 324 W HN 0.241 nan 8.180 nan 0.000 0.544 325 E N 2.230 122.539 120.200 0.182 0.000 2.384 325 E HA 0.108 5.318 4.350 1.434 0.000 0.266 325 E C -0.204 176.500 176.600 0.174 0.000 1.012 325 E CA -0.022 56.444 56.400 0.111 0.000 0.901 325 E CB 0.731 30.431 29.700 0.001 0.000 0.967 325 E HN 0.227 nan 8.360 nan 0.000 0.435 326 I N 3.691 124.398 120.570 0.228 0.000 2.301 326 I HA 0.088 5.119 4.170 1.434 0.000 0.292 326 I C -0.631 175.609 176.117 0.206 0.000 1.046 326 I CA -0.354 61.136 61.300 0.317 0.000 1.282 326 I CB 0.688 38.912 38.000 0.374 0.000 1.409 326 I HN 0.198 nan 8.210 nan 0.000 0.484 327 V N 8.696 128.752 119.914 0.237 0.000 2.465 327 V HA 0.187 5.167 4.120 1.434 0.000 0.263 327 V C -1.845 174.335 176.094 0.142 0.000 0.981 327 V CA -0.916 61.492 62.300 0.181 0.000 0.838 327 V CB 1.096 33.053 31.823 0.224 0.000 1.068 327 V HN 0.550 nan 8.190 nan 0.000 0.458 328 P HA -0.142 nan 4.420 nan 0.000 0.218 328 P C 1.585 178.739 177.300 -0.245 0.000 1.149 328 P CA 1.018 63.770 63.100 -0.580 0.000 0.817 328 P CB 0.309 31.650 31.700 -0.598 0.000 0.785 329 E N -0.007 120.125 120.200 -0.113 0.000 2.338 329 E HA -0.092 5.118 4.350 1.434 0.000 0.197 329 E C 2.025 178.499 176.600 -0.210 0.000 1.007 329 E CA 1.445 57.799 56.400 -0.078 0.000 0.849 329 E CB -1.569 28.118 29.700 -0.022 0.000 0.774 329 E HN 0.202 nan 8.360 nan 0.000 0.506 330 G N 1.921 110.555 108.800 -0.276 0.000 2.450 330 G HA2 -0.235 4.586 3.960 1.434 0.000 0.220 330 G HA3 -0.235 4.586 3.960 1.434 0.000 0.220 330 G C 1.600 176.033 174.900 -0.778 0.000 1.130 330 G CA 0.733 45.492 45.100 -0.568 0.000 0.760 330 G HN 0.367 nan 8.290 nan 0.000 0.557 331 I N -1.009 119.103 120.570 -0.764 0.000 2.439 331 I HA -0.013 5.017 4.170 1.434 0.000 0.251 331 I C 2.341 178.386 176.117 -0.121 0.000 1.139 331 I CA 0.723 61.709 61.300 -0.523 0.000 1.438 331 I CB 0.017 37.951 38.000 -0.110 0.000 1.085 331 I HN 0.349 nan 8.210 nan 0.000 0.427 332 Y N 0.016 120.219 120.300 -0.162 0.000 2.163 332 Y HA -0.309 5.091 4.550 1.417 0.000 0.288 332 Y C 2.244 178.102 175.900 -0.071 0.000 1.136 332 Y CA 1.897 59.948 58.100 -0.081 0.000 1.147 332 Y CB -0.694 37.727 38.460 -0.065 0.000 0.987 332 Y HN 0.329 nan 8.280 nan 0.000 0.509 333 W N 0.643 121.699 121.300 -0.407 0.000 2.335 333 W HA -0.259 5.267 4.660 1.444 0.000 0.311 333 W C 2.137 178.483 176.519 -0.289 0.000 1.213 333 W CA 2.165 59.232 57.345 -0.464 0.000 1.274 333 W CB -0.511 28.572 29.460 -0.629 0.000 1.148 333 W HN 0.217 nan 8.180 nan 0.000 0.498 334 I N 0.518 121.182 120.570 0.155 0.000 2.286 334 I HA -0.264 4.766 4.170 1.434 0.000 0.248 334 I C 2.237 178.361 176.117 0.012 0.000 1.115 334 I CA 1.644 63.081 61.300 0.227 0.000 1.392 334 I CB -0.599 37.631 38.000 0.383 0.000 1.065 334 I HN 0.035 nan 8.210 nan 0.000 0.418 335 L N -0.351 120.819 121.223 -0.089 0.000 2.072 335 L HA -0.160 5.040 4.340 1.434 0.000 0.205 335 L C 2.483 179.204 176.870 -0.249 0.000 1.079 335 L CA 0.910 55.681 54.840 -0.116 0.000 0.752 335 L CB -0.683 41.340 42.059 -0.060 0.000 0.906 335 L HN 0.057 nan 8.230 nan 0.000 0.436 336 K N 0.392 120.529 120.400 -0.437 0.000 2.057 336 K HA -0.189 4.991 4.320 1.434 0.000 0.207 336 K C 2.095 178.437 176.600 -0.429 0.000 1.049 336 K CA 1.323 57.319 56.287 -0.486 0.000 0.931 336 K CB -0.227 31.843 32.500 -0.716 0.000 0.714 336 K HN 0.109 nan 8.250 nan 0.000 0.440 337 K N 0.824 120.891 120.400 -0.555 0.000 2.097 337 K HA -0.052 5.128 4.320 1.434 0.000 0.205 337 K C 1.987 178.483 176.600 -0.174 0.000 1.050 337 K CA 0.542 56.539 56.287 -0.483 0.000 0.938 337 K CB -0.154 31.769 32.500 -0.961 0.000 0.718 337 K HN -0.079 nan 8.250 nan 0.000 0.442 338 V N 1.022 120.813 119.914 -0.206 0.000 2.427 338 V HA -0.235 4.745 4.120 1.434 0.000 0.248 338 V C 2.185 178.149 176.094 -0.218 0.000 1.051 338 V CA 1.941 64.001 62.300 -0.400 0.000 1.048 338 V CB -0.257 31.203 31.823 -0.604 0.000 0.666 338 V HN 0.378 nan 8.190 nan 0.000 0.456 339 K N -0.135 120.148 120.400 -0.195 0.000 2.026 339 K HA -0.245 4.935 4.320 1.434 0.000 0.208 339 K C 2.020 178.515 176.600 -0.175 0.000 1.048 339 K CA 2.292 58.480 56.287 -0.165 0.000 0.929 339 K CB -0.261 32.147 32.500 -0.153 0.000 0.713 339 K HN 0.631 nan 8.250 nan 0.000 0.439 340 E N 0.112 120.195 120.200 -0.196 0.000 2.110 340 E HA -0.188 5.022 4.350 1.434 0.000 0.193 340 E C 1.942 178.417 176.600 -0.209 0.000 0.988 340 E CA 1.503 57.792 56.400 -0.185 0.000 0.804 340 E CB 0.092 29.676 29.700 -0.193 0.000 0.745 340 E HN 0.444 nan 8.360 nan 0.000 0.458 341 E N -0.835 119.216 120.200 -0.249 0.000 2.140 341 E HA -0.058 5.152 4.350 1.434 0.000 0.191 341 E C 0.923 177.070 176.600 -0.754 0.000 0.973 341 E CA 0.746 56.866 56.400 -0.467 0.000 0.829 341 E CB 0.282 29.739 29.700 -0.405 0.000 0.781 341 E HN 0.306 nan 8.360 nan 0.000 0.466 342 Y N -0.550 119.647 120.300 -0.171 0.000 2.448 342 Y HA 0.242 5.648 4.550 1.427 0.000 0.257 342 Y C 0.042 175.642 175.900 -0.501 0.000 1.089 342 Y CA -0.577 57.306 58.100 -0.362 0.000 1.245 342 Y CB 0.551 38.788 38.460 -0.372 0.000 1.282 342 Y HN -0.148 nan 8.280 nan 0.000 0.529 343 N N 1.454 120.029 118.700 -0.208 0.000 2.705 343 N HA -0.132 5.468 4.740 1.434 0.000 0.255 343 N C -2.795 172.609 175.510 -0.176 0.000 1.008 343 N CA 0.559 53.505 53.050 -0.173 0.000 0.742 343 N CB -0.832 37.569 38.487 -0.144 0.000 0.906 343 N HN 0.271 nan 8.380 nan 0.000 0.541 344 P HA 0.114 nan 4.420 nan 0.000 0.271 344 P C -1.555 175.777 177.300 0.054 0.000 1.218 344 P CA -0.972 62.129 63.100 0.001 0.000 0.780 344 P CB 0.486 32.255 31.700 0.116 0.000 0.901 345 P HA -0.049 nan 4.420 nan 0.000 0.217 345 P C 0.059 177.413 177.300 0.091 0.000 1.151 345 P CA 1.482 64.638 63.100 0.094 0.000 0.828 345 P CB 0.549 32.325 31.700 0.127 0.000 0.788 346 E N -1.076 119.212 120.200 0.147 0.000 2.340 346 E HA 0.515 5.725 4.350 1.434 0.000 0.273 346 E C -1.265 175.430 176.600 0.159 0.000 0.891 346 E CA -0.958 55.507 56.400 0.107 0.000 0.757 346 E CB 3.036 32.827 29.700 0.151 0.000 1.231 346 E HN -0.300 nan 8.360 nan 0.000 0.439 347 V N 2.015 121.939 119.914 0.016 0.000 2.789 347 V HA 0.461 5.441 4.120 1.434 0.000 0.311 347 V C -1.397 174.633 176.094 -0.108 0.000 1.073 347 V CA -0.836 61.519 62.300 0.091 0.000 0.921 347 V CB 1.323 33.188 31.823 0.070 0.000 1.009 347 V HN 0.592 nan 8.190 nan 0.000 0.426 348 Y N 2.472 122.867 120.300 0.158 0.000 2.499 348 Y HA 0.574 5.982 4.550 1.430 0.000 0.347 348 Y C 0.012 176.013 175.900 0.167 0.000 0.987 348 Y CA -1.068 57.101 58.100 0.115 0.000 1.044 348 Y CB 1.912 40.401 38.460 0.048 0.000 1.245 348 Y HN 0.346 nan 8.280 nan 0.000 0.461 349 I N 2.833 123.620 120.570 0.362 0.000 2.308 349 I HA 0.055 5.085 4.170 1.434 0.000 0.293 349 I C 1.045 177.314 176.117 0.253 0.000 1.078 349 I CA 0.137 61.614 61.300 0.294 0.000 1.292 349 I CB 0.530 38.732 38.000 0.337 0.000 1.423 349 I HN 0.816 nan 8.210 nan 0.000 0.493 350 T N 2.259 116.897 114.554 0.141 0.000 3.065 350 T HA 0.246 5.456 4.350 1.434 0.000 0.252 350 T C 0.527 175.233 174.700 0.009 0.000 1.099 350 T CA 0.091 62.159 62.100 -0.053 0.000 1.063 350 T CB 0.351 69.140 68.868 -0.131 0.000 0.948 350 T HN 0.568 nan 8.240 nan 0.000 0.506 351 E N 0.824 121.057 120.200 0.055 0.000 2.335 351 E HA 0.444 5.654 4.350 1.434 0.000 0.280 351 E C -1.477 175.030 176.600 -0.155 0.000 0.918 351 E CA -0.729 55.712 56.400 0.068 0.000 0.765 351 E CB 1.965 31.751 29.700 0.143 0.000 1.218 351 E HN 0.240 nan 8.360 nan 0.000 0.425 352 N N 1.645 120.236 118.700 -0.181 0.000 2.431 352 N HA 0.597 6.197 4.740 1.434 0.000 0.275 352 N C -1.241 174.291 175.510 0.038 0.000 1.091 352 N CA -0.258 52.641 53.050 -0.250 0.000 0.922 352 N CB 2.195 40.707 38.487 0.041 0.000 1.666 352 N HN 0.655 nan 8.380 nan 0.000 0.484 353 G N 0.681 109.558 108.800 0.128 0.000 2.320 353 G HA2 0.688 5.508 3.960 1.434 0.000 0.296 353 G HA3 0.688 5.508 3.960 1.434 0.000 0.296 353 G C -2.138 172.835 174.900 0.122 0.000 1.306 353 G CA -0.007 45.284 45.100 0.319 0.000 0.836 353 G HN 0.768 nan 8.290 nan 0.000 0.517 354 A N -1.479 121.347 122.820 0.009 0.000 2.604 354 A HA 1.001 6.181 4.320 1.434 0.000 0.295 354 A C -0.415 176.667 177.584 -0.836 0.000 1.067 354 A CA 0.310 52.041 52.037 -0.509 0.000 0.683 354 A CB 1.253 19.604 19.000 -1.081 0.000 1.281 354 A HN 2.476 nan 8.150 nan 0.000 0.407 355 A N 0.798 122.772 122.820 -1.409 0.000 2.292 355 A HA 0.865 6.045 4.320 1.434 0.000 0.319 355 A C -1.132 175.861 177.584 -0.986 0.000 1.206 355 A CA -0.175 51.100 52.037 -1.270 0.000 0.835 355 A CB 0.059 18.173 19.000 -1.477 0.000 1.164 355 A HN 0.880 nan 8.150 nan 0.000 0.505 356 F N 0.060 119.814 119.950 -0.326 0.000 2.613 356 F HA 0.340 5.728 4.527 1.435 0.000 0.314 356 F C -0.010 175.717 175.800 -0.121 0.000 1.075 356 F CA -0.832 57.056 58.000 -0.186 0.000 0.945 356 F CB 1.895 40.821 39.000 -0.124 0.000 1.310 356 F HN 0.562 nan 8.300 nan 0.000 0.467 357 D N 2.020 122.506 120.400 0.142 0.000 2.455 357 D HA 0.047 5.547 4.640 1.434 0.000 0.234 357 D C -0.756 175.600 176.300 0.093 0.000 1.224 357 D CA 0.013 54.060 54.000 0.078 0.000 0.999 357 D CB -0.336 40.500 40.800 0.061 0.000 1.072 357 D HN 0.269 nan 8.370 nan 0.000 0.514 358 D N 1.932 122.401 120.400 0.115 0.000 2.389 358 D HA 0.136 5.636 4.640 1.434 0.000 0.247 358 D C -0.090 176.269 176.300 0.097 0.000 1.128 358 D CA -0.101 53.973 54.000 0.124 0.000 0.884 358 D CB 1.787 42.720 40.800 0.222 0.000 1.194 358 D HN 0.061 nan 8.370 nan 0.000 0.441 359 V N 2.467 122.379 119.914 -0.004 0.000 2.588 359 V HA 0.169 5.149 4.120 1.434 0.000 0.304 359 V C 0.120 176.095 176.094 -0.199 0.000 1.042 359 V CA -0.929 61.334 62.300 -0.060 0.000 0.877 359 V CB 2.260 34.067 31.823 -0.028 0.000 0.996 359 V HN 0.247 nan 8.190 nan 0.000 0.425 360 V N 4.792 124.526 119.914 -0.300 0.000 2.427 360 V HA 0.286 5.266 4.120 1.434 0.000 0.268 360 V C 0.732 176.710 176.094 -0.194 0.000 1.046 360 V CA -0.098 61.989 62.300 -0.356 0.000 0.970 360 V CB 1.052 32.605 31.823 -0.451 0.000 1.001 360 V HN 1.053 nan 8.190 nan 0.000 0.476 361 S N 4.143 119.740 115.700 -0.173 0.000 2.661 361 S HA 0.309 5.640 4.470 1.434 0.000 0.265 361 S C 0.956 175.520 174.600 -0.059 0.000 1.225 361 S CA -0.742 57.415 58.200 -0.073 0.000 0.986 361 S CB 0.917 64.129 63.200 0.020 0.000 1.008 361 S HN 0.649 nan 8.310 nan 0.000 0.565 362 E N 1.238 121.427 120.200 -0.019 0.000 2.265 362 E HA -0.147 5.063 4.350 1.434 0.000 0.196 362 E C 1.111 177.702 176.600 -0.014 0.000 0.996 362 E CA 1.219 57.609 56.400 -0.017 0.000 0.832 362 E CB -0.555 29.142 29.700 -0.005 0.000 0.756 362 E HN 0.827 nan 8.360 nan 0.000 0.491 363 D N -0.764 119.637 120.400 0.002 0.000 2.363 363 D HA 0.033 5.533 4.640 1.434 0.000 0.226 363 D C 1.201 177.485 176.300 -0.026 0.000 1.020 363 D CA 0.735 54.740 54.000 0.008 0.000 0.892 363 D CB -0.314 40.524 40.800 0.065 0.000 0.900 363 D HN 0.123 nan 8.370 nan 0.000 0.531 364 G N 0.091 108.852 108.800 -0.066 0.000 2.176 364 G HA2 -0.281 4.539 3.960 1.434 0.000 0.252 364 G HA3 -0.281 4.539 3.960 1.434 0.000 0.252 364 G C 0.084 174.908 174.900 -0.127 0.000 1.024 364 G CA -0.089 44.954 45.100 -0.094 0.000 0.755 364 G HN 0.335 nan 8.290 nan 0.000 0.507 365 R N -0.982 119.404 120.500 -0.190 0.000 2.919 365 R HA 0.754 5.955 4.340 1.434 0.000 0.260 365 R C 0.048 176.061 176.300 -0.477 0.000 1.067 365 R CA -0.337 55.591 56.100 -0.285 0.000 1.003 365 R CB 1.754 31.892 30.300 -0.269 0.000 1.192 365 R HN 0.728 nan 8.270 nan 0.000 0.488 366 V N -0.381 119.271 119.914 -0.437 0.000 2.349 366 V HA 0.414 5.394 4.120 1.434 0.000 0.284 366 V C -0.192 175.731 176.094 -0.285 0.000 1.014 366 V CA -0.789 61.294 62.300 -0.363 0.000 0.826 366 V CB 1.361 33.049 31.823 -0.225 0.000 1.009 366 V HN 0.602 nan 8.190 nan 0.000 0.431 367 H N 4.566 123.619 119.070 -0.029 0.000 2.680 367 H HA 0.249 5.665 4.556 1.433 0.000 0.224 367 H C -0.038 175.262 175.328 -0.046 0.000 1.866 367 H CA -0.274 55.762 56.048 -0.021 0.000 1.302 367 H CB 0.207 29.953 29.762 -0.026 0.000 1.709 367 H HN 0.921 nan 8.280 nan 0.000 0.537 368 D N 0.662 121.085 120.400 0.037 0.000 2.713 368 D HA -0.049 5.451 4.640 1.434 0.000 0.229 368 D C 1.271 177.509 176.300 -0.103 0.000 1.136 368 D CA -0.389 53.586 54.000 -0.042 0.000 1.010 368 D CB 0.651 41.443 40.800 -0.014 0.000 1.084 368 D HN 0.154 nan 8.370 nan 0.000 0.495 369 Q N 2.033 121.767 119.800 -0.110 0.000 2.181 369 Q HA -0.246 4.954 4.340 1.434 0.000 0.205 369 Q C 1.308 177.158 176.000 -0.250 0.000 0.980 369 Q CA 1.955 57.666 55.803 -0.154 0.000 0.862 369 Q CB -0.228 28.439 28.738 -0.119 0.000 0.905 369 Q HN 0.529 nan 8.270 nan 0.000 0.429 370 N N -0.173 118.297 118.700 -0.384 0.000 2.104 370 N HA -0.232 5.368 4.740 1.434 0.000 0.190 370 N C 1.622 176.770 175.510 -0.603 0.000 1.024 370 N CA 1.827 54.464 53.050 -0.689 0.000 0.853 370 N CB -0.641 37.047 38.487 -1.332 0.000 1.008 370 N HN 0.291 nan 8.380 nan 0.000 0.424 371 R N 0.282 120.540 120.500 -0.404 0.000 2.090 371 R HA 0.165 5.365 4.340 1.434 0.000 0.228 371 R C 2.120 178.422 176.300 0.003 0.000 1.110 371 R CA 0.668 56.800 56.100 0.053 0.000 0.973 371 R CB -0.201 30.184 30.300 0.143 0.000 0.869 371 R HN 0.241 nan 8.270 nan 0.000 0.440 372 I N 1.219 121.667 120.570 -0.204 0.000 2.163 372 I HA -0.316 4.714 4.170 1.434 0.000 0.243 372 I C 1.530 177.359 176.117 -0.479 0.000 1.085 372 I CA 1.472 62.444 61.300 -0.547 0.000 1.347 372 I CB -0.353 37.270 38.000 -0.628 0.000 1.044 372 I HN 0.209 nan 8.210 nan 0.000 0.408 373 D N -0.109 120.144 120.400 -0.244 0.000 2.144 373 D HA -0.233 5.267 4.640 1.434 0.000 0.199 373 D C 1.876 178.201 176.300 0.043 0.000 0.984 373 D CA 1.310 55.239 54.000 -0.120 0.000 0.834 373 D CB -0.381 40.377 40.800 -0.069 0.000 0.955 373 D HN 0.379 nan 8.370 nan 0.000 0.465 374 Y N 1.387 121.726 120.300 0.065 0.000 2.114 374 Y HA -0.140 5.263 4.550 1.421 0.000 0.284 374 Y C 2.220 178.330 175.900 0.351 0.000 1.143 374 Y CA 1.361 59.634 58.100 0.288 0.000 1.135 374 Y CB -0.474 38.222 38.460 0.393 0.000 0.980 374 Y HN -0.111 nan 8.280 nan 0.000 0.499 375 L N 0.349 121.837 121.223 0.442 0.000 2.083 375 L HA -0.231 4.969 4.340 1.434 0.000 0.209 375 L C 2.592 179.669 176.870 0.346 0.000 1.083 375 L CA 1.899 57.000 54.840 0.435 0.000 0.752 375 L CB -0.597 41.702 42.059 0.400 0.000 0.899 375 L HN 0.192 nan 8.230 nan 0.000 0.433 376 K N 0.461 120.913 120.400 0.086 0.000 2.002 376 K HA -0.189 4.991 4.320 1.434 0.000 0.209 376 K C 2.186 178.901 176.600 0.191 0.000 1.048 376 K CA 1.433 57.848 56.287 0.213 0.000 0.930 376 K CB -0.134 32.371 32.500 0.009 0.000 0.714 376 K HN 0.239 nan 8.250 nan 0.000 0.438 377 A N 0.495 123.369 122.820 0.091 0.000 1.902 377 A HA -0.186 4.994 4.320 1.434 0.000 0.217 377 A C 1.771 179.334 177.584 -0.034 0.000 1.181 377 A CA 1.848 53.880 52.037 -0.008 0.000 0.623 377 A CB -0.900 18.038 19.000 -0.104 0.000 0.818 377 A HN 0.491 nan 8.150 nan 0.000 0.443 378 H N -0.537 118.563 119.070 0.050 0.000 2.389 378 H HA 0.074 5.458 4.556 1.381 0.000 0.299 378 H C 1.872 177.325 175.328 0.208 0.000 1.081 378 H CA 1.608 57.734 56.048 0.130 0.000 1.345 378 H CB -0.174 29.692 29.762 0.173 0.000 1.393 378 H HN 0.452 nan 8.280 nan 0.000 0.520 379 I N -0.105 120.651 120.570 0.310 0.000 2.315 379 I HA -0.176 4.854 4.170 1.434 0.000 0.248 379 I C 2.633 178.975 176.117 0.374 0.000 1.117 379 I CA 1.165 62.607 61.300 0.238 0.000 1.404 379 I CB -0.407 37.697 38.000 0.173 0.000 1.071 379 I HN 0.371 nan 8.210 nan 0.000 0.419 380 G N 0.005 108.962 108.800 0.262 0.000 2.418 380 G HA2 -0.218 4.603 3.960 1.434 0.000 0.217 380 G HA3 -0.218 4.603 3.960 1.434 0.000 0.217 380 G C 1.595 176.638 174.900 0.238 0.000 1.158 380 G CA 0.360 45.579 45.100 0.198 0.000 0.771 380 G HN 0.269 nan 8.290 nan 0.000 0.545 381 Q N 0.370 120.275 119.800 0.175 0.000 2.172 381 Q HA 0.095 5.295 4.340 1.434 0.000 0.200 381 Q C 2.925 179.074 176.000 0.248 0.000 0.964 381 Q CA 1.198 57.091 55.803 0.150 0.000 0.855 381 Q CB -0.524 28.256 28.738 0.069 0.000 0.918 381 Q HN 0.455 nan 8.270 nan 0.000 0.444 382 A N -0.255 122.745 122.820 0.299 0.000 1.930 382 A HA -0.171 5.009 4.320 1.434 0.000 0.217 382 A C 1.880 179.606 177.584 0.236 0.000 1.175 382 A CA 1.143 53.371 52.037 0.319 0.000 0.627 382 A CB -1.023 18.237 19.000 0.434 0.000 0.815 382 A HN 0.538 nan 8.150 nan 0.000 0.443 383 W N 0.998 122.297 121.300 -0.000 0.000 2.358 383 W HA -0.203 5.312 4.660 1.426 0.000 0.303 383 W C 2.162 178.538 176.519 -0.239 0.000 1.208 383 W CA 2.178 59.259 57.345 -0.440 0.000 1.274 383 W CB -0.003 29.157 29.460 -0.501 0.000 1.138 383 W HN 0.296 nan 8.180 nan 0.000 0.515 384 K N 0.275 120.754 120.400 0.132 0.000 2.057 384 K HA -0.196 4.984 4.320 1.434 0.000 0.207 384 K C 2.180 178.761 176.600 -0.031 0.000 1.049 384 K CA 1.794 58.059 56.287 -0.036 0.000 0.931 384 K CB -0.557 31.960 32.500 0.029 0.000 0.714 384 K HN 0.142 nan 8.250 nan 0.000 0.440 385 A N 1.278 124.187 122.820 0.148 0.000 1.940 385 A HA -0.157 5.023 4.320 1.434 0.000 0.219 385 A C 2.078 179.603 177.584 -0.099 0.000 1.176 385 A CA 1.590 53.678 52.037 0.085 0.000 0.631 385 A CB -0.579 18.451 19.000 0.050 0.000 0.814 385 A HN 0.378 nan 8.150 nan 0.000 0.446 386 I N -0.523 119.919 120.570 -0.213 0.000 2.252 386 I HA -0.249 4.782 4.170 1.434 0.000 0.245 386 I C 2.491 178.381 176.117 -0.378 0.000 1.102 386 I CA 1.041 62.163 61.300 -0.296 0.000 1.385 386 I CB -0.294 37.458 38.000 -0.414 0.000 1.064 386 I HN 0.299 nan 8.210 nan 0.000 0.414 387 Q N 0.843 120.306 119.800 -0.563 0.000 2.170 387 Q HA -0.186 5.015 4.340 1.434 0.000 0.203 387 Q C 1.439 177.274 176.000 -0.274 0.000 0.976 387 Q CA 1.338 56.828 55.803 -0.521 0.000 0.858 387 Q CB -0.429 27.879 28.738 -0.717 0.000 0.907 387 Q HN 0.600 nan 8.270 nan 0.000 0.433 388 E N -0.617 119.470 120.200 -0.187 0.000 2.437 388 E HA 0.238 5.448 4.350 1.434 0.000 0.189 388 E C 0.416 176.953 176.600 -0.105 0.000 1.054 388 E CA 0.280 56.620 56.400 -0.101 0.000 0.874 388 E CB 0.205 29.899 29.700 -0.011 0.000 1.011 388 E HN 0.447 nan 8.360 nan 0.000 0.474 389 G N 0.891 109.614 108.800 -0.129 0.000 2.141 389 G HA2 -0.259 4.561 3.960 1.434 0.000 0.231 389 G HA3 -0.259 4.561 3.960 1.434 0.000 0.231 389 G C 0.356 175.198 174.900 -0.097 0.000 0.984 389 G CA -0.100 44.937 45.100 -0.107 0.000 0.660 389 G HN 0.174 nan 8.290 nan 0.000 0.525 390 V N 2.411 122.263 119.914 -0.103 0.000 2.521 390 V HA 0.323 5.303 4.120 1.434 0.000 0.286 390 V C -0.702 175.356 176.094 -0.060 0.000 1.034 390 V CA -0.358 61.891 62.300 -0.086 0.000 1.045 390 V CB 1.214 32.984 31.823 -0.088 0.000 0.974 390 V HN 0.258 nan 8.190 nan 0.000 0.480 391 P HA 0.113 nan 4.420 nan 0.000 0.228 391 P C -0.384 176.885 177.300 -0.053 0.000 1.748 391 P CA -0.348 62.728 63.100 -0.039 0.000 0.909 391 P CB 0.152 31.836 31.700 -0.028 0.000 1.882 392 L N 1.598 122.812 121.223 -0.014 0.000 2.369 392 L HA 0.129 5.329 4.340 1.434 0.000 0.279 392 L C 1.194 178.053 176.870 -0.018 0.000 1.108 392 L CA 0.625 55.473 54.840 0.013 0.000 0.852 392 L CB 0.494 42.658 42.059 0.175 0.000 1.169 392 L HN -0.179 nan 8.230 nan 0.000 0.452 393 K N 3.633 123.770 120.400 -0.438 0.000 2.352 393 K HA 0.479 5.660 4.320 1.434 0.000 0.194 393 K C 0.503 176.459 176.600 -1.073 0.000 1.038 393 K CA 0.582 56.468 56.287 -0.668 0.000 1.023 393 K CB 0.623 32.575 32.500 -0.913 0.000 0.840 393 K HN 0.754 nan 8.250 nan 0.000 0.519 394 G N -0.273 107.899 108.800 -1.048 0.000 2.523 394 G HA2 0.404 5.224 3.960 1.434 0.000 0.291 394 G HA3 0.404 5.224 3.960 1.434 0.000 0.291 394 G C -2.255 172.466 174.900 -0.298 0.000 1.450 394 G CA -0.642 43.782 45.100 -1.125 0.000 0.790 394 G HN -0.016 nan 8.290 nan 0.000 0.496 395 Y N -0.090 119.951 120.300 -0.431 0.000 2.441 395 Y HA 0.741 6.144 4.550 1.422 0.000 0.334 395 Y C -2.036 173.872 175.900 0.014 0.000 1.061 395 Y CA -1.563 56.584 58.100 0.078 0.000 1.032 395 Y CB 1.707 40.323 38.460 0.259 0.000 1.266 395 Y HN 0.444 nan 8.280 nan 0.000 0.441 396 F N 5.605 125.364 119.950 -0.318 0.000 2.477 396 F HA 0.529 5.913 4.527 1.428 0.000 0.335 396 F C -0.464 175.144 175.800 -0.320 0.000 1.130 396 F CA -1.168 56.730 58.000 -0.170 0.000 0.948 396 F CB 1.645 40.572 39.000 -0.121 0.000 1.154 396 F HN 0.228 nan 8.300 nan 0.000 0.439 397 V N 3.759 123.658 119.914 -0.024 0.000 2.572 397 V HA -0.064 4.916 4.120 1.434 0.000 0.291 397 V C -0.287 175.873 176.094 0.110 0.000 1.039 397 V CA -0.483 61.794 62.300 -0.039 0.000 1.055 397 V CB 0.734 32.434 31.823 -0.205 0.000 0.969 397 V HN 0.745 nan 8.190 nan 0.000 0.482 398 W N 5.961 127.290 121.300 0.048 0.000 2.316 398 W HA 0.579 6.102 4.660 1.437 0.000 0.308 398 W C -0.133 176.502 176.519 0.192 0.000 1.106 398 W CA -0.153 57.263 57.345 0.117 0.000 1.262 398 W CB 1.539 31.101 29.460 0.170 0.000 1.233 398 W HN 0.617 nan 8.180 nan 0.000 0.447 399 S N 4.298 119.798 115.700 -0.333 0.000 2.627 399 S HA 0.295 5.625 4.470 1.434 0.000 0.283 399 S C 0.367 174.774 174.600 -0.321 0.000 1.127 399 S CA -0.704 57.028 58.200 -0.780 0.000 0.863 399 S CB 1.542 63.901 63.200 -1.403 0.000 1.121 399 S HN 0.527 nan 8.310 nan 0.000 0.479 400 L N 2.680 123.749 121.223 -0.257 0.000 2.012 400 L HA 0.280 5.481 4.340 1.434 0.000 0.210 400 L C -0.025 176.767 176.870 -0.130 0.000 1.073 400 L CA 1.977 56.745 54.840 -0.119 0.000 0.748 400 L CB -0.435 41.577 42.059 -0.078 0.000 0.891 400 L HN 0.635 nan 8.230 nan 0.000 0.431 401 L N -0.246 120.869 121.223 -0.180 0.000 2.342 401 L HA 0.363 5.563 4.340 1.434 0.000 0.271 401 L C -0.497 176.314 176.870 -0.099 0.000 1.008 401 L CA -1.282 53.486 54.840 -0.121 0.000 0.818 401 L CB 1.268 43.273 42.059 -0.091 0.000 1.296 401 L HN -0.125 nan 8.230 nan 0.000 0.427 402 D N 2.622 122.984 120.400 -0.064 0.000 2.472 402 D HA 0.118 5.618 4.640 1.434 0.000 0.237 402 D C -0.353 176.030 176.300 0.139 0.000 1.141 402 D CA 0.621 54.631 54.000 0.017 0.000 0.875 402 D CB 0.451 41.181 40.800 -0.117 0.000 1.192 402 D HN 0.684 nan 8.370 nan 0.000 0.450 403 N N -0.170 118.666 118.700 0.228 0.000 3.364 403 N HA 0.170 5.770 4.740 1.434 0.000 0.294 403 N C -1.101 174.508 175.510 0.166 0.000 1.562 403 N CA -0.796 52.402 53.050 0.247 0.000 0.862 403 N CB 0.559 39.082 38.487 0.059 0.000 1.691 403 N HN 0.220 nan 8.380 nan 0.000 0.572 404 F N 1.623 121.442 119.950 -0.220 0.000 2.487 404 F HA 0.167 5.556 4.527 1.436 0.000 0.364 404 F C 0.699 176.102 175.800 -0.662 0.000 1.126 404 F CA -0.196 57.352 58.000 -0.754 0.000 1.135 404 F CB 0.406 38.941 39.000 -0.775 0.000 1.127 404 F HN 0.536 nan 8.300 nan 0.000 0.559 405 E N 7.394 127.111 120.200 -0.805 0.000 2.392 405 E HA 0.162 5.372 4.350 1.434 0.000 0.307 405 E C -0.227 176.008 176.600 -0.609 0.000 1.505 405 E CA -0.105 55.963 56.400 -0.554 0.000 1.716 405 E CB -0.609 29.035 29.700 -0.094 0.000 1.450 405 E HN 0.738 nan 8.360 nan 0.000 0.484 406 W N 0.548 121.285 121.300 -0.938 0.000 2.152 406 W HA -0.470 5.048 4.660 1.429 0.000 0.285 406 W C 1.753 178.068 176.519 -0.340 0.000 1.275 406 W CA 0.795 57.724 57.345 -0.694 0.000 1.220 406 W CB -1.661 27.590 29.460 -0.347 0.000 0.889 406 W HN 0.305 nan 8.180 nan 0.000 0.529 407 A N 0.127 123.232 122.820 0.475 0.000 2.172 407 A HA -0.093 5.087 4.320 1.434 0.000 0.216 407 A C 1.571 179.251 177.584 0.160 0.000 1.154 407 A CA 1.784 54.080 52.037 0.431 0.000 0.701 407 A CB -0.549 18.776 19.000 0.541 0.000 0.789 407 A HN 0.473 nan 8.150 nan 0.000 0.465 408 E N -0.443 119.783 120.200 0.044 0.000 2.435 408 E HA 0.180 5.390 4.350 1.434 0.000 0.195 408 E C 1.511 178.004 176.600 -0.178 0.000 1.029 408 E CA 0.571 56.955 56.400 -0.027 0.000 0.865 408 E CB -0.400 29.306 29.700 0.010 0.000 0.833 408 E HN 0.624 nan 8.360 nan 0.000 0.510 409 G N 1.395 109.914 108.800 -0.468 0.000 2.582 409 G HA2 -0.356 4.464 3.960 1.434 0.000 0.288 409 G HA3 -0.356 4.464 3.960 1.434 0.000 0.288 409 G C 0.376 174.894 174.900 -0.637 0.000 1.247 409 G CA 0.518 45.201 45.100 -0.695 0.000 0.972 409 G HN 0.320 nan 8.290 nan 0.000 0.557 410 Y N 1.787 122.020 120.300 -0.111 0.000 2.529 410 Y HA 0.236 5.647 4.550 1.435 0.000 0.290 410 Y C 2.961 178.845 175.900 -0.027 0.000 1.177 410 Y CA 1.230 59.260 58.100 -0.117 0.000 1.305 410 Y CB -0.029 38.239 38.460 -0.319 0.000 1.047 410 Y HN 0.608 nan 8.280 nan 0.000 0.522 411 S N -0.871 114.857 115.700 0.046 0.000 2.474 411 S HA -0.030 5.300 4.470 1.434 0.000 0.235 411 S C 0.587 175.196 174.600 0.016 0.000 0.997 411 S CA 0.468 58.695 58.200 0.045 0.000 0.949 411 S CB -0.036 63.174 63.200 0.017 0.000 0.766 411 S HN -0.025 nan 8.310 nan 0.000 0.517 412 K N 1.883 122.288 120.400 0.008 0.000 2.450 412 K HA 0.423 5.603 4.320 1.434 0.000 0.257 412 K C -0.980 175.643 176.600 0.038 0.000 0.953 412 K CA -0.158 56.111 56.287 -0.031 0.000 0.844 412 K CB 1.666 34.159 32.500 -0.012 0.000 1.103 412 K HN 0.268 nan 8.250 nan 0.000 0.429 413 R N 2.593 123.057 120.500 -0.061 0.000 2.265 413 R HA 0.333 5.533 4.340 1.434 0.000 0.328 413 R C 0.181 176.433 176.300 -0.080 0.000 0.969 413 R CA -0.244 55.858 56.100 0.004 0.000 0.832 413 R CB 0.504 30.793 30.300 -0.017 0.000 1.139 413 R HN 0.480 nan 8.270 nan 0.000 0.457 414 F N 0.327 120.301 119.950 0.040 0.000 2.678 414 F HA 0.229 5.608 4.527 1.421 0.000 0.305 414 F C 1.637 177.442 175.800 0.008 0.000 1.090 414 F CA -0.295 57.752 58.000 0.079 0.000 1.272 414 F CB 0.805 39.977 39.000 0.287 0.000 1.060 414 F HN 0.604 nan 8.300 nan 0.000 0.576 415 G N 0.953 109.814 108.800 0.102 0.000 2.569 415 G HA2 0.285 5.105 3.960 1.434 0.000 0.249 415 G HA3 0.285 5.105 3.960 1.434 0.000 0.249 415 G C 0.964 175.881 174.900 0.029 0.000 1.216 415 G CA -0.370 44.735 45.100 0.008 0.000 0.845 415 G HN 0.414 nan 8.290 nan 0.000 0.568 416 I N -1.653 118.918 120.570 0.002 0.000 3.883 416 I HA 0.325 5.356 4.170 1.434 0.000 0.326 416 I C -0.417 175.688 176.117 -0.020 0.000 1.283 416 I CA -0.154 61.157 61.300 0.019 0.000 1.161 416 I CB 0.217 38.239 38.000 0.037 0.000 1.012 416 I HN -0.005 nan 8.210 nan 0.000 0.421 417 V N 1.364 121.260 119.914 -0.030 0.000 2.483 417 V HA 0.296 5.276 4.120 1.434 0.000 0.297 417 V C -0.823 175.266 176.094 -0.009 0.000 1.027 417 V CA -0.700 61.577 62.300 -0.038 0.000 0.855 417 V CB 1.406 33.191 31.823 -0.064 0.000 0.995 417 V HN 0.198 nan 8.190 nan 0.000 0.424 418 Y N 4.841 125.075 120.300 -0.110 0.000 2.346 418 Y HA 0.518 5.928 4.550 1.433 0.000 0.330 418 Y C -0.119 175.674 175.900 -0.177 0.000 1.178 418 Y CA 0.100 58.125 58.100 -0.124 0.000 1.331 418 Y CB 1.285 39.676 38.460 -0.116 0.000 1.253 418 Y HN 0.405 nan 8.280 nan 0.000 0.529 419 V N 6.387 125.918 119.914 -0.639 0.000 2.444 419 V HA 0.143 5.123 4.120 1.434 0.000 0.294 419 V C -0.741 174.846 176.094 -0.844 0.000 1.022 419 V CA -1.065 60.877 62.300 -0.597 0.000 0.850 419 V CB 1.487 32.928 31.823 -0.637 0.000 0.992 419 V HN 0.722 nan 8.190 nan 0.000 0.426 420 D N 3.707 123.918 120.400 -0.314 0.000 2.374 420 D HA 0.145 5.645 4.640 1.434 0.000 0.240 420 D C 0.530 176.673 176.300 -0.261 0.000 1.229 420 D CA -0.043 53.854 54.000 -0.172 0.000 0.895 420 D CB 0.831 41.658 40.800 0.044 0.000 1.046 420 D HN 0.490 nan 8.370 nan 0.000 0.498 421 Y N 1.703 121.943 120.300 -0.100 0.000 2.333 421 Y HA -0.204 5.205 4.550 1.432 0.000 0.290 421 Y C 2.655 178.493 175.900 -0.102 0.000 1.144 421 Y CA 1.096 59.105 58.100 -0.151 0.000 1.228 421 Y CB -0.437 37.864 38.460 -0.265 0.000 0.985 421 Y HN 0.434 nan 8.280 nan 0.000 0.542 422 S N -1.151 114.582 115.700 0.054 0.000 2.368 422 S HA -0.173 5.157 4.470 1.434 0.000 0.224 422 S C 1.888 176.494 174.600 0.010 0.000 1.029 422 S CA 1.625 59.843 58.200 0.029 0.000 0.988 422 S CB -1.060 62.156 63.200 0.027 0.000 0.838 422 S HN 0.547 nan 8.310 nan 0.000 0.462 423 T N -3.217 111.336 114.554 -0.002 0.000 3.001 423 T HA 0.253 5.464 4.350 1.434 0.000 0.251 423 T C 0.603 175.291 174.700 -0.019 0.000 1.040 423 T CA 0.204 62.298 62.100 -0.010 0.000 0.985 423 T CB -0.049 68.812 68.868 -0.012 0.000 1.011 423 T HN 0.172 nan 8.240 nan 0.000 0.509 424 Q N 0.165 119.946 119.800 -0.032 0.000 2.406 424 Q HA -0.181 5.020 4.340 1.434 0.000 0.236 424 Q C 0.136 176.101 176.000 -0.057 0.000 0.799 424 Q CA 1.050 56.825 55.803 -0.046 0.000 1.286 424 Q CB -1.741 26.989 28.738 -0.013 0.000 1.615 424 Q HN 0.822 nan 8.270 nan 0.000 0.621 425 K N 1.306 121.676 120.400 -0.049 0.000 2.448 425 K HA 0.164 5.344 4.320 1.434 0.000 0.278 425 K C -0.164 176.411 176.600 -0.041 0.000 1.009 425 K CA 0.154 56.419 56.287 -0.038 0.000 0.995 425 K CB 0.517 33.004 32.500 -0.022 0.000 0.917 425 K HN -0.106 nan 8.250 nan 0.000 0.481 426 R N 3.648 124.126 120.500 -0.037 0.000 2.368 426 R HA 0.436 5.636 4.340 1.434 0.000 0.302 426 R C -0.710 175.583 176.300 -0.012 0.000 1.002 426 R CA -0.289 55.792 56.100 -0.032 0.000 0.929 426 R CB 0.900 31.173 30.300 -0.046 0.000 1.073 426 R HN 0.549 nan 8.270 nan 0.000 0.464 427 I N 2.779 123.358 120.570 0.016 0.000 2.439 427 I HA 0.230 5.261 4.170 1.434 0.000 0.283 427 I C -0.503 175.587 176.117 -0.046 0.000 1.023 427 I CA -1.108 60.186 61.300 -0.011 0.000 1.100 427 I CB 1.980 39.958 38.000 -0.037 0.000 1.238 427 I HN 0.179 nan 8.210 nan 0.000 0.445 428 V N 7.069 126.913 119.914 -0.117 0.000 2.540 428 V HA 0.023 5.003 4.120 1.434 0.000 0.297 428 V C 0.728 176.641 176.094 -0.302 0.000 1.024 428 V CA 0.018 62.150 62.300 -0.281 0.000 1.105 428 V CB 0.175 31.659 31.823 -0.565 0.000 0.938 428 V HN 0.658 nan 8.190 nan 0.000 0.482 429 K N 3.381 123.660 120.400 -0.203 0.000 2.120 429 K HA 0.192 5.372 4.320 1.434 0.000 0.245 429 K C 0.586 177.143 176.600 -0.073 0.000 1.024 429 K CA -0.718 55.511 56.287 -0.098 0.000 0.906 429 K CB 0.491 32.987 32.500 -0.008 0.000 1.051 429 K HN 0.508 nan 8.250 nan 0.000 0.491 430 D N 0.478 120.930 120.400 0.087 0.000 2.144 430 D HA -0.157 5.343 4.640 1.434 0.000 0.199 430 D C 1.885 178.329 176.300 0.241 0.000 0.984 430 D CA 1.620 55.772 54.000 0.254 0.000 0.834 430 D CB -0.251 40.694 40.800 0.242 0.000 0.955 430 D HN 0.554 nan 8.370 nan 0.000 0.465 431 S N -0.301 115.490 115.700 0.152 0.000 2.399 431 S HA -0.097 5.233 4.470 1.434 0.000 0.231 431 S C 2.215 176.996 174.600 0.301 0.000 1.022 431 S CA 1.255 59.588 58.200 0.222 0.000 0.983 431 S CB -0.884 62.395 63.200 0.132 0.000 0.803 431 S HN 0.271 nan 8.310 nan 0.000 0.480 432 G N 0.604 109.472 108.800 0.112 0.000 2.433 432 G HA2 -0.117 4.703 3.960 1.434 0.000 0.216 432 G HA3 -0.117 4.703 3.960 1.434 0.000 0.216 432 G C 1.192 176.141 174.900 0.082 0.000 1.186 432 G CA 0.886 46.009 45.100 0.038 0.000 0.779 432 G HN 0.571 nan 8.290 nan 0.000 0.543 433 Y N -0.813 119.585 120.300 0.164 0.000 2.165 433 Y HA -0.075 5.335 4.550 1.434 0.000 0.286 433 Y C 2.454 178.440 175.900 0.144 0.000 1.155 433 Y CA 0.698 58.870 58.100 0.118 0.000 1.164 433 Y CB -0.772 37.748 38.460 0.099 0.000 0.978 433 Y HN 0.430 nan 8.280 nan 0.000 0.513 434 W N -0.535 120.884 121.300 0.198 0.000 2.355 434 W HA -0.308 5.210 4.660 1.431 0.000 0.309 434 W C 2.343 178.920 176.519 0.096 0.000 1.206 434 W CA 1.869 59.287 57.345 0.122 0.000 1.284 434 W CB -0.955 28.576 29.460 0.120 0.000 1.145 434 W HN 0.156 nan 8.180 nan 0.000 0.502 435 Y N 0.998 121.359 120.300 0.101 0.000 2.224 435 Y HA -0.203 5.209 4.550 1.437 0.000 0.289 435 Y C 2.842 178.552 175.900 -0.317 0.000 1.146 435 Y CA 2.072 60.056 58.100 -0.194 0.000 1.182 435 Y CB -1.192 37.344 38.460 0.127 0.000 0.983 435 Y HN 0.016 nan 8.280 nan 0.000 0.524 436 S N 0.013 115.612 115.700 -0.169 0.000 2.374 436 S HA -0.280 5.051 4.470 1.434 0.000 0.227 436 S C 1.812 176.204 174.600 -0.347 0.000 1.037 436 S CA 2.128 60.187 58.200 -0.235 0.000 1.024 436 S CB -0.596 62.582 63.200 -0.037 0.000 0.861 436 S HN 0.750 nan 8.310 nan 0.000 0.456 437 N N -0.118 118.383 118.700 -0.332 0.000 2.188 437 N HA -0.056 5.544 4.740 1.434 0.000 0.184 437 N C 1.679 176.850 175.510 -0.565 0.000 1.018 437 N CA 1.272 54.098 53.050 -0.374 0.000 0.858 437 N CB -0.165 38.139 38.487 -0.304 0.000 0.989 437 N HN 0.199 nan 8.380 nan 0.000 0.426 438 V N 0.640 120.045 119.914 -0.848 0.000 2.332 438 V HA -0.197 4.783 4.120 1.434 0.000 0.248 438 V C 2.154 177.578 176.094 -1.117 0.000 1.055 438 V CA 1.355 63.036 62.300 -1.032 0.000 1.038 438 V CB -0.398 30.645 31.823 -1.300 0.000 0.651 438 V HN 0.167 nan 8.190 nan 0.000 0.450 439 V N -0.222 118.999 119.914 -1.154 0.000 2.358 439 V HA -0.241 4.740 4.120 1.434 0.000 0.246 439 V C 2.641 178.430 176.094 -0.509 0.000 1.047 439 V CA 2.202 63.874 62.300 -1.046 0.000 1.035 439 V CB -0.723 30.648 31.823 -0.752 0.000 0.658 439 V HN 0.565 nan 8.190 nan 0.000 0.452 440 K N 0.472 120.637 120.400 -0.392 0.000 2.063 440 K HA -0.177 5.004 4.320 1.434 0.000 0.208 440 K C 1.760 178.248 176.600 -0.188 0.000 1.048 440 K CA 1.917 58.068 56.287 -0.225 0.000 0.928 440 K CB -0.766 31.619 32.500 -0.191 0.000 0.713 440 K HN 0.671 nan 8.250 nan 0.000 0.442 441 N N 1.045 119.594 118.700 -0.251 0.000 2.461 441 N HA -0.021 5.579 4.740 1.434 0.000 0.188 441 N C 0.413 175.861 175.510 -0.103 0.000 1.134 441 N CA 0.770 53.717 53.050 -0.172 0.000 0.878 441 N CB -0.548 37.817 38.487 -0.205 0.000 0.972 441 N HN 0.516 nan 8.380 nan 0.000 0.456 442 N N 0.376 119.000 118.700 -0.126 0.000 2.714 442 N HA -0.189 5.411 4.740 1.434 0.000 0.252 442 N C 0.059 175.686 175.510 0.195 0.000 1.014 442 N CA 1.149 54.271 53.050 0.120 0.000 0.735 442 N CB -1.118 37.524 38.487 0.259 0.000 0.924 442 N HN 0.547 nan 8.380 nan 0.000 0.540 443 G N -1.807 106.925 108.800 -0.113 0.000 2.350 443 G HA2 0.225 5.045 3.960 1.434 0.000 0.282 443 G HA3 0.225 5.045 3.960 1.434 0.000 0.282 443 G C -1.437 173.367 174.900 -0.160 0.000 1.314 443 G CA -0.485 44.656 45.100 0.068 0.000 0.915 443 G HN 0.293 nan 8.290 nan 0.000 0.499 444 L N 1.007 122.183 121.223 -0.077 0.000 2.309 444 L HA 0.770 5.970 4.340 1.434 0.000 0.282 444 L C 0.902 177.695 176.870 -0.128 0.000 1.036 444 L CA -0.339 54.429 54.840 -0.120 0.000 0.806 444 L CB 1.149 43.178 42.059 -0.050 0.000 1.220 444 L HN 1.084 nan 8.230 nan 0.000 0.429 445 E N 0.000 120.137 120.200 -0.106 0.000 2.725 445 E HA 0.000 5.210 4.350 1.434 0.000 0.291 445 E CA 0.000 56.349 56.400 -0.085 0.000 0.976 445 E CB 0.000 29.649 29.700 -0.086 0.000 0.812 445 E HN 0.000 nan 8.360 nan 0.000 0.440