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_B DATA FIRST_RESID 3 DATA SEQUENCE VKKFPEGFLW GVATASYQIE GSPLADGAGM SIWHTFSHTP GNVKNGDTGD DATA SEQUENCE VACDHYNRWK EDIEIIEKLG VKAYRFSISW PRILPEGTGR VNQKGLDFYN DATA SEQUENCE RIIDTLLEKG ITPFVTIYHW DLPFALQLKG GWANREIADW FAEYSRVLFE DATA SEQUENCE NFGDRVKNWI TLNEPWVVAI VGHLYGVHAP GMRDIYVAFR AVHNLLRAHA DATA SEQUENCE RAVKVFRETV KDGKIGIVFN NGYFEPASEK EEDIRAVRFM HQFNNYPLFL DATA SEQUENCE NPIYRGDYPE LVLEFAREYL PENYKDDMSE IQEKIDFVGL NYYSGHLVKF DATA SEQUENCE 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 0.000 175.840 176.094 -0.424 0.000 1.182 3 V CA 0.000 62.166 62.300 -0.223 0.000 1.235 3 V CB 0.000 31.743 31.823 -0.133 0.000 1.184 4 K N 1.321 121.402 120.400 -0.532 0.000 2.621 4 K HA 0.603 4.927 4.320 0.006 0.000 0.233 4 K C -1.017 175.351 176.600 -0.388 0.000 0.972 4 K CA -0.600 55.034 56.287 -1.087 0.000 0.988 4 K CB 2.073 33.566 32.500 -1.678 0.000 1.187 4 K HN 0.636 nan 8.250 nan 0.000 0.471 5 K N 2.992 123.386 120.400 -0.010 0.000 2.183 5 K HA 0.403 4.727 4.320 0.006 0.000 0.274 5 K C -0.591 176.234 176.600 0.375 0.000 1.009 5 K CA -0.579 55.839 56.287 0.219 0.000 0.888 5 K CB 0.256 32.846 32.500 0.150 0.000 1.078 5 K HN 0.312 nan 8.250 nan 0.000 0.459 6 F N 3.325 123.375 119.950 0.167 0.000 2.368 6 F HA 0.400 4.930 4.527 0.007 0.000 0.308 6 F C -1.396 174.420 175.800 0.026 0.000 1.198 6 F CA -1.878 56.130 58.000 0.012 0.000 1.130 6 F CB 0.150 38.932 39.000 -0.363 0.000 1.300 6 F HN 0.457 nan 8.300 nan 0.000 0.537 7 P HA 0.219 nan 4.420 nan 0.000 0.271 7 P C -0.676 176.742 177.300 0.196 0.000 1.218 7 P CA -0.084 63.094 63.100 0.131 0.000 0.780 7 P CB 0.110 31.875 31.700 0.109 0.000 0.901 8 E N 1.356 121.641 120.200 0.142 0.000 2.529 8 E HA 0.306 4.660 4.350 0.006 0.000 0.259 8 E C 1.382 178.071 176.600 0.149 0.000 0.966 8 E CA 0.388 56.871 56.400 0.138 0.000 0.937 8 E CB -1.189 nan 29.700 nan 0.000 0.923 8 E HN 0.907 nan 8.360 nan 0.000 0.468 9 G N 1.118 110.011 108.800 0.155 0.000 2.176 9 G HA2 -0.209 3.755 3.960 0.006 0.000 0.253 9 G HA3 -0.209 3.755 3.960 0.006 0.000 0.253 9 G C 0.291 175.262 174.900 0.119 0.000 0.979 9 G CA 0.124 45.298 45.100 0.124 0.000 0.641 9 G HN 1.254 nan 8.290 nan 0.000 0.530 10 F N 0.642 120.588 119.950 -0.006 0.000 2.629 10 F HA 0.463 4.994 4.527 0.007 0.000 0.369 10 F C 0.588 176.236 175.800 -0.253 0.000 1.125 10 F CA -0.243 57.671 58.000 -0.143 0.000 1.330 10 F CB 0.517 39.406 39.000 -0.185 0.000 1.071 10 F HN 0.112 nan 8.300 nan 0.000 0.595 11 L N 7.183 127.855 121.223 -0.918 0.000 2.280 11 L HA 0.330 4.674 4.340 0.006 0.000 0.287 11 L C -1.636 174.751 176.870 -0.804 0.000 1.023 11 L CA -0.333 54.151 54.840 -0.594 0.000 0.819 11 L CB 0.448 42.296 42.059 -0.352 0.000 1.212 11 L HN 0.549 nan 8.230 nan 0.000 0.420 12 W N 4.645 125.773 121.300 -0.287 0.000 2.349 12 W HA 0.707 5.370 4.660 0.006 0.000 0.309 12 W C 0.569 176.909 176.519 -0.298 0.000 1.083 12 W CA -0.467 56.756 57.345 -0.204 0.000 1.224 12 W CB 1.818 31.180 29.460 -0.163 0.000 1.256 12 W HN 0.700 nan 8.180 nan 0.000 0.461 13 G N 1.088 109.767 108.800 -0.202 0.000 2.730 13 G HA2 0.765 4.729 3.960 0.006 0.000 0.289 13 G HA3 0.765 4.729 3.960 0.006 0.000 0.289 13 G C -1.236 173.774 174.900 0.184 0.000 1.341 13 G CA -0.915 43.974 45.100 -0.351 0.000 0.932 13 G HN 0.584 nan 8.290 nan 0.000 0.481 14 V N -3.273 116.855 119.914 0.357 0.000 3.102 14 V HA 0.981 5.105 4.120 0.006 0.000 0.312 14 V C -0.115 176.254 176.094 0.459 0.000 1.135 14 V CA -0.928 61.585 62.300 0.356 0.000 1.022 14 V CB 1.338 33.308 31.823 0.245 0.000 1.056 14 V HN 1.759 nan 8.190 nan 0.000 0.436 15 A N 1.547 124.511 122.820 0.240 0.000 2.414 15 A HA 1.019 5.342 4.320 0.006 0.000 0.306 15 A C -0.145 177.298 177.584 -0.236 0.000 1.054 15 A CA 0.022 52.142 52.037 0.137 0.000 0.724 15 A CB 1.885 21.069 19.000 0.306 0.000 1.267 15 A HN 1.890 nan 8.150 nan 0.000 0.418 16 T N -1.714 112.747 114.554 -0.154 0.000 2.804 16 T HA 0.908 5.261 4.350 0.006 0.000 0.290 16 T C -0.396 174.279 174.700 -0.041 0.000 1.099 16 T CA -0.199 61.701 62.100 -0.332 0.000 1.011 16 T CB 1.601 70.383 68.868 -0.142 0.000 1.291 16 T HN 2.180 nan 8.240 nan 0.000 0.523 17 A N 0.442 123.226 122.820 -0.060 0.000 2.475 17 A HA 0.714 5.038 4.320 0.006 0.000 0.301 17 A C 1.162 178.738 177.584 -0.013 0.000 1.059 17 A CA -0.132 51.786 52.037 -0.198 0.000 0.710 17 A CB 1.409 19.956 19.000 -0.755 0.000 1.288 17 A HN 1.441 nan 8.150 nan 0.000 0.408 18 S N 1.115 116.893 115.700 0.131 0.000 2.359 18 S HA -0.294 4.179 4.470 0.006 0.000 0.223 18 S C 1.673 176.405 174.600 0.220 0.000 1.039 18 S CA 2.198 60.569 58.200 0.286 0.000 1.042 18 S CB -0.854 62.598 63.200 0.421 0.000 0.915 18 S HN 1.030 nan 8.310 nan 0.000 0.439 19 Y N 2.558 122.923 120.300 0.108 0.000 2.421 19 Y HA 0.030 4.584 4.550 0.006 0.000 0.292 19 Y C 2.540 178.363 175.900 -0.129 0.000 1.136 19 Y CA 1.361 59.488 58.100 0.045 0.000 1.255 19 Y CB -0.392 38.157 38.460 0.148 0.000 0.991 19 Y HN 0.384 nan 8.280 nan 0.000 0.552 20 Q N -0.475 119.205 119.800 -0.201 0.000 2.245 20 Q HA -0.005 4.338 4.340 0.006 0.000 0.201 20 Q C 1.903 177.828 176.000 -0.124 0.000 0.955 20 Q CA 1.636 57.267 55.803 -0.286 0.000 0.870 20 Q CB 0.148 28.671 28.738 -0.360 0.000 0.945 20 Q HN 0.746 nan 8.270 nan 0.000 0.461 21 I N -4.045 116.483 120.570 -0.070 0.000 4.312 21 I HA 0.162 4.335 4.170 0.006 0.000 0.324 21 I C 1.409 177.591 176.117 0.107 0.000 1.298 21 I CA 0.084 61.392 61.300 0.014 0.000 1.231 21 I CB 0.245 38.209 38.000 -0.060 0.000 1.152 21 I HN -0.112 nan 8.210 nan 0.000 0.421 22 E N 2.447 122.711 120.200 0.107 0.000 2.076 22 E HA 0.206 4.560 4.350 0.006 0.000 0.190 22 E C 1.361 178.017 176.600 0.093 0.000 0.979 22 E CA 0.798 57.330 56.400 0.221 0.000 0.807 22 E CB -0.166 29.683 29.700 0.247 0.000 0.761 22 E HN 0.632 nan 8.360 nan 0.000 0.454 23 G N 0.761 109.521 108.800 -0.067 0.000 2.752 23 G HA2 -0.325 3.638 3.960 0.006 0.000 0.234 23 G HA3 -0.325 3.638 3.960 0.006 0.000 0.234 23 G C 0.095 174.895 174.900 -0.167 0.000 1.367 23 G CA -0.248 44.787 45.100 -0.108 0.000 0.879 23 G HN 0.246 nan 8.290 nan 0.000 0.563 24 S N -0.210 115.390 115.700 -0.167 0.000 3.550 24 S HA -0.159 4.315 4.470 0.006 0.000 0.372 24 S C -0.348 174.034 174.600 -0.362 0.000 0.966 24 S CA 1.324 59.351 58.200 -0.288 0.000 1.229 24 S CB -0.616 62.309 63.200 -0.458 0.000 0.917 24 S HN 0.982 nan 8.310 nan 0.000 0.496 25 P HA -0.023 nan 4.420 nan 0.000 0.222 25 P C 0.800 177.991 177.300 -0.181 0.000 1.147 25 P CA 0.902 63.938 63.100 -0.108 0.000 0.790 25 P CB 0.059 31.813 31.700 0.089 0.000 0.780 26 L N -1.627 119.468 121.223 -0.213 0.000 2.857 26 L HA 0.362 4.706 4.340 0.006 0.000 0.249 26 L C 1.021 177.792 176.870 -0.167 0.000 1.172 26 L CA -0.627 54.096 54.840 -0.194 0.000 0.980 26 L CB -0.036 41.901 42.059 -0.203 0.000 1.299 26 L HN -0.177 nan 8.230 nan 0.000 0.535 27 A N -0.093 122.581 122.820 -0.244 0.000 2.445 27 A HA 0.182 4.506 4.320 0.006 0.000 0.242 27 A C 0.495 178.014 177.584 -0.108 0.000 1.075 27 A CA -0.053 51.862 52.037 -0.203 0.000 0.777 27 A CB 0.045 18.811 19.000 -0.390 0.000 1.013 27 A HN 0.498 nan 8.150 nan 0.000 0.493 28 D N 0.566 120.957 120.400 -0.016 0.000 2.723 28 D HA -0.195 4.449 4.640 0.006 0.000 0.236 28 D C 1.003 177.321 176.300 0.030 0.000 1.138 28 D CA 2.395 56.418 54.000 0.038 0.000 0.676 28 D CB -1.441 39.426 40.800 0.111 0.000 1.069 28 D HN 1.927 nan 8.370 nan 0.000 0.430 29 G N -1.488 107.314 108.800 0.003 0.000 2.175 29 G HA2 -0.138 3.826 3.960 0.006 0.000 0.244 29 G HA3 -0.138 3.826 3.960 0.006 0.000 0.244 29 G C 0.558 175.463 174.900 0.008 0.000 0.982 29 G CA 0.591 45.698 45.100 0.011 0.000 0.641 29 G HN 1.274 nan 8.290 nan 0.000 0.527 30 A N 0.455 123.271 122.820 -0.008 0.000 2.531 30 A HA 0.601 4.925 4.320 0.006 0.000 0.236 30 A C 1.239 178.808 177.584 -0.024 0.000 1.062 30 A CA 1.183 53.220 52.037 -0.000 0.000 0.760 30 A CB 0.283 19.263 19.000 -0.033 0.000 0.995 30 A HN 1.816 nan 8.150 nan 0.000 0.501 31 G N 1.042 109.841 108.800 -0.002 0.000 2.507 31 G HA2 0.486 4.450 3.960 0.006 0.000 0.271 31 G HA3 0.486 4.450 3.960 0.006 0.000 0.271 31 G C 0.225 175.103 174.900 -0.036 0.000 1.189 31 G CA -0.871 44.216 45.100 -0.021 0.000 0.859 31 G HN 0.763 nan 8.290 nan 0.000 0.542 32 M N 0.926 120.494 119.600 -0.053 0.000 2.250 32 M HA 0.177 4.661 4.480 0.006 0.000 0.325 32 M C 1.002 177.342 176.300 0.067 0.000 1.084 32 M CA 0.095 55.351 55.300 -0.074 0.000 1.161 32 M CB 0.874 33.405 32.600 -0.115 0.000 1.481 32 M HN 0.642 nan 8.290 nan 0.000 0.449 33 S N 1.914 117.688 115.700 0.123 0.000 2.718 33 S HA 0.472 4.946 4.470 0.006 0.000 0.300 33 S C 0.812 175.542 174.600 0.217 0.000 1.117 33 S CA -0.996 57.314 58.200 0.183 0.000 1.002 33 S CB 0.795 64.126 63.200 0.217 0.000 1.092 33 S HN 0.776 nan 8.310 nan 0.000 0.542 34 I N -3.028 117.676 120.570 0.223 0.000 2.756 34 I HA 0.140 4.314 4.170 0.006 0.000 0.262 34 I C 1.494 177.625 176.117 0.024 0.000 1.225 34 I CA 0.601 62.003 61.300 0.170 0.000 1.472 34 I CB -0.337 37.716 38.000 0.089 0.000 1.094 34 I HN 0.623 nan 8.210 nan 0.000 0.454 35 W N 0.839 122.125 121.300 -0.023 0.000 2.576 35 W HA -0.009 4.655 4.660 0.006 0.000 0.270 35 W C 2.647 179.084 176.519 -0.136 0.000 1.255 35 W CA 1.237 58.484 57.345 -0.163 0.000 1.314 35 W CB -0.281 28.861 29.460 -0.531 0.000 1.101 35 W HN 0.253 nan 8.180 nan 0.000 0.595 36 H N 0.074 119.176 119.070 0.053 0.000 2.290 36 H HA -0.206 4.354 4.556 0.007 0.000 0.298 36 H C 2.391 177.843 175.328 0.206 0.000 1.087 36 H CA 3.154 59.348 56.048 0.245 0.000 1.291 36 H CB -0.378 29.484 29.762 0.165 0.000 1.369 36 H HN 0.004 nan 8.280 nan 0.000 0.492 37 T N -2.252 112.327 114.554 0.042 0.000 2.857 37 T HA -0.172 4.182 4.350 0.006 0.000 0.266 37 T C 2.020 176.719 174.700 -0.001 0.000 1.048 37 T CA 1.099 63.133 62.100 -0.110 0.000 1.139 37 T CB -0.855 67.802 68.868 -0.352 0.000 0.874 37 T HN 0.300 nan 8.240 nan 0.000 0.455 38 F N 3.327 123.198 119.950 -0.132 0.000 2.102 38 F HA -0.078 4.453 4.527 0.006 0.000 0.298 38 F C 2.706 178.459 175.800 -0.078 0.000 1.105 38 F CA 1.731 59.617 58.000 -0.191 0.000 1.239 38 F CB -0.494 38.204 39.000 -0.503 0.000 0.991 38 F HN 0.336 nan 8.300 nan 0.000 0.474 39 S N -1.665 114.107 115.700 0.121 0.000 2.461 39 S HA -0.151 4.323 4.470 0.006 0.000 0.228 39 S C 1.692 176.196 174.600 -0.159 0.000 1.005 39 S CA 0.865 59.113 58.200 0.081 0.000 0.942 39 S CB -0.932 62.483 63.200 0.358 0.000 0.776 39 S HN 0.529 nan 8.310 nan 0.000 0.514 40 H N 1.368 120.356 119.070 -0.137 0.000 2.543 40 H HA 0.223 4.782 4.556 0.006 0.000 0.269 40 H C -0.222 175.015 175.328 -0.152 0.000 1.005 40 H CA 0.526 56.469 56.048 -0.175 0.000 1.146 40 H CB -0.017 29.565 29.762 -0.300 0.000 1.353 40 H HN 0.375 nan 8.280 nan 0.000 0.595 41 T N 3.511 117.995 114.554 -0.117 0.000 2.744 41 T HA 0.219 4.573 4.350 0.006 0.000 0.291 41 T C -2.335 172.268 174.700 -0.162 0.000 0.957 41 T CA -1.450 60.564 62.100 -0.143 0.000 1.002 41 T CB 1.807 70.552 68.868 -0.205 0.000 0.919 41 T HN 0.072 nan 8.240 nan 0.000 0.468 42 P HA 0.284 nan 4.420 nan 0.000 0.268 42 P C 1.067 178.306 177.300 -0.102 0.000 1.204 42 P CA 0.641 63.691 63.100 -0.083 0.000 0.768 42 P CB 0.443 32.114 31.700 -0.049 0.000 0.842 43 G N 2.908 111.655 108.800 -0.089 0.000 2.194 43 G HA2 -0.260 3.704 3.960 0.006 0.000 0.236 43 G HA3 -0.260 3.704 3.960 0.006 0.000 0.236 43 G C 1.136 175.971 174.900 -0.110 0.000 0.987 43 G CA -0.040 45.014 45.100 -0.077 0.000 0.635 43 G HN 0.481 nan 8.290 nan 0.000 0.520 44 N N -0.289 118.280 118.700 -0.218 0.000 2.395 44 N HA 0.223 4.967 4.740 0.006 0.000 0.175 44 N C 0.517 175.968 175.510 -0.098 0.000 1.029 44 N CA 1.270 54.111 53.050 -0.349 0.000 0.897 44 N CB 0.534 38.376 38.487 -1.076 0.000 0.991 44 N HN 0.420 nan 8.380 nan 0.000 0.441 45 V N 1.219 121.127 119.914 -0.010 0.000 2.709 45 V HA 0.221 4.345 4.120 0.006 0.000 0.308 45 V C 0.062 176.203 176.094 0.078 0.000 1.062 45 V CA -1.188 61.192 62.300 0.132 0.000 0.901 45 V CB 2.763 34.745 31.823 0.265 0.000 1.003 45 V HN -0.079 nan 8.190 nan 0.000 0.425 46 K N 3.545 123.987 120.400 0.070 0.000 2.524 46 K HA 0.045 4.369 4.320 0.006 0.000 0.279 46 K C 0.640 177.270 176.600 0.049 0.000 0.993 46 K CA 0.435 56.749 56.287 0.045 0.000 1.030 46 K CB -0.014 32.505 32.500 0.031 0.000 0.891 46 K HN 0.773 nan 8.250 nan 0.000 0.488 47 N N 1.138 119.861 118.700 0.039 0.000 2.778 47 N HA -0.213 4.531 4.740 0.006 0.000 0.249 47 N C 0.610 176.146 175.510 0.043 0.000 1.069 47 N CA 1.325 54.400 53.050 0.041 0.000 0.831 47 N CB -1.321 37.198 38.487 0.053 0.000 1.142 47 N HN 1.040 nan 8.380 nan 0.000 0.573 48 G N -0.302 108.520 108.800 0.038 0.000 2.160 48 G HA2 -0.302 3.662 3.960 0.006 0.000 0.251 48 G HA3 -0.302 3.662 3.960 0.006 0.000 0.251 48 G C -0.276 174.649 174.900 0.043 0.000 1.008 48 G CA 0.484 45.596 45.100 0.019 0.000 0.724 48 G HN 0.503 nan 8.290 nan 0.000 0.514 49 D N 0.724 121.196 120.400 0.119 0.000 2.382 49 D HA 0.531 5.175 4.640 0.006 0.000 0.240 49 D C 1.156 177.586 176.300 0.217 0.000 1.146 49 D CA 1.347 55.476 54.000 0.216 0.000 0.897 49 D CB 1.192 42.166 40.800 0.290 0.000 1.197 49 D HN 0.617 nan 8.370 nan 0.000 0.432 50 T N -2.970 111.627 114.554 0.072 0.000 2.838 50 T HA 0.589 4.943 4.350 0.006 0.000 0.292 50 T C 0.813 175.179 174.700 -0.557 0.000 1.113 50 T CA -0.866 61.095 62.100 -0.232 0.000 1.008 50 T CB 1.442 70.088 68.868 -0.369 0.000 1.259 50 T HN 0.172 nan 8.240 nan 0.000 0.520 51 G N -0.300 108.049 108.800 -0.752 0.000 3.314 51 G HA2 0.182 4.146 3.960 0.006 0.000 0.238 51 G HA3 0.182 4.146 3.960 0.006 0.000 0.238 51 G C 0.486 175.134 174.900 -0.420 0.000 1.184 51 G CA -0.172 44.320 45.100 -1.013 0.000 0.806 51 G HN 0.723 nan 8.290 nan 0.000 0.536 52 D N 0.307 120.629 120.400 -0.130 0.000 2.123 52 D HA -0.114 4.530 4.640 0.006 0.000 0.196 52 D C 2.410 178.676 176.300 -0.057 0.000 0.992 52 D CA 1.093 55.096 54.000 0.007 0.000 0.833 52 D CB 0.281 41.136 40.800 0.092 0.000 0.954 52 D HN 0.294 nan 8.370 nan 0.000 0.455 53 V N -0.707 119.156 119.914 -0.085 0.000 2.996 53 V HA 0.382 4.506 4.120 0.006 0.000 0.235 53 V C 1.321 177.371 176.094 -0.072 0.000 1.205 53 V CA 0.585 62.842 62.300 -0.073 0.000 1.225 53 V CB -0.208 31.569 31.823 -0.076 0.000 0.995 53 V HN 0.319 nan 8.190 nan 0.000 0.484 54 A N 0.233 122.993 122.820 -0.101 0.000 5.382 54 A HA -0.373 3.950 4.320 0.006 0.000 0.307 54 A C 1.387 179.011 177.584 0.066 0.000 1.937 54 A CA 1.806 53.851 52.037 0.013 0.000 0.715 54 A CB -2.038 16.961 19.000 -0.002 0.000 1.293 54 A HN 0.674 nan 8.150 nan 0.000 0.374 55 C N -0.068 119.325 119.300 0.154 0.000 2.754 55 C HA 0.468 4.932 4.460 0.006 0.000 0.276 55 C C 1.032 176.105 174.990 0.138 0.000 1.264 55 C CA 1.024 60.146 59.018 0.174 0.000 1.700 55 C CB -1.096 26.737 27.740 0.155 0.000 1.885 55 C HN 1.083 nan 8.230 nan 0.000 0.607 56 D N 0.145 120.618 120.400 0.121 0.000 2.837 56 D HA -0.266 4.378 4.640 0.006 0.000 0.230 56 D C 0.669 177.088 176.300 0.199 0.000 1.152 56 D CA 1.074 55.150 54.000 0.126 0.000 0.736 56 D CB -1.547 39.299 40.800 0.076 0.000 1.084 56 D HN 0.751 nan 8.370 nan 0.000 0.429 57 H N -1.483 117.685 119.070 0.163 0.000 2.491 57 H HA -0.098 4.462 4.556 0.007 0.000 0.290 57 H C 1.706 177.281 175.328 0.411 0.000 1.050 57 H CA 1.885 58.077 56.048 0.240 0.000 1.309 57 H CB -0.167 29.733 29.762 0.231 0.000 1.392 57 H HN 0.437 nan 8.280 nan 0.000 0.554 58 Y N 0.707 121.125 120.300 0.197 0.000 2.193 58 Y HA -0.244 4.310 4.550 0.007 0.000 0.285 58 Y C 1.624 177.666 175.900 0.237 0.000 1.166 58 Y CA 1.995 60.118 58.100 0.039 0.000 1.181 58 Y CB -0.093 38.253 38.460 -0.191 0.000 0.976 58 Y HN 0.365 nan 8.280 nan 0.000 0.520 59 N N -0.861 117.964 118.700 0.207 0.000 2.368 59 N HA 0.064 4.807 4.740 0.006 0.000 0.178 59 N C 1.055 176.532 175.510 -0.055 0.000 1.076 59 N CA 0.482 53.592 53.050 0.099 0.000 0.889 59 N CB 0.110 38.642 38.487 0.074 0.000 1.040 59 N HN 0.376 nan 8.380 nan 0.000 0.463 60 R N 0.637 121.095 120.500 -0.071 0.000 2.432 60 R HA 0.125 4.468 4.340 0.006 0.000 0.260 60 R C 1.606 177.695 176.300 -0.351 0.000 0.935 60 R CA -0.283 55.690 56.100 -0.212 0.000 1.080 60 R CB 0.005 30.265 30.300 -0.067 0.000 1.155 60 R HN 0.334 nan 8.270 nan 0.000 0.531 61 W N 1.680 122.726 121.300 -0.424 0.000 2.308 61 W HA -0.242 4.421 4.660 0.005 0.000 0.301 61 W C 1.160 177.502 176.519 -0.294 0.000 1.220 61 W CA 0.952 57.905 57.345 -0.653 0.000 1.240 61 W CB -0.681 28.328 29.460 -0.751 0.000 1.142 61 W HN 0.004 nan 8.180 nan 0.000 0.521 62 K N 1.256 120.924 120.400 -1.219 0.000 2.057 62 K HA -0.248 4.076 4.320 0.006 0.000 0.207 62 K C 2.331 178.674 176.600 -0.429 0.000 1.049 62 K CA 2.001 57.732 56.287 -0.925 0.000 0.931 62 K CB -0.420 31.331 32.500 -1.249 0.000 0.714 62 K HN 0.223 nan 8.250 nan 0.000 0.440 63 E N 0.427 120.395 120.200 -0.387 0.000 2.051 63 E HA -0.224 4.130 4.350 0.006 0.000 0.192 63 E C 1.243 177.753 176.600 -0.150 0.000 0.991 63 E CA 1.670 57.936 56.400 -0.224 0.000 0.799 63 E CB 0.019 29.609 29.700 -0.183 0.000 0.748 63 E HN 0.303 nan 8.360 nan 0.000 0.449 64 D N 0.578 120.911 120.400 -0.112 0.000 2.117 64 D HA -0.144 4.500 4.640 0.006 0.000 0.197 64 D C 2.084 178.312 176.300 -0.121 0.000 0.987 64 D CA 0.989 54.955 54.000 -0.056 0.000 0.829 64 D CB -0.185 40.682 40.800 0.112 0.000 0.961 64 D HN 0.347 nan 8.370 nan 0.000 0.460 65 I N 0.981 121.478 120.570 -0.120 0.000 2.315 65 I HA -0.201 3.973 4.170 0.006 0.000 0.248 65 I C 2.151 178.199 176.117 -0.115 0.000 1.117 65 I CA 0.965 62.176 61.300 -0.149 0.000 1.404 65 I CB -0.182 37.775 38.000 -0.071 0.000 1.071 65 I HN -0.045 nan 8.210 nan 0.000 0.419 66 E N 0.884 121.017 120.200 -0.111 0.000 2.153 66 E HA -0.187 4.166 4.350 0.006 0.000 0.194 66 E C 2.232 178.787 176.600 -0.075 0.000 0.988 66 E CA 1.100 57.447 56.400 -0.089 0.000 0.811 66 E CB -0.014 29.625 29.700 -0.102 0.000 0.746 66 E HN 0.522 nan 8.360 nan 0.000 0.466 67 I N 0.796 121.315 120.570 -0.085 0.000 2.202 67 I HA -0.258 3.916 4.170 0.006 0.000 0.242 67 I C 2.283 178.361 176.117 -0.065 0.000 1.091 67 I CA 0.910 62.168 61.300 -0.071 0.000 1.368 67 I CB -0.287 37.666 38.000 -0.078 0.000 1.058 67 I HN 0.098 nan 8.210 nan 0.000 0.410 68 I N 0.841 121.356 120.570 -0.091 0.000 2.118 68 I HA -0.364 3.809 4.170 0.006 0.000 0.241 68 I C 2.675 178.770 176.117 -0.037 0.000 1.070 68 I CA 1.879 63.138 61.300 -0.069 0.000 1.327 68 I CB -0.602 37.324 38.000 -0.125 0.000 1.034 68 I HN 0.354 nan 8.210 nan 0.000 0.405 69 E N 1.373 121.547 120.200 -0.043 0.000 2.058 69 E HA -0.317 4.037 4.350 0.006 0.000 0.194 69 E C 2.417 179.004 176.600 -0.021 0.000 0.997 69 E CA 2.215 58.599 56.400 -0.025 0.000 0.801 69 E CB -0.006 29.678 29.700 -0.028 0.000 0.746 69 E HN 0.253 nan 8.360 nan 0.000 0.450 70 K N 0.160 120.546 120.400 -0.023 0.000 2.103 70 K HA -0.130 4.194 4.320 0.006 0.000 0.207 70 K C 1.966 178.566 176.600 -0.001 0.000 1.048 70 K CA 1.335 57.617 56.287 -0.009 0.000 0.930 70 K CB -0.610 31.887 32.500 -0.005 0.000 0.716 70 K HN 0.236 nan 8.250 nan 0.000 0.444 71 L N 0.239 121.456 121.223 -0.009 0.000 2.554 71 L HA 0.358 4.702 4.340 0.006 0.000 0.226 71 L C 1.932 178.772 176.870 -0.050 0.000 1.137 71 L CA 1.406 56.239 54.840 -0.012 0.000 0.863 71 L CB -0.484 41.573 42.059 -0.004 0.000 0.985 71 L HN 0.653 nan 8.230 nan 0.000 0.451 72 G N -0.920 107.855 108.800 -0.041 0.000 2.148 72 G HA2 -0.256 3.707 3.960 0.006 0.000 0.254 72 G HA3 -0.256 3.707 3.960 0.006 0.000 0.254 72 G C 0.401 175.266 174.900 -0.058 0.000 0.981 72 G CA 0.212 45.280 45.100 -0.053 0.000 0.670 72 G HN 0.138 nan 8.290 nan 0.000 0.528 73 V N 0.973 120.865 119.914 -0.036 0.000 2.715 73 V HA 0.340 4.464 4.120 0.006 0.000 0.299 73 V C 1.524 177.643 176.094 0.041 0.000 1.054 73 V CA 1.202 63.500 62.300 -0.003 0.000 1.077 73 V CB 1.483 33.350 31.823 0.074 0.000 0.972 73 V HN 0.610 nan 8.190 nan 0.000 0.484 74 K N 2.990 123.427 120.400 0.061 0.000 2.374 74 K HA 0.612 4.936 4.320 0.006 0.000 0.202 74 K C 0.210 176.864 176.600 0.089 0.000 1.040 74 K CA 0.124 56.454 56.287 0.070 0.000 1.085 74 K CB 0.939 33.482 32.500 0.072 0.000 0.873 74 K HN 0.588 nan 8.250 nan 0.000 0.539 75 A N 1.202 124.066 122.820 0.072 0.000 2.414 75 A HA 0.544 4.868 4.320 0.006 0.000 0.306 75 A C -2.160 175.628 177.584 0.339 0.000 1.054 75 A CA -0.671 51.457 52.037 0.152 0.000 0.724 75 A CB 1.109 20.059 19.000 -0.083 0.000 1.267 75 A HN 0.286 nan 8.150 nan 0.000 0.418 76 Y N 1.963 122.450 120.300 0.311 0.000 2.332 76 Y HA 0.546 5.100 4.550 0.006 0.000 0.326 76 Y C -0.023 176.143 175.900 0.443 0.000 0.978 76 Y CA -0.976 57.324 58.100 0.333 0.000 1.205 76 Y CB 1.158 39.751 38.460 0.222 0.000 1.131 76 Y HN 0.745 nan 8.280 nan 0.000 0.462 77 R N 7.490 128.059 120.500 0.115 0.000 2.202 77 R HA 0.484 4.827 4.340 0.006 0.000 0.334 77 R C -1.662 174.391 176.300 -0.413 0.000 1.036 77 R CA -0.269 55.703 56.100 -0.214 0.000 0.878 77 R CB 0.131 30.158 30.300 -0.455 0.000 1.067 77 R HN 0.564 nan 8.270 nan 0.000 0.457 78 F N 1.006 120.578 119.950 -0.631 0.000 2.629 78 F HA 0.619 5.150 4.527 0.006 0.000 0.316 78 F C -0.836 174.830 175.800 -0.222 0.000 1.081 78 F CA -1.201 56.489 58.000 -0.517 0.000 0.954 78 F CB 1.328 39.909 39.000 -0.699 0.000 1.337 78 F HN 0.375 nan 8.300 nan 0.000 0.474 79 S N 1.666 117.339 115.700 -0.046 0.000 2.638 79 S HA 0.783 5.257 4.470 0.006 0.000 0.298 79 S C -0.883 173.738 174.600 0.035 0.000 1.111 79 S CA -0.746 57.418 58.200 -0.061 0.000 1.027 79 S CB 1.325 64.576 63.200 0.085 0.000 1.064 79 S HN 0.722 nan 8.310 nan 0.000 0.525 80 I N 2.196 122.737 120.570 -0.049 0.000 2.377 80 I HA 0.280 4.453 4.170 0.006 0.000 0.293 80 I C 0.361 176.628 176.117 0.250 0.000 0.987 80 I CA -0.555 60.645 61.300 -0.168 0.000 1.185 80 I CB 1.952 39.759 38.000 -0.321 0.000 1.341 80 I HN 0.764 nan 8.210 nan 0.000 0.455 81 S N 6.459 122.405 115.700 0.410 0.000 2.414 81 S HA -0.009 4.465 4.470 0.006 0.000 0.290 81 S C 0.856 175.753 174.600 0.494 0.000 1.160 81 S CA -0.360 58.135 58.200 0.492 0.000 1.069 81 S CB 0.145 63.653 63.200 0.513 0.000 1.012 81 S HN 0.691 nan 8.310 nan 0.000 0.510 82 W N 7.470 128.882 121.300 0.186 0.000 2.318 82 W HA -0.029 4.635 4.660 0.006 0.000 0.313 82 W C -1.437 175.043 176.519 -0.065 0.000 1.221 82 W CA 1.232 58.452 57.345 -0.209 0.000 1.266 82 W CB -1.645 27.535 29.460 -0.466 0.000 1.150 82 W HN 0.624 nan 8.180 nan 0.000 0.496 83 P HA -0.075 nan 4.420 nan 0.000 0.237 83 P C 1.405 178.815 177.300 0.183 0.000 1.178 83 P CA 1.281 64.462 63.100 0.135 0.000 0.766 83 P CB -0.257 31.481 31.700 0.063 0.000 0.876 84 R N -0.582 120.084 120.500 0.277 0.000 2.115 84 R HA 0.019 4.363 4.340 0.006 0.000 0.226 84 R C 2.005 178.496 176.300 0.318 0.000 1.100 84 R CA 0.872 57.144 56.100 0.287 0.000 0.980 84 R CB -0.296 30.248 30.300 0.407 0.000 0.875 84 R HN 0.199 nan 8.270 nan 0.000 0.445 85 I N 0.275 121.069 120.570 0.373 0.000 2.429 85 I HA -0.028 4.146 4.170 0.006 0.000 0.247 85 I C 0.868 177.141 176.117 0.260 0.000 1.099 85 I CA 1.017 62.529 61.300 0.354 0.000 1.422 85 I CB -0.274 37.990 38.000 0.441 0.000 1.112 85 I HN 0.024 nan 8.210 nan 0.000 0.430 86 L N 1.475 122.861 121.223 0.272 0.000 2.417 86 L HA 0.276 4.619 4.340 0.006 0.000 0.259 86 L C -1.784 175.148 176.870 0.103 0.000 1.023 86 L CA -1.174 53.783 54.840 0.196 0.000 0.901 86 L CB 1.849 44.069 42.059 0.270 0.000 1.227 86 L HN -0.148 nan 8.230 nan 0.000 0.454 87 P HA -0.159 nan 4.420 nan 0.000 0.218 87 P C 0.650 177.922 177.300 -0.047 0.000 1.148 87 P CA 1.224 64.334 63.100 0.016 0.000 0.822 87 P CB 0.307 32.019 31.700 0.019 0.000 0.784 88 E N -1.963 118.198 120.200 -0.065 0.000 2.476 88 E HA 0.207 4.561 4.350 0.006 0.000 0.196 88 E C 1.479 177.935 176.600 -0.240 0.000 1.029 88 E CA 0.634 56.951 56.400 -0.138 0.000 0.896 88 E CB 0.014 29.644 29.700 -0.116 0.000 1.012 88 E HN 0.206 nan 8.360 nan 0.000 0.475 89 G N 1.841 110.507 108.800 -0.225 0.000 2.454 89 G HA2 -0.315 3.649 3.960 0.006 0.000 0.225 89 G HA3 -0.315 3.649 3.960 0.006 0.000 0.225 89 G C 0.764 175.663 174.900 -0.001 0.000 1.138 89 G CA 0.646 45.542 45.100 -0.339 0.000 0.667 89 G HN 0.475 nan 8.290 nan 0.000 0.512 90 T N -2.673 111.824 114.554 -0.095 0.000 2.831 90 T HA 0.863 5.216 4.350 0.006 0.000 0.287 90 T C 1.281 175.982 174.700 0.000 0.000 1.070 90 T CA 0.821 62.925 62.100 0.007 0.000 1.010 90 T CB 1.840 70.674 68.868 -0.056 0.000 1.264 90 T HN 2.351 nan 8.240 nan 0.000 0.532 91 G N 0.375 109.191 108.800 0.027 0.000 2.520 91 G HA2 0.251 4.215 3.960 0.006 0.000 0.248 91 G HA3 0.251 4.215 3.960 0.006 0.000 0.248 91 G C 0.245 175.164 174.900 0.032 0.000 1.161 91 G CA 0.677 45.788 45.100 0.018 0.000 0.946 91 G HN 1.576 nan 8.290 nan 0.000 0.565 92 R N -0.255 120.259 120.500 0.024 0.000 2.449 92 R HA 0.593 4.937 4.340 0.006 0.000 0.296 92 R C 0.570 176.901 176.300 0.052 0.000 1.047 92 R CA 0.571 56.690 56.100 0.032 0.000 1.018 92 R CB 0.104 30.419 30.300 0.024 0.000 0.962 92 R HN 1.655 nan 8.270 nan 0.000 0.428 93 V N 2.965 122.914 119.914 0.057 0.000 2.583 93 V HA 0.122 4.246 4.120 0.006 0.000 0.287 93 V C 0.439 176.584 176.094 0.085 0.000 1.051 93 V CA -0.681 61.666 62.300 0.079 0.000 1.010 93 V CB 1.517 33.376 31.823 0.060 0.000 0.988 93 V HN 0.972 nan 8.190 nan 0.000 0.478 94 N N 3.265 122.034 118.700 0.115 0.000 2.415 94 N HA 0.099 4.842 4.740 0.006 0.000 0.246 94 N C 0.815 176.405 175.510 0.133 0.000 1.078 94 N CA -0.080 53.041 53.050 0.117 0.000 0.942 94 N CB 1.269 39.837 38.487 0.136 0.000 1.140 94 N HN 0.674 nan 8.380 nan 0.000 0.501 95 Q N 3.680 123.543 119.800 0.105 0.000 2.135 95 Q HA -0.126 4.218 4.340 0.006 0.000 0.204 95 Q C 0.940 177.023 176.000 0.138 0.000 0.981 95 Q CA 1.886 57.754 55.803 0.110 0.000 0.856 95 Q CB 0.118 28.904 28.738 0.081 0.000 0.902 95 Q HN 0.596 nan 8.270 nan 0.000 0.425 96 K N -1.197 119.282 120.400 0.132 0.000 2.288 96 K HA -0.006 4.318 4.320 0.006 0.000 0.201 96 K C 1.841 178.562 176.600 0.202 0.000 1.048 96 K CA 0.784 57.157 56.287 0.142 0.000 0.956 96 K CB -0.219 32.353 32.500 0.120 0.000 0.746 96 K HN 0.401 nan 8.250 nan 0.000 0.461 97 G N 1.276 110.222 108.800 0.243 0.000 2.394 97 G HA2 -0.198 3.766 3.960 0.006 0.000 0.214 97 G HA3 -0.198 3.766 3.960 0.006 0.000 0.214 97 G C 1.432 176.623 174.900 0.484 0.000 1.176 97 G CA 0.368 45.686 45.100 0.363 0.000 0.786 97 G HN 0.075 nan 8.290 nan 0.000 0.533 98 L N 0.643 122.117 121.223 0.419 0.000 1.989 98 L HA -0.118 4.226 4.340 0.006 0.000 0.211 98 L C 2.627 179.734 176.870 0.395 0.000 1.071 98 L CA 1.457 56.593 54.840 0.494 0.000 0.749 98 L CB -0.543 41.678 42.059 0.270 0.000 0.890 98 L HN 0.101 nan 8.230 nan 0.000 0.431 99 D N -0.120 120.420 120.400 0.234 0.000 2.116 99 D HA -0.255 4.389 4.640 0.006 0.000 0.193 99 D C 1.887 178.193 176.300 0.010 0.000 0.998 99 D CA 1.405 55.477 54.000 0.120 0.000 0.836 99 D CB -0.412 40.440 40.800 0.086 0.000 0.951 99 D HN 0.205 nan 8.370 nan 0.000 0.449 100 F N 0.747 120.600 119.950 -0.162 0.000 2.065 100 F HA -0.294 4.237 4.527 0.005 0.000 0.298 100 F C 2.115 177.586 175.800 -0.548 0.000 1.112 100 F CA 1.493 59.214 58.000 -0.464 0.000 1.212 100 F CB -0.725 37.972 39.000 -0.504 0.000 0.975 100 F HN -0.023 nan 8.300 nan 0.000 0.476 101 Y N 0.087 120.245 120.300 -0.237 0.000 2.395 101 Y HA -0.095 4.458 4.550 0.006 0.000 0.293 101 Y C 2.413 178.004 175.900 -0.515 0.000 1.123 101 Y CA 1.093 58.904 58.100 -0.482 0.000 1.227 101 Y CB -1.062 37.222 38.460 -0.293 0.000 1.012 101 Y HN 0.095 nan 8.280 nan 0.000 0.552 102 N N 0.356 118.976 118.700 -0.133 0.000 2.104 102 N HA -0.156 4.588 4.740 0.006 0.000 0.190 102 N C 1.880 177.272 175.510 -0.197 0.000 1.024 102 N CA 1.183 54.197 53.050 -0.059 0.000 0.853 102 N CB -0.236 38.332 38.487 0.136 0.000 1.008 102 N HN 0.353 nan 8.380 nan 0.000 0.424 103 R N 0.365 120.641 120.500 -0.372 0.000 2.075 103 R HA 0.041 4.385 4.340 0.006 0.000 0.232 103 R C 2.316 178.270 176.300 -0.577 0.000 1.126 103 R CA 0.760 56.568 56.100 -0.487 0.000 0.963 103 R CB -0.267 29.563 30.300 -0.783 0.000 0.858 103 R HN 0.237 nan 8.270 nan 0.000 0.435 104 I N 0.598 120.688 120.570 -0.800 0.000 2.127 104 I HA -0.332 3.842 4.170 0.006 0.000 0.241 104 I C 2.227 178.176 176.117 -0.280 0.000 1.075 104 I CA 1.533 62.494 61.300 -0.566 0.000 1.334 104 I CB -0.244 37.323 38.000 -0.722 0.000 1.040 104 I HN 0.145 nan 8.210 nan 0.000 0.405 105 I N 0.397 120.826 120.570 -0.235 0.000 2.179 105 I HA -0.298 3.875 4.170 0.006 0.000 0.242 105 I C 2.103 178.203 176.117 -0.028 0.000 1.088 105 I CA 1.368 62.619 61.300 -0.082 0.000 1.357 105 I CB -0.491 37.465 38.000 -0.073 0.000 1.051 105 I HN 0.221 nan 8.210 nan 0.000 0.409 106 D N 0.456 120.832 120.400 -0.040 0.000 2.097 106 D HA -0.149 4.495 4.640 0.006 0.000 0.195 106 D C 2.254 178.566 176.300 0.021 0.000 0.989 106 D CA 1.700 55.703 54.000 0.005 0.000 0.827 106 D CB -0.436 40.366 40.800 0.004 0.000 0.966 106 D HN 0.267 nan 8.370 nan 0.000 0.456 107 T N 1.162 115.729 114.554 0.022 0.000 2.746 107 T HA -0.078 4.276 4.350 0.006 0.000 0.267 107 T C 2.267 176.996 174.700 0.049 0.000 1.039 107 T CA 0.531 62.672 62.100 0.069 0.000 1.142 107 T CB -0.345 68.634 68.868 0.184 0.000 0.866 107 T HN 0.104 nan 8.240 nan 0.000 0.444 108 L N 0.366 121.610 121.223 0.035 0.000 2.013 108 L HA -0.111 4.232 4.340 0.006 0.000 0.212 108 L C 2.526 179.433 176.870 0.062 0.000 1.073 108 L CA 1.304 56.176 54.840 0.054 0.000 0.753 108 L CB -0.595 41.515 42.059 0.086 0.000 0.890 108 L HN 0.253 nan 8.230 nan 0.000 0.432 109 L N -0.312 120.945 121.223 0.057 0.000 2.056 109 L HA -0.194 4.149 4.340 0.006 0.000 0.207 109 L C 2.735 179.635 176.870 0.049 0.000 1.078 109 L CA 1.461 56.336 54.840 0.059 0.000 0.749 109 L CB -0.625 41.469 42.059 0.058 0.000 0.901 109 L HN 0.436 nan 8.230 nan 0.000 0.433 110 E N 0.725 120.950 120.200 0.042 0.000 2.333 110 E HA -0.236 4.118 4.350 0.006 0.000 0.198 110 E C 1.332 177.950 176.600 0.031 0.000 1.007 110 E CA 1.100 57.521 56.400 0.036 0.000 0.845 110 E CB -0.076 29.644 29.700 0.033 0.000 0.766 110 E HN 0.482 nan 8.360 nan 0.000 0.507 111 K N -0.062 120.357 120.400 0.032 0.000 2.358 111 K HA 0.171 4.494 4.320 0.006 0.000 0.197 111 K C 0.624 177.243 176.600 0.032 0.000 1.025 111 K CA 0.353 56.655 56.287 0.024 0.000 1.104 111 K CB 0.968 33.477 32.500 0.015 0.000 0.855 111 K HN 0.267 nan 8.250 nan 0.000 0.531 112 G N 2.241 111.067 108.800 0.044 0.000 2.198 112 G HA2 -0.253 3.711 3.960 0.006 0.000 0.257 112 G HA3 -0.253 3.711 3.960 0.006 0.000 0.257 112 G C -0.128 174.812 174.900 0.066 0.000 1.042 112 G CA -0.124 45.007 45.100 0.052 0.000 0.791 112 G HN 0.247 nan 8.290 nan 0.000 0.502 113 I N 0.765 121.384 120.570 0.081 0.000 2.404 113 I HA 0.353 4.527 4.170 0.006 0.000 0.293 113 I C 0.487 176.696 176.117 0.153 0.000 0.992 113 I CA -0.722 60.645 61.300 0.112 0.000 1.149 113 I CB 1.956 40.023 38.000 0.112 0.000 1.315 113 I HN 0.021 nan 8.210 nan 0.000 0.446 114 T N 7.675 122.341 114.554 0.185 0.000 2.729 114 T HA 0.255 4.609 4.350 0.006 0.000 0.296 114 T C -2.393 172.497 174.700 0.317 0.000 0.928 114 T CA -1.096 61.136 62.100 0.221 0.000 1.045 114 T CB 0.442 69.457 68.868 0.245 0.000 0.902 114 T HN 0.324 nan 8.240 nan 0.000 0.500 115 P HA 0.344 nan 4.420 nan 0.000 0.280 115 P C -1.038 176.333 177.300 0.118 0.000 1.244 115 P CA -0.499 62.766 63.100 0.274 0.000 0.784 115 P CB 0.468 32.296 31.700 0.213 0.000 0.913 116 F N 2.180 122.034 119.950 -0.161 0.000 2.445 116 F HA 0.239 4.770 4.527 0.006 0.000 0.348 116 F C -0.063 175.362 175.800 -0.623 0.000 1.125 116 F CA -0.769 57.013 58.000 -0.364 0.000 0.983 116 F CB 1.645 40.429 39.000 -0.359 0.000 1.198 116 F HN -0.019 nan 8.300 nan 0.000 0.436 117 V N 3.440 122.915 119.914 -0.732 0.000 2.370 117 V HA 0.288 4.412 4.120 0.006 0.000 0.279 117 V C 0.074 175.896 176.094 -0.452 0.000 1.029 117 V CA -0.582 61.167 62.300 -0.917 0.000 0.870 117 V CB 1.450 32.516 31.823 -1.260 0.000 0.984 117 V HN 0.687 nan 8.190 nan 0.000 0.451 118 T N 6.894 121.243 114.554 -0.342 0.000 2.727 118 T HA 0.344 4.697 4.350 0.006 0.000 0.295 118 T C 1.429 176.142 174.700 0.021 0.000 0.915 118 T CA -0.063 61.993 62.100 -0.074 0.000 1.066 118 T CB 0.639 69.517 68.868 0.016 0.000 0.891 118 T HN 0.427 nan 8.240 nan 0.000 0.516 119 I N 1.852 122.514 120.570 0.153 0.000 2.252 119 I HA -0.072 4.102 4.170 0.006 0.000 0.245 119 I C 0.425 176.835 176.117 0.488 0.000 1.102 119 I CA 1.215 62.630 61.300 0.191 0.000 1.385 119 I CB 0.081 38.125 38.000 0.074 0.000 1.064 119 I HN 0.550 nan 8.210 nan 0.000 0.414 120 Y N -0.113 120.434 120.300 0.412 0.000 2.327 120 Y HA 0.341 4.894 4.550 0.006 0.000 0.325 120 Y C -0.369 175.765 175.900 0.390 0.000 0.999 120 Y CA -0.995 57.435 58.100 0.549 0.000 1.195 120 Y CB 0.638 39.534 38.460 0.726 0.000 1.132 120 Y HN 0.017 nan 8.280 nan 0.000 0.455 121 H N 6.113 125.073 119.070 -0.183 0.000 2.534 121 H HA 0.219 4.779 4.556 0.006 0.000 0.250 121 H C -0.807 174.289 175.328 -0.387 0.000 1.256 121 H CA -0.047 55.785 56.048 -0.360 0.000 1.000 121 H CB 0.065 29.685 29.762 -0.237 0.000 1.801 121 H HN 0.830 nan 8.280 nan 0.000 0.569 122 W N -0.402 120.386 121.300 -0.854 0.000 0.880 122 W HA -0.206 4.457 4.660 0.006 0.000 0.231 122 W C -0.305 176.233 176.519 0.033 0.000 0.964 122 W CA 0.588 57.666 57.345 -0.446 0.000 0.361 122 W CB -1.941 27.312 29.460 -0.345 0.000 1.967 122 W HN 0.552 nan 8.180 nan 0.000 1.083 123 D N 1.555 122.117 120.400 0.269 0.000 2.767 123 D HA 0.392 5.036 4.640 0.006 0.000 0.241 123 D C 0.309 176.883 176.300 0.457 0.000 1.187 123 D CA -0.331 53.925 54.000 0.426 0.000 0.999 123 D CB -0.351 40.692 40.800 0.406 0.000 1.042 123 D HN 0.103 nan 8.370 nan 0.000 0.510 124 L N 1.304 122.857 121.223 0.550 0.000 2.525 124 L HA 0.191 4.535 4.340 0.006 0.000 0.278 124 L C -2.311 174.553 176.870 -0.010 0.000 1.218 124 L CA -1.073 53.956 54.840 0.315 0.000 0.878 124 L CB 0.149 42.370 42.059 0.271 0.000 1.127 124 L HN 0.006 nan 8.230 nan 0.000 0.492 125 P HA -0.090 nan 4.420 nan 0.000 0.262 125 P C 0.157 177.350 177.300 -0.178 0.000 1.182 125 P CA 0.292 63.210 63.100 -0.305 0.000 0.761 125 P CB 0.196 31.530 31.700 -0.610 0.000 0.795 126 F N 4.837 124.689 119.950 -0.163 0.000 2.202 126 F HA -0.217 4.313 4.527 0.006 0.000 0.301 126 F C 2.097 177.792 175.800 -0.175 0.000 1.082 126 F CA 1.917 59.843 58.000 -0.122 0.000 1.313 126 F CB -0.743 38.224 39.000 -0.056 0.000 1.024 126 F HN 0.364 nan 8.300 nan 0.000 0.495 127 A N 0.278 122.969 122.820 -0.216 0.000 1.978 127 A HA -0.155 4.169 4.320 0.006 0.000 0.220 127 A C 2.311 179.612 177.584 -0.473 0.000 1.170 127 A CA 1.808 53.646 52.037 -0.332 0.000 0.636 127 A CB -1.037 17.805 19.000 -0.264 0.000 0.810 127 A HN 0.493 nan 8.150 nan 0.000 0.448 128 L N -1.499 119.402 121.223 -0.535 0.000 2.179 128 L HA -0.122 4.222 4.340 0.006 0.000 0.208 128 L C 2.735 179.362 176.870 -0.404 0.000 1.096 128 L CA 1.318 55.773 54.840 -0.641 0.000 0.779 128 L CB -0.353 41.252 42.059 -0.757 0.000 0.922 128 L HN 0.451 nan 8.230 nan 0.000 0.443 129 Q N 0.827 120.397 119.800 -0.385 0.000 2.167 129 Q HA -0.134 4.210 4.340 0.006 0.000 0.202 129 Q C 2.118 177.918 176.000 -0.333 0.000 0.970 129 Q CA 1.454 57.083 55.803 -0.291 0.000 0.855 129 Q CB -0.250 28.334 28.738 -0.257 0.000 0.911 129 Q HN 0.457 nan 8.270 nan 0.000 0.438 130 L N -0.024 120.895 121.223 -0.507 0.000 2.261 130 L HA -0.145 4.199 4.340 0.006 0.000 0.216 130 L C 1.577 178.319 176.870 -0.213 0.000 1.114 130 L CA 1.226 55.832 54.840 -0.391 0.000 0.777 130 L CB -0.269 41.529 42.059 -0.436 0.000 0.910 130 L HN 0.117 nan 8.230 nan 0.000 0.440 131 K N -0.299 119.987 120.400 -0.189 0.000 2.437 131 K HA 0.233 4.556 4.320 0.006 0.000 0.205 131 K C 1.055 177.703 176.600 0.079 0.000 1.026 131 K CA 0.537 56.798 56.287 -0.042 0.000 1.153 131 K CB 0.785 33.249 32.500 -0.060 0.000 0.863 131 K HN 0.340 nan 8.250 nan 0.000 0.502 132 G N 0.673 109.478 108.800 0.009 0.000 2.213 132 G HA2 -0.261 3.703 3.960 0.006 0.000 0.226 132 G HA3 -0.261 3.703 3.960 0.006 0.000 0.226 132 G C 0.673 175.604 174.900 0.052 0.000 0.992 132 G CA 0.008 45.132 45.100 0.040 0.000 0.632 132 G HN 0.575 nan 8.290 nan 0.000 0.511 133 G N -0.194 108.636 108.800 0.050 0.000 2.634 133 G HA2 -0.363 3.601 3.960 0.006 0.000 0.309 133 G HA3 -0.363 3.601 3.960 0.006 0.000 0.309 133 G C 0.942 175.767 174.900 -0.124 0.000 1.265 133 G CA 1.234 46.297 45.100 -0.063 0.000 0.998 133 G HN 1.094 nan 8.290 nan 0.000 0.551 134 W N 1.310 122.634 121.300 0.039 0.000 2.611 134 W HA 0.332 4.996 4.660 0.006 0.000 0.251 134 W C 2.855 179.286 176.519 -0.147 0.000 1.265 134 W CA 1.048 58.337 57.345 -0.093 0.000 1.295 134 W CB -0.187 29.162 29.460 -0.185 0.000 1.129 134 W HN 0.705 nan 8.180 nan 0.000 0.630 135 A N -0.175 122.679 122.820 0.057 0.000 2.119 135 A HA -0.067 4.257 4.320 0.006 0.000 0.216 135 A C 1.038 178.624 177.584 0.003 0.000 1.152 135 A CA 0.534 52.579 52.037 0.015 0.000 0.708 135 A CB -0.407 18.612 19.000 0.032 0.000 0.805 135 A HN 0.090 nan 8.150 nan 0.000 0.460 136 N N 0.193 118.869 118.700 -0.040 0.000 2.422 136 N HA 0.186 4.930 4.740 0.006 0.000 0.266 136 N C 0.709 176.090 175.510 -0.214 0.000 1.007 136 N CA -0.296 52.687 53.050 -0.113 0.000 0.941 136 N CB 0.686 39.107 38.487 -0.110 0.000 1.115 136 N HN 0.245 nan 8.380 nan 0.000 0.492 137 R N 2.071 122.487 120.500 -0.140 0.000 2.211 137 R HA -0.118 4.226 4.340 0.006 0.000 0.240 137 R C 0.772 176.893 176.300 -0.298 0.000 1.144 137 R CA 1.315 57.334 56.100 -0.136 0.000 0.992 137 R CB 0.199 30.466 30.300 -0.055 0.000 0.869 137 R HN 0.692 nan 8.270 nan 0.000 0.462 138 E N 0.290 120.191 120.200 -0.498 0.000 2.409 138 E HA -0.151 4.203 4.350 0.006 0.000 0.198 138 E C 1.697 177.494 176.600 -1.338 0.000 1.024 138 E CA 0.367 56.307 56.400 -0.766 0.000 0.861 138 E CB -0.042 29.229 29.700 -0.714 0.000 0.788 138 E HN 0.355 nan 8.360 nan 0.000 0.521 139 I N 0.679 120.520 120.570 -1.216 0.000 2.454 139 I HA -0.258 3.916 4.170 0.006 0.000 0.254 139 I C 2.170 178.143 176.117 -0.241 0.000 1.156 139 I CA 0.699 61.504 61.300 -0.826 0.000 1.433 139 I CB 0.051 37.733 38.000 -0.530 0.000 1.082 139 I HN 0.051 nan 8.210 nan 0.000 0.432 140 A N 0.375 123.089 122.820 -0.177 0.000 1.940 140 A HA -0.242 4.081 4.320 0.006 0.000 0.219 140 A C 1.950 179.566 177.584 0.053 0.000 1.176 140 A CA 2.129 54.177 52.037 0.019 0.000 0.631 140 A CB -0.660 18.338 19.000 -0.004 0.000 0.814 140 A HN 0.485 nan 8.150 nan 0.000 0.446 141 D N -0.843 119.510 120.400 -0.079 0.000 2.097 141 D HA -0.158 4.486 4.640 0.006 0.000 0.197 141 D C 1.819 178.237 176.300 0.196 0.000 0.984 141 D CA 1.067 55.078 54.000 0.019 0.000 0.826 141 D CB -0.416 40.374 40.800 -0.016 0.000 0.973 141 D HN 0.688 nan 8.370 nan 0.000 0.460 142 W N 0.822 122.216 121.300 0.156 0.000 2.358 142 W HA -0.108 4.556 4.660 0.007 0.000 0.303 142 W C 2.285 179.001 176.519 0.328 0.000 1.208 142 W CA -0.078 57.410 57.345 0.238 0.000 1.274 142 W CB -1.600 28.001 29.460 0.234 0.000 1.138 142 W HN -0.039 nan 8.180 nan 0.000 0.515 143 F N 1.209 121.377 119.950 0.363 0.000 2.186 143 F HA -0.039 4.492 4.527 0.007 0.000 0.299 143 F C 2.381 178.174 175.800 -0.011 0.000 1.090 143 F CA 2.040 60.120 58.000 0.134 0.000 1.307 143 F CB -0.711 38.390 39.000 0.169 0.000 1.019 143 F HN -0.159 nan 8.300 nan 0.000 0.489 144 A N 0.045 122.915 122.820 0.084 0.000 1.908 144 A HA -0.178 4.146 4.320 0.006 0.000 0.218 144 A C 2.143 179.639 177.584 -0.146 0.000 1.181 144 A CA 1.864 53.868 52.037 -0.055 0.000 0.627 144 A CB -0.684 18.340 19.000 0.040 0.000 0.818 144 A HN 0.394 nan 8.150 nan 0.000 0.445 145 E N -1.247 118.940 120.200 -0.022 0.000 2.107 145 E HA -0.143 4.211 4.350 0.006 0.000 0.191 145 E C 1.791 178.326 176.600 -0.108 0.000 0.982 145 E CA 1.212 57.596 56.400 -0.027 0.000 0.809 145 E CB -0.566 29.184 29.700 0.082 0.000 0.756 145 E HN 0.796 nan 8.360 nan 0.000 0.459 146 Y N 2.056 122.164 120.300 -0.320 0.000 2.145 146 Y HA -0.189 4.364 4.550 0.006 0.000 0.286 146 Y C 2.372 177.843 175.900 -0.715 0.000 1.145 146 Y CA 1.577 59.342 58.100 -0.558 0.000 1.148 146 Y CB -0.555 37.237 38.460 -1.113 0.000 0.981 146 Y HN -0.112 nan 8.280 nan 0.000 0.507 147 S N 0.688 115.715 115.700 -1.122 0.000 2.359 147 S HA -0.248 4.226 4.470 0.006 0.000 0.224 147 S C 2.126 175.897 174.600 -1.382 0.000 1.035 147 S CA 1.549 58.864 58.200 -1.475 0.000 1.018 147 S CB -0.468 61.974 63.200 -1.263 0.000 0.876 147 S HN 0.537 nan 8.310 nan 0.000 0.448 148 R N 0.930 120.996 120.500 -0.723 0.000 2.091 148 R HA -0.111 4.233 4.340 0.006 0.000 0.238 148 R C 2.045 178.123 176.300 -0.369 0.000 1.136 148 R CA 1.604 57.472 56.100 -0.386 0.000 0.959 148 R CB -0.499 29.696 30.300 -0.175 0.000 0.856 148 R HN 0.284 nan 8.270 nan 0.000 0.437 149 V N 1.623 121.323 119.914 -0.356 0.000 2.332 149 V HA -0.274 3.849 4.120 0.006 0.000 0.248 149 V C 2.408 178.272 176.094 -0.382 0.000 1.055 149 V CA 1.823 63.960 62.300 -0.272 0.000 1.038 149 V CB -0.448 31.285 31.823 -0.150 0.000 0.651 149 V HN 0.344 nan 8.190 nan 0.000 0.450 150 L N -1.442 119.461 121.223 -0.533 0.000 2.027 150 L HA -0.113 4.231 4.340 0.006 0.000 0.206 150 L C 2.552 179.289 176.870 -0.222 0.000 1.074 150 L CA 1.459 56.061 54.840 -0.397 0.000 0.745 150 L CB -0.779 41.086 42.059 -0.324 0.000 0.898 150 L HN 0.231 nan 8.230 nan 0.000 0.433 151 F N 0.890 120.594 119.950 -0.410 0.000 2.095 151 F HA -0.198 4.333 4.527 0.006 0.000 0.298 151 F C 2.611 178.283 175.800 -0.213 0.000 1.104 151 F CA 1.029 58.779 58.000 -0.417 0.000 1.232 151 F CB -1.009 37.715 39.000 -0.460 0.000 0.987 151 F HN 0.155 nan 8.300 nan 0.000 0.475 152 E N -0.337 119.839 120.200 -0.040 0.000 2.150 152 E HA -0.155 4.198 4.350 0.006 0.000 0.193 152 E C 1.864 178.410 176.600 -0.090 0.000 0.985 152 E CA 0.933 57.294 56.400 -0.064 0.000 0.814 152 E CB -0.226 29.422 29.700 -0.086 0.000 0.752 152 E HN 0.460 nan 8.360 nan 0.000 0.466 153 N N -0.458 118.105 118.700 -0.229 0.000 2.368 153 N HA -0.012 4.732 4.740 0.006 0.000 0.176 153 N C 0.858 176.288 175.510 -0.132 0.000 1.021 153 N CA 0.796 53.648 53.050 -0.332 0.000 0.888 153 N CB 0.291 38.339 38.487 -0.733 0.000 0.995 153 N HN 0.110 nan 8.380 nan 0.000 0.437 154 F N -0.706 119.381 119.950 0.229 0.000 2.728 154 F HA 0.377 4.907 4.527 0.005 0.000 0.314 154 F C 2.114 178.151 175.800 0.395 0.000 1.094 154 F CA -0.551 57.632 58.000 0.304 0.000 1.217 154 F CB -0.433 38.794 39.000 0.380 0.000 1.056 154 F HN -0.127 nan 8.300 nan 0.000 0.577 155 G N 0.376 109.482 108.800 0.510 0.000 2.744 155 G HA2 -0.142 3.821 3.960 0.006 0.000 0.211 155 G HA3 -0.142 3.821 3.960 0.006 0.000 0.211 155 G C 1.325 176.375 174.900 0.250 0.000 1.143 155 G CA 0.802 46.174 45.100 0.454 0.000 0.788 155 G HN 0.389 nan 8.290 nan 0.000 0.534 156 D N 0.468 120.989 120.400 0.203 0.000 2.269 156 D HA -0.054 4.590 4.640 0.006 0.000 0.208 156 D C 2.100 178.489 176.300 0.148 0.000 0.963 156 D CA 0.539 54.619 54.000 0.133 0.000 0.864 156 D CB -0.074 40.789 40.800 0.105 0.000 0.936 156 D HN 0.338 nan 8.370 nan 0.000 0.505 157 R N -0.405 120.215 120.500 0.200 0.000 2.310 157 R HA 0.249 4.593 4.340 0.006 0.000 0.199 157 R C 0.092 176.479 176.300 0.145 0.000 0.891 157 R CA -0.027 56.166 56.100 0.154 0.000 1.060 157 R CB 1.317 31.702 30.300 0.141 0.000 1.188 157 R HN -0.051 nan 8.270 nan 0.000 0.607 158 V N 2.596 122.634 119.914 0.206 0.000 2.383 158 V HA 0.196 4.319 4.120 0.006 0.000 0.275 158 V C 0.403 176.665 176.094 0.280 0.000 1.036 158 V CA -0.157 62.188 62.300 0.074 0.000 0.889 158 V CB 1.624 33.317 31.823 -0.217 0.000 0.985 158 V HN 0.127 nan 8.190 nan 0.000 0.459 159 K N 2.687 123.155 120.400 0.113 0.000 2.402 159 K HA 0.320 4.644 4.320 0.006 0.000 0.204 159 K C -0.143 176.543 176.600 0.143 0.000 1.056 159 K CA -0.035 56.391 56.287 0.230 0.000 1.069 159 K CB 0.550 33.123 32.500 0.121 0.000 0.888 159 K HN 0.518 nan 8.250 nan 0.000 0.546 160 N N 0.350 118.904 118.700 -0.243 0.000 2.504 160 N HA 0.216 4.960 4.740 0.006 0.000 0.280 160 N C -1.366 173.769 175.510 -0.626 0.000 1.052 160 N CA -0.303 52.396 53.050 -0.585 0.000 0.887 160 N CB 1.127 38.647 38.487 -1.613 0.000 1.323 160 N HN -0.074 nan 8.380 nan 0.000 0.509 161 W N 2.007 123.147 121.300 -0.266 0.000 2.844 161 W HA 0.623 5.286 4.660 0.005 0.000 0.340 161 W C -0.194 176.252 176.519 -0.121 0.000 1.093 161 W CA -0.499 56.722 57.345 -0.206 0.000 1.212 161 W CB 1.504 30.791 29.460 -0.288 0.000 1.422 161 W HN 0.181 nan 8.180 nan 0.000 0.515 162 I N 2.146 122.806 120.570 0.150 0.000 2.447 162 I HA 0.159 4.333 4.170 0.006 0.000 0.287 162 I C 1.201 177.385 176.117 0.112 0.000 1.023 162 I CA -0.461 60.879 61.300 0.066 0.000 1.083 162 I CB 2.341 40.370 38.000 0.048 0.000 1.245 162 I HN 0.644 nan 8.210 nan 0.000 0.434 163 T N 4.420 119.037 114.554 0.106 0.000 2.701 163 T HA 0.099 4.453 4.350 0.006 0.000 0.263 163 T C 0.581 175.467 174.700 0.310 0.000 1.040 163 T CA 0.872 63.138 62.100 0.277 0.000 1.147 163 T CB -0.008 69.069 68.868 0.348 0.000 0.865 163 T HN 0.345 nan 8.240 nan 0.000 0.426 164 L N 1.371 122.651 121.223 0.096 0.000 2.408 164 L HA 0.519 4.863 4.340 0.006 0.000 0.268 164 L C -0.907 175.910 176.870 -0.088 0.000 0.986 164 L CA -1.062 53.811 54.840 0.055 0.000 0.820 164 L CB 2.011 43.980 42.059 -0.150 0.000 1.303 164 L HN 0.080 nan 8.230 nan 0.000 0.411 165 N N 2.498 121.170 118.700 -0.047 0.000 2.406 165 N HA 0.146 4.889 4.740 0.006 0.000 0.251 165 N C -0.653 174.844 175.510 -0.021 0.000 1.069 165 N CA 0.051 52.971 53.050 -0.217 0.000 0.947 165 N CB 0.383 38.427 38.487 -0.738 0.000 1.111 165 N HN 0.574 nan 8.380 nan 0.000 0.497 166 E N 1.833 121.971 120.200 -0.104 0.000 2.252 166 E HA -0.154 4.199 4.350 0.006 0.000 0.199 166 E C -1.828 174.749 176.600 -0.039 0.000 1.352 166 E CA 0.053 56.470 56.400 0.029 0.000 0.682 166 E CB -0.543 29.285 29.700 0.214 0.000 1.142 166 E HN 0.668 nan 8.360 nan 0.000 0.367 167 P HA -0.198 nan 4.420 nan 0.000 0.220 167 P C 1.295 178.523 177.300 -0.119 0.000 1.148 167 P CA 1.052 63.929 63.100 -0.371 0.000 0.803 167 P CB -0.089 31.159 31.700 -0.752 0.000 0.782 168 W N 1.181 122.442 121.300 -0.064 0.000 2.338 168 W HA -0.194 4.470 4.660 0.006 0.000 0.304 168 W C 1.966 178.334 176.519 -0.250 0.000 1.212 168 W CA 1.435 58.769 57.345 -0.019 0.000 1.264 168 W CB -0.784 28.671 29.460 -0.009 0.000 1.142 168 W HN -0.299 nan 8.180 nan 0.000 0.512 169 V N 0.022 119.929 119.914 -0.011 0.000 2.307 169 V HA -0.313 3.810 4.120 0.006 0.000 0.245 169 V C 2.139 177.839 176.094 -0.657 0.000 1.045 169 V CA 1.806 63.895 62.300 -0.352 0.000 1.024 169 V CB -1.382 30.316 31.823 -0.208 0.000 0.651 169 V HN 0.123 nan 8.190 nan 0.000 0.449 170 V N 0.532 120.058 119.914 -0.648 0.000 2.282 170 V HA -0.327 3.796 4.120 0.006 0.000 0.249 170 V C 2.674 178.530 176.094 -0.397 0.000 1.057 170 V CA 2.436 64.371 62.300 -0.608 0.000 1.032 170 V CB -1.220 30.285 31.823 -0.531 0.000 0.645 170 V HN 0.572 nan 8.190 nan 0.000 0.447 171 A N -0.273 122.274 122.820 -0.455 0.000 1.840 171 A HA -0.055 4.268 4.320 0.006 0.000 0.214 171 A C 2.127 179.409 177.584 -0.504 0.000 1.198 171 A CA 1.618 53.399 52.037 -0.427 0.000 0.608 171 A CB -0.379 18.337 19.000 -0.474 0.000 0.839 171 A HN 0.386 nan 8.150 nan 0.000 0.443 172 I N -0.183 119.846 120.570 -0.902 0.000 2.339 172 I HA -0.087 4.087 4.170 0.006 0.000 0.245 172 I C 2.436 177.875 176.117 -1.130 0.000 1.096 172 I CA 1.047 61.649 61.300 -1.164 0.000 1.408 172 I CB -1.223 35.668 38.000 -1.848 0.000 1.092 172 I HN 0.110 nan 8.210 nan 0.000 0.423 173 V N 1.294 120.569 119.914 -1.065 0.000 2.548 173 V HA -0.074 4.050 4.120 0.006 0.000 0.249 173 V C 2.554 178.318 176.094 -0.551 0.000 1.055 173 V CA 1.791 63.637 62.300 -0.758 0.000 1.065 173 V CB -1.209 30.159 31.823 -0.759 0.000 0.681 173 V HN 0.500 nan 8.190 nan 0.000 0.462 174 G N -1.222 107.258 108.800 -0.534 0.000 2.494 174 G HA2 -0.126 3.838 3.960 0.006 0.000 0.216 174 G HA3 -0.126 3.838 3.960 0.006 0.000 0.216 174 G C 1.132 175.657 174.900 -0.625 0.000 1.140 174 G CA 0.571 45.342 45.100 -0.549 0.000 0.801 174 G HN 0.667 nan 8.290 nan 0.000 0.536 175 H N -2.151 116.716 119.070 -0.338 0.000 3.440 175 H HA 0.333 4.893 4.556 0.006 0.000 0.259 175 H C 1.493 176.687 175.328 -0.223 0.000 1.120 175 H CA -0.267 55.639 56.048 -0.236 0.000 1.191 175 H CB 0.773 30.411 29.762 -0.205 0.000 1.537 175 H HN 0.231 nan 8.280 nan 0.000 0.547 176 L N -0.985 120.107 121.223 -0.218 0.000 2.515 176 L HA 0.195 4.538 4.340 0.006 0.000 0.202 176 L C 1.130 178.010 176.870 0.017 0.000 1.056 176 L CA 1.256 56.000 54.840 -0.160 0.000 0.847 176 L CB -0.386 41.491 42.059 -0.303 0.000 1.131 176 L HN 0.226 nan 8.230 nan 0.000 0.484 177 Y N -0.177 120.030 120.300 -0.155 0.000 2.475 177 Y HA 0.240 4.794 4.550 0.006 0.000 0.289 177 Y C 1.772 177.614 175.900 -0.095 0.000 1.121 177 Y CA 0.093 58.124 58.100 -0.115 0.000 1.257 177 Y CB 0.007 38.378 38.460 -0.149 0.000 1.026 177 Y HN 0.358 nan 8.280 nan 0.000 0.555 178 G N 0.415 109.216 108.800 0.003 0.000 2.168 178 G HA2 -0.294 3.670 3.960 0.006 0.000 0.257 178 G HA3 -0.294 3.670 3.960 0.006 0.000 0.257 178 G C 0.686 175.625 174.900 0.065 0.000 0.997 178 G CA 0.555 45.646 45.100 -0.014 0.000 0.708 178 G HN 0.299 nan 8.290 nan 0.000 0.520 179 V N -0.527 119.411 119.914 0.039 0.000 3.052 179 V HA 0.172 4.295 4.120 0.006 0.000 0.254 179 V C 1.300 177.559 176.094 0.275 0.000 1.100 179 V CA 1.401 63.798 62.300 0.161 0.000 1.112 179 V CB -0.169 31.701 31.823 0.078 0.000 0.738 179 V HN 0.653 nan 8.190 nan 0.000 0.469 180 H N -1.161 117.766 119.070 -0.238 0.000 2.651 180 H HA 0.658 5.218 4.556 0.007 0.000 0.353 180 H C 0.283 174.727 175.328 -1.472 0.000 1.178 180 H CA -0.629 55.037 56.048 -0.636 0.000 1.224 180 H CB 1.538 31.077 29.762 -0.371 0.000 1.702 180 H HN 0.324 nan 8.280 nan 0.000 0.550 181 A N 2.214 123.722 122.820 -2.185 0.000 2.531 181 A HA 0.038 4.362 4.320 0.006 0.000 0.236 181 A C -1.723 175.342 177.584 -0.865 0.000 1.062 181 A CA -0.843 50.125 52.037 -1.781 0.000 0.760 181 A CB -0.155 17.803 19.000 -1.737 0.000 0.995 181 A HN 0.582 nan 8.150 nan 0.000 0.501 182 P HA 0.172 nan 4.420 nan 0.000 0.257 182 P C 0.645 177.766 177.300 -0.298 0.000 1.325 182 P CA 0.874 63.721 63.100 -0.422 0.000 0.850 182 P CB 0.107 31.675 31.700 -0.220 0.000 1.324 183 G N 0.083 108.623 108.800 -0.432 0.000 2.212 183 G HA2 -0.250 3.713 3.960 0.006 0.000 0.255 183 G HA3 -0.250 3.713 3.960 0.006 0.000 0.255 183 G C -0.119 174.754 174.900 -0.045 0.000 1.062 183 G CA -0.236 44.821 45.100 -0.071 0.000 0.815 183 G HN 0.251 nan 8.290 nan 0.000 0.497 184 M N -0.641 118.869 119.600 -0.150 0.000 2.528 184 M HA 0.581 5.065 4.480 0.006 0.000 0.318 184 M C 0.775 177.052 176.300 -0.038 0.000 1.195 184 M CA -0.580 54.681 55.300 -0.066 0.000 1.000 184 M CB 1.542 34.114 32.600 -0.047 0.000 1.615 184 M HN 0.122 nan 8.290 nan 0.000 0.469 185 R N 1.698 122.200 120.500 0.004 0.000 2.547 185 R HA 0.289 4.633 4.340 0.006 0.000 0.280 185 R C -1.474 174.842 176.300 0.026 0.000 1.630 185 R CA -0.404 55.707 56.100 0.018 0.000 1.470 185 R CB 0.595 30.917 30.300 0.036 0.000 1.178 185 R HN 0.538 nan 8.270 nan 0.000 0.591 186 D N 2.847 123.260 120.400 0.022 0.000 2.616 186 D HA 0.095 4.739 4.640 0.006 0.000 0.238 186 D C 0.348 176.659 176.300 0.018 0.000 1.354 186 D CA -0.455 53.572 54.000 0.046 0.000 0.970 186 D CB 1.599 42.438 40.800 0.066 0.000 1.369 186 D HN 0.346 nan 8.370 nan 0.000 0.585 187 I N 3.579 124.131 120.570 -0.030 0.000 2.493 187 I HA -0.215 3.959 4.170 0.006 0.000 0.254 187 I C 0.972 176.995 176.117 -0.157 0.000 1.160 187 I CA 0.951 62.133 61.300 -0.196 0.000 1.445 187 I CB 0.179 37.864 38.000 -0.526 0.000 1.086 187 I HN 0.405 nan 8.210 nan 0.000 0.433 188 Y N -0.296 119.957 120.300 -0.078 0.000 2.220 188 Y HA -0.163 4.391 4.550 0.006 0.000 0.291 188 Y C 2.442 178.363 175.900 0.034 0.000 1.129 188 Y CA 1.400 59.531 58.100 0.052 0.000 1.161 188 Y CB -0.706 37.796 38.460 0.070 0.000 0.997 188 Y HN -0.070 nan 8.280 nan 0.000 0.522 189 V N -0.198 119.808 119.914 0.152 0.000 2.343 189 V HA -0.338 3.786 4.120 0.006 0.000 0.247 189 V C 2.486 178.537 176.094 -0.072 0.000 1.051 189 V CA 1.705 64.035 62.300 0.050 0.000 1.036 189 V CB -1.340 30.521 31.823 0.062 0.000 0.654 189 V HN 0.464 nan 8.190 nan 0.000 0.451 190 A N -0.566 122.187 122.820 -0.112 0.000 1.902 190 A HA -0.186 4.138 4.320 0.006 0.000 0.217 190 A C 2.006 179.337 177.584 -0.421 0.000 1.181 190 A CA 1.878 53.727 52.037 -0.313 0.000 0.623 190 A CB -0.671 18.097 19.000 -0.387 0.000 0.818 190 A HN 0.493 nan 8.150 nan 0.000 0.443 191 F N -0.562 119.288 119.950 -0.167 0.000 2.367 191 F HA 0.051 4.582 4.527 0.006 0.000 0.298 191 F C 2.458 178.203 175.800 -0.091 0.000 1.094 191 F CA 1.016 58.923 58.000 -0.155 0.000 1.409 191 F CB -0.113 38.776 39.000 -0.187 0.000 1.064 191 F HN 0.076 nan 8.300 nan 0.000 0.528 192 R N -0.047 120.500 120.500 0.078 0.000 2.115 192 R HA -0.086 4.257 4.340 0.006 0.000 0.230 192 R C 2.423 178.746 176.300 0.038 0.000 1.111 192 R CA 1.084 57.233 56.100 0.082 0.000 0.976 192 R CB -0.585 29.759 30.300 0.075 0.000 0.870 192 R HN 0.247 nan 8.270 nan 0.000 0.445 193 A N 0.588 123.339 122.820 -0.114 0.000 1.898 193 A HA -0.108 4.216 4.320 0.006 0.000 0.216 193 A C 2.301 179.811 177.584 -0.123 0.000 1.181 193 A CA 1.259 53.188 52.037 -0.180 0.000 0.620 193 A CB -0.551 18.134 19.000 -0.524 0.000 0.819 193 A HN 0.107 nan 8.150 nan 0.000 0.442 194 V N -0.425 119.411 119.914 -0.129 0.000 2.282 194 V HA -0.339 3.784 4.120 0.006 0.000 0.249 194 V C 2.503 178.709 176.094 0.186 0.000 1.057 194 V CA 2.709 65.018 62.300 0.015 0.000 1.032 194 V CB -0.943 30.817 31.823 -0.104 0.000 0.645 194 V HN 0.841 nan 8.190 nan 0.000 0.447 195 H N 0.284 119.419 119.070 0.108 0.000 2.395 195 H HA -0.051 4.509 4.556 0.006 0.000 0.299 195 H C 2.220 177.640 175.328 0.152 0.000 1.070 195 H CA 1.699 57.869 56.048 0.204 0.000 1.356 195 H CB -0.012 29.873 29.762 0.204 0.000 1.401 195 H HN 0.352 nan 8.280 nan 0.000 0.524 196 N N 0.161 118.948 118.700 0.145 0.000 2.244 196 N HA -0.107 4.636 4.740 0.006 0.000 0.183 196 N C 1.997 177.567 175.510 0.099 0.000 1.016 196 N CA 0.812 53.928 53.050 0.110 0.000 0.866 196 N CB -0.179 38.409 38.487 0.167 0.000 0.980 196 N HN 0.362 nan 8.380 nan 0.000 0.430 197 L N 0.703 121.922 121.223 -0.007 0.000 2.012 197 L HA -0.148 4.196 4.340 0.006 0.000 0.210 197 L C 2.296 179.121 176.870 -0.074 0.000 1.073 197 L CA 0.984 55.689 54.840 -0.225 0.000 0.748 197 L CB -0.463 41.368 42.059 -0.380 0.000 0.891 197 L HN 0.113 nan 8.230 nan 0.000 0.431 198 L N -0.836 120.413 121.223 0.044 0.000 2.012 198 L HA -0.239 4.105 4.340 0.006 0.000 0.210 198 L C 2.871 179.766 176.870 0.043 0.000 1.073 198 L CA 1.383 56.269 54.840 0.078 0.000 0.748 198 L CB -0.445 41.659 42.059 0.075 0.000 0.891 198 L HN 0.191 nan 8.230 nan 0.000 0.431 199 R N -0.320 120.146 120.500 -0.056 0.000 2.083 199 R HA -0.198 4.146 4.340 0.006 0.000 0.237 199 R C 2.383 178.706 176.300 0.037 0.000 1.137 199 R CA 1.494 57.572 56.100 -0.038 0.000 0.951 199 R CB -0.622 29.636 30.300 -0.071 0.000 0.851 199 R HN 0.396 nan 8.270 nan 0.000 0.434 200 A N 0.670 123.527 122.820 0.061 0.000 1.877 200 A HA -0.256 4.068 4.320 0.006 0.000 0.216 200 A C 1.991 179.673 177.584 0.163 0.000 1.186 200 A CA 1.918 54.026 52.037 0.117 0.000 0.620 200 A CB -0.884 18.131 19.000 0.025 0.000 0.822 200 A HN 0.549 nan 8.150 nan 0.000 0.443 201 H N 0.178 119.225 119.070 -0.039 0.000 2.289 201 H HA -0.107 4.453 4.556 0.006 0.000 0.294 201 H C 2.026 177.395 175.328 0.069 0.000 1.095 201 H CA 2.648 58.712 56.048 0.026 0.000 1.256 201 H CB -0.365 29.354 29.762 -0.072 0.000 1.359 201 H HN 0.372 nan 8.280 nan 0.000 0.487 202 A N 0.163 122.897 122.820 -0.143 0.000 1.930 202 A HA -0.099 4.225 4.320 0.006 0.000 0.217 202 A C 2.451 179.963 177.584 -0.120 0.000 1.175 202 A CA 1.515 53.431 52.037 -0.203 0.000 0.627 202 A CB -0.573 18.417 19.000 -0.016 0.000 0.815 202 A HN 0.440 nan 8.150 nan 0.000 0.443 203 R N 0.127 120.618 120.500 -0.016 0.000 2.081 203 R HA -0.020 4.324 4.340 0.006 0.000 0.235 203 R C 2.157 178.479 176.300 0.037 0.000 1.131 203 R CA 1.785 57.900 56.100 0.026 0.000 0.960 203 R CB -0.701 29.644 30.300 0.075 0.000 0.856 203 R HN 0.407 nan 8.270 nan 0.000 0.436 204 A N -0.472 122.397 122.820 0.081 0.000 1.930 204 A HA -0.070 4.254 4.320 0.006 0.000 0.217 204 A C 2.264 179.889 177.584 0.070 0.000 1.175 204 A CA 1.591 53.678 52.037 0.082 0.000 0.627 204 A CB -0.588 18.491 19.000 0.131 0.000 0.815 204 A HN 0.179 nan 8.150 nan 0.000 0.443 205 V N 0.307 120.153 119.914 -0.112 0.000 2.343 205 V HA -0.267 3.857 4.120 0.006 0.000 0.247 205 V C 2.517 178.591 176.094 -0.034 0.000 1.051 205 V CA 2.312 64.527 62.300 -0.141 0.000 1.036 205 V CB -0.637 31.012 31.823 -0.290 0.000 0.654 205 V HN 0.630 nan 8.190 nan 0.000 0.451 206 K N -0.024 120.351 120.400 -0.041 0.000 2.032 206 K HA -0.176 4.148 4.320 0.006 0.000 0.209 206 K C 2.074 178.668 176.600 -0.009 0.000 1.048 206 K CA 1.739 58.012 56.287 -0.025 0.000 0.927 206 K CB -0.216 32.271 32.500 -0.022 0.000 0.712 206 K HN 0.358 nan 8.250 nan 0.000 0.441 207 V N 1.043 120.977 119.914 0.035 0.000 2.407 207 V HA -0.220 3.904 4.120 0.006 0.000 0.248 207 V C 2.018 178.122 176.094 0.017 0.000 1.055 207 V CA 1.630 63.967 62.300 0.061 0.000 1.049 207 V CB -0.574 31.322 31.823 0.121 0.000 0.662 207 V HN 0.308 nan 8.190 nan 0.000 0.455 208 F N 1.384 121.180 119.950 -0.257 0.000 2.171 208 F HA -0.142 4.389 4.527 0.006 0.000 0.300 208 F C 2.480 177.997 175.800 -0.472 0.000 1.090 208 F CA 1.471 59.005 58.000 -0.777 0.000 1.293 208 F CB -0.148 38.313 39.000 -0.899 0.000 1.013 208 F HN 0.009 nan 8.300 nan 0.000 0.486 209 R N 0.824 121.199 120.500 -0.207 0.000 2.189 209 R HA -0.091 4.252 4.340 0.006 0.000 0.223 209 R C 1.822 177.980 176.300 -0.237 0.000 1.092 209 R CA 1.280 57.246 56.100 -0.222 0.000 0.989 209 R CB -1.011 29.233 30.300 -0.093 0.000 0.876 209 R HN 0.494 nan 8.270 nan 0.000 0.457 210 E N -0.702 119.378 120.200 -0.200 0.000 2.371 210 E HA -0.003 4.351 4.350 0.006 0.000 0.194 210 E C 0.866 177.343 176.600 -0.205 0.000 1.012 210 E CA 1.011 57.315 56.400 -0.160 0.000 0.860 210 E CB 0.299 29.940 29.700 -0.099 0.000 0.811 210 E HN 0.216 nan 8.360 nan 0.000 0.502 211 T N -0.249 114.113 114.554 -0.320 0.000 3.085 211 T HA 0.093 4.447 4.350 0.006 0.000 0.241 211 T C 0.655 175.093 174.700 -0.436 0.000 0.988 211 T CA 0.056 61.972 62.100 -0.307 0.000 1.117 211 T CB 0.692 69.431 68.868 -0.215 0.000 0.978 211 T HN -0.151 nan 8.240 nan 0.000 0.454 212 V N 3.910 123.337 119.914 -0.812 0.000 2.220 212 V HA 0.297 4.421 4.120 0.006 0.000 0.265 212 V C 0.851 176.491 176.094 -0.757 0.000 1.078 212 V CA -0.582 61.204 62.300 -0.858 0.000 0.872 212 V CB 0.887 31.944 31.823 -1.277 0.000 1.121 212 V HN 0.233 nan 8.190 nan 0.000 0.460 213 K N 2.384 122.541 120.400 -0.404 0.000 2.211 213 K HA -0.084 4.240 4.320 0.006 0.000 0.203 213 K C 1.091 177.587 176.600 -0.174 0.000 1.050 213 K CA 1.126 57.255 56.287 -0.264 0.000 0.945 213 K CB 0.088 32.488 32.500 -0.166 0.000 0.732 213 K HN 0.838 nan 8.250 nan 0.000 0.451 214 D N -0.428 119.887 120.400 -0.141 0.000 2.525 214 D HA 0.109 4.753 4.640 0.006 0.000 0.229 214 D C 0.558 176.863 176.300 0.008 0.000 1.202 214 D CA -0.340 53.632 54.000 -0.047 0.000 0.828 214 D CB -0.127 40.663 40.800 -0.018 0.000 1.008 214 D HN -0.027 nan 8.370 nan 0.000 0.493 215 G N -0.267 108.524 108.800 -0.015 0.000 2.491 215 G HA2 0.561 4.525 3.960 0.006 0.000 0.327 215 G HA3 0.561 4.525 3.960 0.006 0.000 0.327 215 G C -0.646 174.494 174.900 0.401 0.000 1.189 215 G CA -0.854 44.391 45.100 0.241 0.000 0.956 215 G HN 0.010 nan 8.290 nan 0.000 0.491 216 K N -0.331 120.322 120.400 0.421 0.000 2.316 216 K HA 0.594 4.918 4.320 0.006 0.000 0.251 216 K C -1.280 175.425 176.600 0.175 0.000 0.934 216 K CA -0.564 55.925 56.287 0.337 0.000 0.802 216 K CB 2.772 35.471 32.500 0.333 0.000 1.171 216 K HN 0.383 nan 8.250 nan 0.000 0.426 217 I N 0.768 121.292 120.570 -0.076 0.000 2.647 217 I HA 0.623 4.797 4.170 0.006 0.000 0.295 217 I C -0.668 175.077 176.117 -0.621 0.000 1.078 217 I CA -0.254 60.779 61.300 -0.444 0.000 1.048 217 I CB 2.009 39.364 38.000 -1.077 0.000 1.239 217 I HN 0.780 nan 8.210 nan 0.000 0.421 218 G N 6.087 114.347 108.800 -0.901 0.000 2.870 218 G HA2 0.663 4.627 3.960 0.006 0.000 0.299 218 G HA3 0.663 4.627 3.960 0.006 0.000 0.299 218 G C -2.022 172.554 174.900 -0.541 0.000 1.324 218 G CA -0.586 43.788 45.100 -1.209 0.000 0.808 218 G HN 0.723 nan 8.290 nan 0.000 0.535 219 I N -0.913 119.351 120.570 -0.511 0.000 2.841 219 I HA 0.662 4.835 4.170 0.006 0.000 0.298 219 I C -1.515 174.169 176.117 -0.721 0.000 1.304 219 I CA -0.912 60.080 61.300 -0.514 0.000 1.019 219 I CB 2.260 39.884 38.000 -0.628 0.000 1.282 219 I HN 0.393 nan 8.210 nan 0.000 0.432 220 V N 6.521 125.975 119.914 -0.768 0.000 2.555 220 V HA 0.564 4.688 4.120 0.006 0.000 0.302 220 V C -1.036 174.567 176.094 -0.818 0.000 1.038 220 V CA -0.339 61.595 62.300 -0.610 0.000 0.887 220 V CB 1.714 33.377 31.823 -0.268 0.000 0.991 220 V HN 0.471 nan 8.190 nan 0.000 0.434 221 F N 3.660 123.621 119.950 0.019 0.000 2.532 221 F HA 0.496 5.027 4.527 0.007 0.000 0.321 221 F C 0.523 176.386 175.800 0.105 0.000 1.089 221 F CA -1.248 56.778 58.000 0.042 0.000 0.926 221 F CB 1.394 40.468 39.000 0.124 0.000 1.168 221 F HN 0.565 nan 8.300 nan 0.000 0.459 222 N N 2.421 121.282 118.700 0.268 0.000 2.482 222 N HA 0.246 4.989 4.740 0.006 0.000 0.260 222 N C -1.147 174.482 175.510 0.197 0.000 1.236 222 N CA -0.188 52.982 53.050 0.200 0.000 0.938 222 N CB 0.928 39.487 38.487 0.120 0.000 1.128 222 N HN 0.643 nan 8.380 nan 0.000 0.448 223 N N -1.063 117.766 118.700 0.216 0.000 2.367 223 N HA 0.391 5.135 4.740 0.006 0.000 0.278 223 N C -1.045 174.602 175.510 0.230 0.000 1.117 223 N CA -0.664 52.548 53.050 0.269 0.000 0.867 223 N CB 2.276 41.044 38.487 0.467 0.000 1.649 223 N HN 0.766 nan 8.380 nan 0.000 0.479 224 G N -0.056 108.809 108.800 0.108 0.000 2.498 224 G HA2 0.405 4.369 3.960 0.006 0.000 0.312 224 G HA3 0.405 4.369 3.960 0.006 0.000 0.312 224 G C -1.748 173.060 174.900 -0.155 0.000 1.230 224 G CA -0.270 44.749 45.100 -0.134 0.000 0.968 224 G HN 0.430 nan 8.290 nan 0.000 0.481 225 Y N 1.986 122.203 120.300 -0.139 0.000 2.594 225 Y HA 0.592 5.146 4.550 0.006 0.000 0.342 225 Y C -1.034 174.614 175.900 -0.421 0.000 1.010 225 Y CA -2.412 55.586 58.100 -0.171 0.000 1.270 225 Y CB -0.293 38.219 38.460 0.087 0.000 1.125 225 Y HN 0.238 nan 8.280 nan 0.000 0.513 226 F N 4.102 123.892 119.950 -0.267 0.000 2.410 226 F HA 0.426 4.957 4.527 0.006 0.000 0.348 226 F C 0.318 175.743 175.800 -0.626 0.000 1.106 226 F CA -0.375 57.419 58.000 -0.342 0.000 1.163 226 F CB 0.870 39.762 39.000 -0.179 0.000 1.129 226 F HN 0.373 nan 8.300 nan 0.000 0.516 227 E N 3.786 123.771 120.200 -0.359 0.000 2.288 227 E HA 0.399 4.753 4.350 0.006 0.000 0.268 227 E C -2.692 173.815 176.600 -0.154 0.000 0.885 227 E CA -2.442 53.740 56.400 -0.363 0.000 0.767 227 E CB 2.210 31.645 29.700 -0.441 0.000 1.220 227 E HN 0.197 nan 8.360 nan 0.000 0.427 228 P HA 0.105 nan 4.420 nan 0.000 0.285 228 P C -0.258 177.022 177.300 -0.034 0.000 1.259 228 P CA -0.067 63.002 63.100 -0.053 0.000 0.794 228 P CB 1.203 32.883 31.700 -0.034 0.000 0.940 229 A N 2.590 125.401 122.820 -0.015 0.000 2.066 229 A HA 0.088 4.412 4.320 0.006 0.000 0.218 229 A C 0.995 178.584 177.584 0.008 0.000 1.157 229 A CA 1.606 53.644 52.037 0.001 0.000 0.670 229 A CB -0.626 18.382 19.000 0.014 0.000 0.804 229 A HN 0.694 nan 8.150 nan 0.000 0.453 230 S N -3.205 112.499 115.700 0.007 0.000 2.752 230 S HA 0.402 4.875 4.470 0.006 0.000 0.284 230 S C -0.018 174.584 174.600 0.004 0.000 1.189 230 S CA 0.290 58.495 58.200 0.009 0.000 0.835 230 S CB 1.197 64.406 63.200 0.015 0.000 1.192 230 S HN 0.057 nan 8.310 nan 0.000 0.506 231 E N -0.137 120.066 120.200 0.005 0.000 2.479 231 E HA 0.185 4.539 4.350 0.006 0.000 0.193 231 E C 0.023 176.622 176.600 -0.003 0.000 1.049 231 E CA 0.016 56.417 56.400 0.003 0.000 0.870 231 E CB -0.335 29.368 29.700 0.005 0.000 0.944 231 E HN 0.566 nan 8.360 nan 0.000 0.492 232 K N 0.222 120.620 120.400 -0.003 0.000 2.550 232 K HA 0.104 4.428 4.320 0.006 0.000 0.280 232 K C 1.719 178.303 176.600 -0.026 0.000 0.987 232 K CA 0.709 56.987 56.287 -0.015 0.000 1.048 232 K CB 0.238 32.733 32.500 -0.009 0.000 0.879 232 K HN 0.646 nan 8.250 nan 0.000 0.491 233 E N 2.013 122.187 120.200 -0.044 0.000 2.118 233 E HA -0.256 4.098 4.350 0.006 0.000 0.195 233 E C 1.898 178.457 176.600 -0.068 0.000 0.992 233 E CA 1.742 58.112 56.400 -0.050 0.000 0.804 233 E CB -0.588 29.077 29.700 -0.059 0.000 0.741 233 E HN 0.821 nan 8.360 nan 0.000 0.458 234 E N 0.583 120.713 120.200 -0.116 0.000 2.204 234 E HA -0.200 4.154 4.350 0.006 0.000 0.194 234 E C 1.115 177.711 176.600 -0.007 0.000 0.989 234 E CA 1.445 57.750 56.400 -0.159 0.000 0.824 234 E CB -0.202 29.235 29.700 -0.439 0.000 0.756 234 E HN 0.472 nan 8.360 nan 0.000 0.477 235 D N 1.286 121.697 120.400 0.019 0.000 2.123 235 D HA 0.003 4.646 4.640 0.006 0.000 0.200 235 D C 2.229 178.537 176.300 0.014 0.000 0.976 235 D CA 0.789 54.813 54.000 0.040 0.000 0.831 235 D CB -0.207 40.611 40.800 0.030 0.000 0.974 235 D HN 0.271 nan 8.370 nan 0.000 0.469 236 I N 0.528 121.100 120.570 0.003 0.000 2.286 236 I HA -0.215 3.959 4.170 0.006 0.000 0.248 236 I C 2.523 178.650 176.117 0.018 0.000 1.115 236 I CA 0.792 62.096 61.300 0.006 0.000 1.392 236 I CB -0.118 37.886 38.000 0.006 0.000 1.065 236 I HN -0.087 nan 8.210 nan 0.000 0.418 237 R N 1.263 121.770 120.500 0.011 0.000 2.092 237 R HA -0.122 4.222 4.340 0.006 0.000 0.231 237 R C 2.401 178.734 176.300 0.055 0.000 1.119 237 R CA 1.351 57.465 56.100 0.024 0.000 0.970 237 R CB -0.207 30.084 30.300 -0.015 0.000 0.864 237 R HN 0.327 nan 8.270 nan 0.000 0.440 238 A N 0.283 123.132 122.820 0.049 0.000 1.908 238 A HA -0.122 4.201 4.320 0.006 0.000 0.218 238 A C 2.221 179.811 177.584 0.011 0.000 1.181 238 A CA 1.674 53.742 52.037 0.051 0.000 0.627 238 A CB -0.575 18.442 19.000 0.029 0.000 0.818 238 A HN 0.228 nan 8.150 nan 0.000 0.445 239 V N -0.110 119.796 119.914 -0.012 0.000 2.295 239 V HA -0.264 3.860 4.120 0.006 0.000 0.246 239 V C 2.642 178.748 176.094 0.020 0.000 1.049 239 V CA 2.188 64.468 62.300 -0.034 0.000 1.024 239 V CB -0.788 31.026 31.823 -0.014 0.000 0.648 239 V HN 0.518 nan 8.190 nan 0.000 0.447 240 R N -1.053 119.494 120.500 0.078 0.000 2.091 240 R HA -0.203 4.140 4.340 0.006 0.000 0.238 240 R C 2.259 178.637 176.300 0.130 0.000 1.136 240 R CA 2.150 58.330 56.100 0.134 0.000 0.959 240 R CB -0.538 29.837 30.300 0.125 0.000 0.856 240 R HN 0.559 nan 8.270 nan 0.000 0.437 241 F N 1.188 121.113 119.950 -0.042 0.000 2.113 241 F HA -0.204 4.327 4.527 0.006 0.000 0.297 241 F C 2.215 177.948 175.800 -0.112 0.000 1.103 241 F CA 1.381 59.337 58.000 -0.075 0.000 1.248 241 F CB -0.153 38.765 39.000 -0.137 0.000 0.999 241 F HN -0.123 nan 8.300 nan 0.000 0.475 242 M N -0.136 119.230 119.600 -0.390 0.000 2.108 242 M HA -0.243 4.240 4.480 0.006 0.000 0.261 242 M C 2.323 178.221 176.300 -0.670 0.000 1.066 242 M CA 2.023 56.835 55.300 -0.814 0.000 1.107 242 M CB -1.934 29.875 32.600 -1.318 0.000 1.356 242 M HN 0.364 nan 8.290 nan 0.000 0.406 243 H N 0.375 119.232 119.070 -0.355 0.000 2.353 243 H HA -0.110 4.450 4.556 0.006 0.000 0.300 243 H C 1.997 177.229 175.328 -0.160 0.000 1.090 243 H CA 2.124 58.138 56.048 -0.056 0.000 1.327 243 H CB -0.034 29.818 29.762 0.149 0.000 1.383 243 H HN 0.470 nan 8.280 nan 0.000 0.508 244 Q N -1.589 118.082 119.800 -0.215 0.000 2.172 244 Q HA -0.087 4.257 4.340 0.006 0.000 0.200 244 Q C 1.638 177.511 176.000 -0.213 0.000 0.964 244 Q CA 1.217 56.889 55.803 -0.219 0.000 0.855 244 Q CB 0.002 28.724 28.738 -0.027 0.000 0.918 244 Q HN 0.464 nan 8.270 nan 0.000 0.444 245 F N 0.664 120.310 119.950 -0.508 0.000 2.317 245 F HA 0.078 4.609 4.527 0.006 0.000 0.290 245 F C 1.695 177.270 175.800 -0.374 0.000 1.075 245 F CA 1.180 58.933 58.000 -0.412 0.000 1.380 245 F CB -0.100 38.464 39.000 -0.726 0.000 1.093 245 F HN -0.072 nan 8.300 nan 0.000 0.524 246 N N -0.572 117.663 118.700 -0.774 0.000 2.373 246 N HA 0.007 4.751 4.740 0.006 0.000 0.181 246 N C 0.043 175.104 175.510 -0.749 0.000 1.082 246 N CA 0.141 52.444 53.050 -1.246 0.000 0.885 246 N CB 0.041 37.942 38.487 -0.978 0.000 0.977 246 N HN 0.083 nan 8.380 nan 0.000 0.462 247 N N -0.827 117.605 118.700 -0.447 0.000 2.725 247 N HA 0.093 4.836 4.740 0.006 0.000 0.312 247 N C 0.502 175.796 175.510 -0.360 0.000 1.295 247 N CA -0.387 52.484 53.050 -0.299 0.000 0.914 247 N CB -0.139 38.186 38.487 -0.270 0.000 1.177 247 N HN 0.122 nan 8.380 nan 0.000 0.601 248 Y N -0.897 119.328 120.300 -0.125 0.000 2.298 248 Y HA 0.031 4.584 4.550 0.006 0.000 0.287 248 Y C -1.226 174.445 175.900 -0.383 0.000 1.164 248 Y CA 0.891 58.767 58.100 -0.373 0.000 1.229 248 Y CB -2.203 36.123 38.460 -0.223 0.000 0.977 248 Y HN 0.433 nan 8.280 nan 0.000 0.538 249 P HA -0.185 nan 4.420 nan 0.000 0.218 249 P C 1.853 179.061 177.300 -0.153 0.000 1.148 249 P CA 1.262 64.272 63.100 -0.151 0.000 0.822 249 P CB -0.107 31.472 31.700 -0.201 0.000 0.784 250 L N -1.812 119.269 121.223 -0.236 0.000 2.129 250 L HA -0.155 4.189 4.340 0.006 0.000 0.212 250 L C 1.708 178.317 176.870 -0.436 0.000 1.087 250 L CA 2.062 56.735 54.840 -0.278 0.000 0.757 250 L CB -1.017 40.792 42.059 -0.417 0.000 0.896 250 L HN -0.110 nan 8.230 nan 0.000 0.434 251 F N -2.298 117.531 119.950 -0.201 0.000 2.602 251 F HA 0.172 4.703 4.527 0.007 0.000 0.284 251 F C 1.962 177.568 175.800 -0.323 0.000 1.111 251 F CA 0.178 58.036 58.000 -0.236 0.000 1.405 251 F CB -0.203 38.619 39.000 -0.296 0.000 1.121 251 F HN -0.152 nan 8.300 nan 0.000 0.603 252 L N -0.273 120.773 121.223 -0.296 0.000 2.341 252 L HA -0.050 4.294 4.340 0.006 0.000 0.214 252 L C 1.810 178.402 176.870 -0.463 0.000 1.115 252 L CA 0.617 55.204 54.840 -0.421 0.000 0.820 252 L CB -0.492 41.183 42.059 -0.640 0.000 0.944 252 L HN 0.152 nan 8.230 nan 0.000 0.452 253 N N 0.179 118.743 118.700 -0.228 0.000 2.142 253 N HA -0.115 4.629 4.740 0.006 0.000 0.186 253 N C -0.930 174.567 175.510 -0.022 0.000 1.023 253 N CA 1.313 54.390 53.050 0.045 0.000 0.852 253 N CB -0.478 38.112 38.487 0.172 0.000 0.998 253 N HN 0.052 nan 8.380 nan 0.000 0.424 254 P HA -0.090 nan 4.420 nan 0.000 0.215 254 P C 1.180 178.410 177.300 -0.116 0.000 1.157 254 P CA 1.131 64.118 63.100 -0.189 0.000 0.868 254 P CB 0.091 31.599 31.700 -0.320 0.000 0.788 255 I N -2.939 117.543 120.570 -0.147 0.000 2.252 255 I HA -0.243 3.931 4.170 0.006 0.000 0.245 255 I C 1.898 177.847 176.117 -0.281 0.000 1.102 255 I CA 1.598 62.764 61.300 -0.224 0.000 1.385 255 I CB -0.362 37.452 38.000 -0.309 0.000 1.064 255 I HN -0.042 nan 8.210 nan 0.000 0.414 256 Y N -0.249 120.025 120.300 -0.043 0.000 2.509 256 Y HA 0.144 4.697 4.550 0.006 0.000 0.270 256 Y C 2.148 178.100 175.900 0.086 0.000 1.103 256 Y CA 0.382 58.508 58.100 0.042 0.000 1.278 256 Y CB 0.224 38.750 38.460 0.110 0.000 1.087 256 Y HN -0.056 nan 8.280 nan 0.000 0.542 257 R N -1.533 119.090 120.500 0.205 0.000 2.469 257 R HA 0.293 4.637 4.340 0.006 0.000 0.250 257 R C 0.984 177.336 176.300 0.086 0.000 0.909 257 R CA 0.599 56.799 56.100 0.167 0.000 1.050 257 R CB 1.006 31.435 30.300 0.215 0.000 1.256 257 R HN 0.206 nan 8.270 nan 0.000 0.550 258 G N 1.878 110.701 108.800 0.039 0.000 2.137 258 G HA2 -0.230 3.733 3.960 0.006 0.000 0.237 258 G HA3 -0.230 3.733 3.960 0.006 0.000 0.237 258 G C -0.488 174.416 174.900 0.007 0.000 1.002 258 G CA 0.484 45.588 45.100 0.007 0.000 0.702 258 G HN 0.353 nan 8.290 nan 0.000 0.515 259 D N -2.066 118.332 120.400 -0.004 0.000 2.671 259 D HA 0.482 5.126 4.640 0.006 0.000 0.273 259 D C -0.472 175.798 176.300 -0.050 0.000 1.264 259 D CA -0.616 53.398 54.000 0.024 0.000 0.788 259 D CB 0.553 41.428 40.800 0.125 0.000 1.324 259 D HN -0.062 nan 8.370 nan 0.000 0.424 260 Y N 0.358 120.738 120.300 0.133 0.000 2.314 260 Y HA 0.332 4.886 4.550 0.006 0.000 0.334 260 Y C -1.398 174.541 175.900 0.064 0.000 1.266 260 Y CA -1.173 56.955 58.100 0.045 0.000 1.391 260 Y CB 0.006 38.443 38.460 -0.039 0.000 1.306 260 Y HN 0.075 nan 8.280 nan 0.000 0.558 261 P HA 0.085 nan 4.420 nan 0.000 0.269 261 P C 0.598 177.991 177.300 0.156 0.000 1.215 261 P CA 0.689 63.891 63.100 0.171 0.000 0.780 261 P CB 0.530 32.310 31.700 0.134 0.000 0.898 262 E N 2.330 122.608 120.200 0.131 0.000 2.070 262 E HA -0.194 4.160 4.350 0.006 0.000 0.197 262 E C 1.794 178.461 176.600 0.112 0.000 1.004 262 E CA 1.676 58.141 56.400 0.109 0.000 0.805 262 E CB -1.509 28.244 29.700 0.089 0.000 0.744 262 E HN 0.496 nan 8.360 nan 0.000 0.451 263 L N 0.055 121.363 121.223 0.142 0.000 2.141 263 L HA -0.097 4.247 4.340 0.006 0.000 0.209 263 L C 2.754 179.776 176.870 0.253 0.000 1.094 263 L CA 0.847 55.803 54.840 0.195 0.000 0.763 263 L CB -0.325 41.898 42.059 0.274 0.000 0.908 263 L HN 0.259 nan 8.230 nan 0.000 0.437 264 V N 0.212 120.252 119.914 0.209 0.000 2.307 264 V HA -0.266 3.858 4.120 0.006 0.000 0.245 264 V C 2.445 178.561 176.094 0.036 0.000 1.045 264 V CA 1.468 63.880 62.300 0.187 0.000 1.024 264 V CB -0.259 31.648 31.823 0.141 0.000 0.651 264 V HN 0.334 nan 8.190 nan 0.000 0.449 265 L N -0.108 121.126 121.223 0.019 0.000 2.079 265 L HA -0.241 4.102 4.340 0.006 0.000 0.210 265 L C 2.604 179.431 176.870 -0.073 0.000 1.081 265 L CA 2.091 56.899 54.840 -0.055 0.000 0.752 265 L CB -0.487 41.596 42.059 0.039 0.000 0.896 265 L HN 0.483 nan 8.230 nan 0.000 0.433 266 E N 0.073 120.276 120.200 0.005 0.000 2.077 266 E HA -0.277 4.076 4.350 0.006 0.000 0.193 266 E C 2.031 178.612 176.600 -0.031 0.000 0.989 266 E CA 1.473 57.868 56.400 -0.009 0.000 0.800 266 E CB -0.063 29.653 29.700 0.027 0.000 0.746 266 E HN 0.470 nan 8.360 nan 0.000 0.452 267 F N -0.603 119.248 119.950 -0.164 0.000 2.619 267 F HA 0.349 4.880 4.527 0.006 0.000 0.293 267 F C 1.324 176.938 175.800 -0.309 0.000 1.119 267 F CA 0.824 58.695 58.000 -0.214 0.000 1.445 267 F CB 0.424 39.298 39.000 -0.209 0.000 1.119 267 F HN 0.041 nan 8.300 nan 0.000 0.573 268 A N 0.573 123.004 122.820 -0.649 0.000 2.508 268 A HA 0.219 4.543 4.320 0.006 0.000 0.250 268 A C 1.819 178.871 177.584 -0.887 0.000 1.208 268 A CA 0.047 51.463 52.037 -1.036 0.000 0.960 268 A CB -0.507 17.681 19.000 -1.354 0.000 1.099 268 A HN 0.448 nan 8.150 nan 0.000 0.542 269 R N 0.605 120.737 120.500 -0.613 0.000 2.139 269 R HA -0.190 4.154 4.340 0.006 0.000 0.243 269 R C 1.520 177.499 176.300 -0.535 0.000 1.145 269 R CA 1.889 57.710 56.100 -0.464 0.000 0.976 269 R CB -0.537 29.610 30.300 -0.255 0.000 0.866 269 R HN 0.366 nan 8.270 nan 0.000 0.449 270 E N 0.657 120.380 120.200 -0.796 0.000 2.153 270 E HA -0.188 4.165 4.350 0.006 0.000 0.194 270 E C 0.954 177.091 176.600 -0.771 0.000 0.988 270 E CA 1.295 57.219 56.400 -0.793 0.000 0.811 270 E CB -0.121 28.973 29.700 -1.010 0.000 0.746 270 E HN 0.652 nan 8.360 nan 0.000 0.466 271 Y N -0.401 119.517 120.300 -0.637 0.000 2.503 271 Y HA 0.298 4.852 4.550 0.006 0.000 0.278 271 Y C 0.658 176.365 175.900 -0.321 0.000 1.111 271 Y CA -0.259 57.436 58.100 -0.675 0.000 1.270 271 Y CB -0.162 37.795 38.460 -0.838 0.000 1.063 271 Y HN -0.087 nan 8.280 nan 0.000 0.548 272 L N 2.180 123.234 121.223 -0.282 0.000 2.452 272 L HA 0.180 4.524 4.340 0.006 0.000 0.267 272 L C -2.003 174.817 176.870 -0.083 0.000 1.188 272 L CA -1.902 52.804 54.840 -0.222 0.000 0.821 272 L CB 0.052 41.817 42.059 -0.489 0.000 1.102 272 L HN -0.096 nan 8.230 nan 0.000 0.470 273 P HA -0.038 nan 4.420 nan 0.000 0.267 273 P C 0.081 177.427 177.300 0.077 0.000 1.200 273 P CA -0.094 63.015 63.100 0.015 0.000 0.772 273 P CB 0.636 32.333 31.700 -0.005 0.000 0.855 274 E N 2.223 122.458 120.200 0.057 0.000 2.107 274 E HA -0.161 4.193 4.350 0.006 0.000 0.191 274 E C 0.405 177.028 176.600 0.039 0.000 0.982 274 E CA 1.574 58.011 56.400 0.062 0.000 0.809 274 E CB -0.617 29.094 29.700 0.018 0.000 0.756 274 E HN 0.428 nan 8.360 nan 0.000 0.459 275 N N -0.053 118.650 118.700 0.005 0.000 2.346 275 N HA 0.048 4.792 4.740 0.006 0.000 0.225 275 N C 0.185 175.643 175.510 -0.088 0.000 1.144 275 N CA 0.152 53.166 53.050 -0.061 0.000 0.837 275 N CB -0.002 38.467 38.487 -0.030 0.000 1.069 275 N HN 0.339 nan 8.380 nan 0.000 0.487 276 Y N 0.302 120.556 120.300 -0.076 0.000 2.256 276 Y HA -0.131 4.423 4.550 0.006 0.000 0.288 276 Y C 2.007 177.944 175.900 0.063 0.000 1.155 276 Y CA 1.010 59.016 58.100 -0.156 0.000 1.203 276 Y CB -0.158 38.077 38.460 -0.375 0.000 0.980 276 Y HN -0.074 nan 8.280 nan 0.000 0.530 277 K N 0.479 120.339 120.400 -0.900 0.000 2.283 277 K HA -0.150 4.174 4.320 0.006 0.000 0.202 277 K C 1.035 177.527 176.600 -0.181 0.000 1.048 277 K CA 1.292 57.224 56.287 -0.592 0.000 0.948 277 K CB -0.163 31.937 32.500 -0.667 0.000 0.742 277 K HN 0.344 nan 8.250 nan 0.000 0.458 278 D N 1.279 121.605 120.400 -0.123 0.000 2.265 278 D HA -0.149 4.495 4.640 0.006 0.000 0.208 278 D C 0.852 177.161 176.300 0.017 0.000 0.977 278 D CA 1.012 54.988 54.000 -0.041 0.000 0.871 278 D CB -0.018 40.768 40.800 -0.024 0.000 0.925 278 D HN 0.274 nan 8.370 nan 0.000 0.485 279 D N -0.584 119.868 120.400 0.086 0.000 2.350 279 D HA 0.015 4.659 4.640 0.006 0.000 0.213 279 D C 1.944 178.278 176.300 0.057 0.000 1.031 279 D CA 0.008 54.070 54.000 0.104 0.000 0.861 279 D CB 0.160 41.086 40.800 0.210 0.000 0.926 279 D HN 0.138 nan 8.370 nan 0.000 0.520 280 M N 0.386 120.016 119.600 0.050 0.000 2.229 280 M HA -0.096 4.388 4.480 0.006 0.000 0.264 280 M C 2.268 178.566 176.300 -0.004 0.000 1.063 280 M CA 0.689 55.999 55.300 0.017 0.000 1.114 280 M CB -0.824 31.780 32.600 0.007 0.000 1.387 280 M HN -0.074 nan 8.290 nan 0.000 0.420 281 S N 0.534 116.232 115.700 -0.004 0.000 2.359 281 S HA -0.193 4.281 4.470 0.006 0.000 0.224 281 S C 1.687 176.282 174.600 -0.008 0.000 1.035 281 S CA 1.809 60.005 58.200 -0.006 0.000 1.018 281 S CB 0.019 63.215 63.200 -0.006 0.000 0.876 281 S HN 0.492 nan 8.310 nan 0.000 0.448 282 E N 0.860 121.056 120.200 -0.006 0.000 2.106 282 E HA 0.048 4.402 4.350 0.006 0.000 0.192 282 E C 1.930 178.522 176.600 -0.014 0.000 0.984 282 E CA 1.074 57.468 56.400 -0.010 0.000 0.806 282 E CB -0.287 29.410 29.700 -0.006 0.000 0.750 282 E HN 0.563 nan 8.360 nan 0.000 0.458 283 I N 1.127 121.689 120.570 -0.013 0.000 2.423 283 I HA -0.295 3.879 4.170 0.006 0.000 0.254 283 I C 1.762 177.871 176.117 -0.014 0.000 1.151 283 I CA 1.210 62.505 61.300 -0.008 0.000 1.421 283 I CB -0.162 37.817 38.000 -0.035 0.000 1.079 283 I HN 0.145 nan 8.210 nan 0.000 0.431 284 Q N 0.484 120.265 119.800 -0.032 0.000 2.415 284 Q HA -0.041 4.302 4.340 0.006 0.000 0.206 284 Q C 0.333 176.297 176.000 -0.061 0.000 0.946 284 Q CA -0.157 55.611 55.803 -0.057 0.000 0.951 284 Q CB -0.026 28.690 28.738 -0.036 0.000 1.026 284 Q HN 0.280 nan 8.270 nan 0.000 0.510 285 E N 2.555 122.729 120.200 -0.043 0.000 2.900 285 E HA -0.155 4.199 4.350 0.006 0.000 0.259 285 E C -0.452 176.111 176.600 -0.062 0.000 0.918 285 E CA 0.542 56.913 56.400 -0.050 0.000 0.960 285 E CB 0.328 29.987 29.700 -0.067 0.000 0.908 285 E HN -0.044 nan 8.360 nan 0.000 0.511 286 K N 4.950 125.322 120.400 -0.046 0.000 2.412 286 K HA 0.119 4.443 4.320 0.006 0.000 0.281 286 K C 0.068 176.644 176.600 -0.040 0.000 1.027 286 K CA -0.183 56.081 56.287 -0.039 0.000 0.989 286 K CB 0.106 32.609 32.500 0.005 0.000 0.935 286 K HN 0.598 nan 8.250 nan 0.000 0.475 287 I N 0.572 121.112 120.570 -0.051 0.000 2.607 287 I HA 0.277 4.451 4.170 0.006 0.000 0.305 287 I C 0.101 176.231 176.117 0.021 0.000 0.995 287 I CA -0.806 60.466 61.300 -0.047 0.000 1.148 287 I CB 1.792 39.749 38.000 -0.071 0.000 1.323 287 I HN 0.537 nan 8.210 nan 0.000 0.461 288 D N 3.154 123.559 120.400 0.008 0.000 2.249 288 D HA 0.120 4.763 4.640 0.006 0.000 0.205 288 D C -0.110 176.377 176.300 0.312 0.000 0.962 288 D CA 1.459 55.558 54.000 0.164 0.000 0.860 288 D CB 0.252 41.196 40.800 0.240 0.000 0.955 288 D HN 0.564 nan 8.370 nan 0.000 0.505 289 F N -1.704 118.351 119.950 0.174 0.000 2.719 289 F HA 0.505 5.036 4.527 0.006 0.000 0.309 289 F C -1.575 174.350 175.800 0.208 0.000 1.138 289 F CA -1.394 56.739 58.000 0.222 0.000 0.943 289 F CB 1.008 40.222 39.000 0.357 0.000 1.304 289 F HN -0.404 nan 8.300 nan 0.000 0.445 290 V N 1.633 121.804 119.914 0.429 0.000 2.483 290 V HA 0.807 4.931 4.120 0.006 0.000 0.295 290 V C 0.254 176.640 176.094 0.486 0.000 1.035 290 V CA -0.318 62.173 62.300 0.318 0.000 0.896 290 V CB 1.556 33.550 31.823 0.286 0.000 0.986 290 V HN 1.157 nan 8.190 nan 0.000 0.447 291 G N 4.600 113.592 108.800 0.321 0.000 2.372 291 G HA2 0.681 4.645 3.960 0.006 0.000 0.323 291 G HA3 0.681 4.645 3.960 0.006 0.000 0.323 291 G C -1.062 173.958 174.900 0.199 0.000 1.152 291 G CA -0.513 44.769 45.100 0.303 0.000 0.906 291 G HN 0.572 nan 8.290 nan 0.000 0.460 292 L N 2.453 123.821 121.223 0.241 0.000 2.341 292 L HA 0.418 4.762 4.340 0.006 0.000 0.278 292 L C -0.726 176.279 176.870 0.225 0.000 1.005 292 L CA -1.186 53.814 54.840 0.267 0.000 0.818 292 L CB 1.960 44.187 42.059 0.280 0.000 1.259 292 L HN 0.363 nan 8.230 nan 0.000 0.418 293 N N 2.197 121.032 118.700 0.226 0.000 2.443 293 N HA 0.477 5.221 4.740 0.006 0.000 0.295 293 N C -1.401 174.273 175.510 0.274 0.000 1.076 293 N CA -0.309 52.851 53.050 0.183 0.000 0.919 293 N CB 1.957 40.558 38.487 0.191 0.000 1.176 293 N HN 0.430 nan 8.380 nan 0.000 0.487 294 Y N 1.330 121.634 120.300 0.006 0.000 2.401 294 Y HA 0.326 4.879 4.550 0.006 0.000 0.330 294 Y C -1.079 174.766 175.900 -0.092 0.000 1.071 294 Y CA -0.538 57.616 58.100 0.090 0.000 1.049 294 Y CB 0.732 39.297 38.460 0.175 0.000 1.239 294 Y HN 0.581 nan 8.280 nan 0.000 0.437 295 Y N 1.779 121.699 120.300 -0.632 0.000 2.572 295 Y HA 0.312 4.866 4.550 0.006 0.000 0.274 295 Y C 0.511 176.190 175.900 -0.368 0.000 1.135 295 Y CA 0.422 58.349 58.100 -0.288 0.000 1.230 295 Y CB 1.006 39.437 38.460 -0.047 0.000 1.293 295 Y HN 0.507 nan 8.280 nan 0.000 0.501 296 S N -0.544 114.816 115.700 -0.567 0.000 2.579 296 S HA 0.826 5.300 4.470 0.006 0.000 0.272 296 S C -0.401 174.023 174.600 -0.292 0.000 1.141 296 S CA -0.502 57.530 58.200 -0.280 0.000 0.843 296 S CB 1.954 64.954 63.200 -0.332 0.000 1.122 296 S HN 0.240 nan 8.310 nan 0.000 0.468 297 G N 0.502 109.163 108.800 -0.231 0.000 2.453 297 G HA2 0.708 4.672 3.960 0.006 0.000 0.323 297 G HA3 0.708 4.672 3.960 0.006 0.000 0.323 297 G C -1.395 173.160 174.900 -0.576 0.000 1.198 297 G CA -0.626 44.352 45.100 -0.203 0.000 0.959 297 G HN 0.740 nan 8.290 nan 0.000 0.482 298 H N 0.478 119.482 119.070 -0.110 0.000 2.856 298 H HA 0.292 4.852 4.556 0.006 0.000 0.355 298 H C -1.198 174.141 175.328 0.019 0.000 1.079 298 H CA -0.567 55.529 56.048 0.080 0.000 1.240 298 H CB 2.516 32.477 29.762 0.332 0.000 1.701 298 H HN 0.403 nan 8.280 nan 0.000 0.527 299 L N 4.017 125.333 121.223 0.156 0.000 2.292 299 L HA 0.383 4.727 4.340 0.006 0.000 0.284 299 L C -0.269 176.626 176.870 0.041 0.000 1.065 299 L CA -0.461 54.410 54.840 0.053 0.000 0.806 299 L CB 0.841 42.928 42.059 0.046 0.000 1.175 299 L HN 0.474 nan 8.230 nan 0.000 0.431 300 V N 2.429 122.322 119.914 -0.036 0.000 2.876 300 V HA 0.800 4.923 4.120 0.006 0.000 0.312 300 V C -0.963 175.091 176.094 -0.066 0.000 1.085 300 V CA -0.783 61.442 62.300 -0.125 0.000 0.945 300 V CB 1.762 33.435 31.823 -0.250 0.000 1.017 300 V HN 0.897 nan 8.190 nan 0.000 0.428 301 K N 3.225 123.587 120.400 -0.062 0.000 2.435 301 K HA 0.668 4.992 4.320 0.006 0.000 0.251 301 K C -0.991 175.612 176.600 0.005 0.000 0.954 301 K CA -0.748 55.538 56.287 -0.001 0.000 0.820 301 K CB 2.432 34.943 32.500 0.017 0.000 1.292 301 K HN 0.726 nan 8.250 nan 0.000 0.436 302 F N 2.350 122.262 119.950 -0.063 0.000 2.538 302 F HA 0.173 4.704 4.527 0.006 0.000 0.371 302 F C -0.490 175.279 175.800 -0.051 0.000 1.087 302 F CA 0.454 58.412 58.000 -0.069 0.000 1.250 302 F CB 0.738 39.699 39.000 -0.065 0.000 1.110 302 F HN 0.648 nan 8.300 nan 0.000 0.570 303 D N 8.615 128.450 120.400 -0.942 0.000 2.575 303 D HA 0.264 4.908 4.640 0.006 0.000 0.250 303 D C -2.121 173.652 176.300 -0.878 0.000 1.279 303 D CA -2.120 51.465 54.000 -0.692 0.000 0.925 303 D CB 2.160 42.772 40.800 -0.314 0.000 1.261 303 D HN 0.252 nan 8.370 nan 0.000 0.567 304 P HA -0.015 nan 4.420 nan 0.000 0.230 304 P C 0.313 177.478 177.300 -0.225 0.000 1.158 304 P CA 0.647 63.487 63.100 -0.433 0.000 0.769 304 P CB 0.749 32.396 31.700 -0.087 0.000 0.807 305 D N -0.577 119.705 120.400 -0.197 0.000 2.355 305 D HA 0.135 4.779 4.640 0.006 0.000 0.206 305 D C 1.121 177.364 176.300 -0.096 0.000 1.010 305 D CA 0.194 54.130 54.000 -0.108 0.000 0.875 305 D CB 0.027 40.784 40.800 -0.071 0.000 0.966 305 D HN 0.099 nan 8.370 nan 0.000 0.512 306 A N 1.739 124.480 122.820 -0.132 0.000 2.304 306 A HA 0.479 4.803 4.320 0.006 0.000 0.271 306 A C -2.363 175.174 177.584 -0.077 0.000 1.091 306 A CA -1.018 50.968 52.037 -0.084 0.000 0.812 306 A CB 0.036 18.991 19.000 -0.076 0.000 1.056 306 A HN -0.131 nan 8.150 nan 0.000 0.489 307 P HA 0.428 nan 4.420 nan 0.000 0.276 307 P C 0.261 177.543 177.300 -0.030 0.000 1.243 307 P CA 1.209 64.313 63.100 0.007 0.000 0.768 307 P CB 1.280 33.018 31.700 0.063 0.000 0.856 308 A N 3.586 126.343 122.820 -0.104 0.000 3.469 308 A HA -0.235 4.089 4.320 0.006 0.000 0.244 308 A C 0.852 178.215 177.584 -0.367 0.000 1.181 308 A CA 0.786 52.610 52.037 -0.354 0.000 1.418 308 A CB -2.591 16.240 19.000 -0.281 0.000 1.060 308 A HN 0.543 nan 8.150 nan 0.000 0.897 309 K N -2.323 117.925 120.400 -0.255 0.000 3.069 309 K HA -0.178 4.146 4.320 0.006 0.000 0.267 309 K C -0.313 176.071 176.600 -0.360 0.000 1.082 309 K CA 1.036 57.107 56.287 -0.361 0.000 0.782 309 K CB -2.210 30.105 32.500 -0.309 0.000 1.230 309 K HN 1.080 nan 8.250 nan 0.000 0.488 310 V N 1.040 120.820 119.914 -0.223 0.000 2.577 310 V HA 0.394 4.517 4.120 0.006 0.000 0.303 310 V C -0.007 176.021 176.094 -0.110 0.000 1.042 310 V CA -0.508 61.694 62.300 -0.164 0.000 0.872 310 V CB 2.099 33.858 31.823 -0.106 0.000 0.998 310 V HN 0.366 nan 8.190 nan 0.000 0.423 311 S N 3.772 119.406 115.700 -0.110 0.000 2.599 311 S HA 0.848 5.321 4.470 0.006 0.000 0.294 311 S C -1.015 173.575 174.600 -0.017 0.000 1.094 311 S CA -0.693 57.519 58.200 0.020 0.000 0.931 311 S CB 1.797 65.019 63.200 0.036 0.000 1.093 311 S HN 0.256 nan 8.310 nan 0.000 0.488 312 F N 0.682 120.657 119.950 0.040 0.000 2.385 312 F HA 0.585 5.116 4.527 0.006 0.000 0.336 312 F C 0.082 175.924 175.800 0.070 0.000 1.100 312 F CA -0.923 57.126 58.000 0.082 0.000 1.116 312 F CB 1.321 40.388 39.000 0.111 0.000 1.166 312 F HN 0.328 nan 8.300 nan 0.000 0.511 313 V N 2.086 122.138 119.914 0.230 0.000 2.448 313 V HA 0.210 4.334 4.120 0.006 0.000 0.295 313 V C -0.069 176.123 176.094 0.163 0.000 1.025 313 V CA -1.171 61.221 62.300 0.154 0.000 0.859 313 V CB 1.462 33.339 31.823 0.091 0.000 0.988 313 V HN 0.744 nan 8.190 nan 0.000 0.431 314 E N 5.140 125.424 120.200 0.139 0.000 2.376 314 E HA 0.203 4.557 4.350 0.006 0.000 0.266 314 E C -0.278 176.382 176.600 0.099 0.000 1.009 314 E CA -0.255 56.220 56.400 0.126 0.000 0.902 314 E CB 0.652 30.414 29.700 0.103 0.000 0.972 314 E HN 0.529 nan 8.360 nan 0.000 0.439 315 R N 2.878 123.437 120.500 0.098 0.000 2.668 315 R HA 0.141 4.485 4.340 0.006 0.000 0.279 315 R C -0.696 175.648 176.300 0.074 0.000 0.976 315 R CA -0.822 55.324 56.100 0.077 0.000 0.978 315 R CB 0.926 31.268 30.300 0.070 0.000 1.133 315 R HN 0.468 nan 8.270 nan 0.000 0.484 316 D N 2.815 123.254 120.400 0.064 0.000 2.608 316 D HA 0.174 4.818 4.640 0.006 0.000 0.224 316 D C -0.822 175.518 176.300 0.067 0.000 1.123 316 D CA 0.200 54.237 54.000 0.062 0.000 1.030 316 D CB -0.246 40.585 40.800 0.052 0.000 1.093 316 D HN 0.249 nan 8.370 nan 0.000 0.497 317 L N 2.004 123.275 121.223 0.080 0.000 2.309 317 L HA 0.556 4.900 4.340 0.006 0.000 0.261 317 L C -2.071 174.862 176.870 0.106 0.000 1.021 317 L CA -2.402 52.492 54.840 0.090 0.000 0.823 317 L CB 1.983 44.099 42.059 0.096 0.000 1.366 317 L HN 0.038 nan 8.230 nan 0.000 0.423 318 P HA 0.174 nan 4.420 nan 0.000 0.268 318 P C -1.421 175.985 177.300 0.176 0.000 1.204 318 P CA -0.043 63.145 63.100 0.147 0.000 0.768 318 P CB 0.445 32.243 31.700 0.163 0.000 0.842 319 K N 0.673 121.171 120.400 0.163 0.000 2.340 319 K HA 0.551 4.875 4.320 0.006 0.000 0.244 319 K C 0.529 177.184 176.600 0.092 0.000 0.973 319 K CA -0.779 55.590 56.287 0.137 0.000 0.828 319 K CB 1.525 34.081 32.500 0.093 0.000 1.226 319 K HN 0.433 nan 8.250 nan 0.000 0.437 320 T N -2.214 112.300 114.554 -0.065 0.000 2.833 320 T HA 0.311 4.665 4.350 0.006 0.000 0.292 320 T C 1.234 175.686 174.700 -0.413 0.000 1.031 320 T CA -0.283 61.542 62.100 -0.459 0.000 0.937 320 T CB 0.971 69.413 68.868 -0.711 0.000 1.256 320 T HN 0.527 nan 8.240 nan 0.000 0.551 321 A N -0.036 122.437 122.820 -0.577 0.000 2.172 321 A HA 0.085 4.408 4.320 0.006 0.000 0.216 321 A C 2.094 179.417 177.584 -0.434 0.000 1.154 321 A CA 0.722 52.531 52.037 -0.379 0.000 0.701 321 A CB -0.875 17.923 19.000 -0.335 0.000 0.789 321 A HN 0.722 nan 8.150 nan 0.000 0.465 322 M N -1.635 117.553 119.600 -0.686 0.000 2.556 322 M HA 0.147 4.630 4.480 0.006 0.000 0.245 322 M C 1.552 177.490 176.300 -0.603 0.000 1.128 322 M CA 0.860 55.619 55.300 -0.902 0.000 1.069 322 M CB -0.976 30.322 32.600 -2.171 0.000 1.469 322 M HN 0.739 nan 8.290 nan 0.000 0.494 323 G N -0.185 108.416 108.800 -0.331 0.000 2.159 323 G HA2 -0.195 3.768 3.960 0.006 0.000 0.256 323 G HA3 -0.195 3.768 3.960 0.006 0.000 0.256 323 G C -0.468 174.514 174.900 0.136 0.000 0.977 323 G CA -0.217 44.844 45.100 -0.064 0.000 0.652 323 G HN 0.419 nan 8.290 nan 0.000 0.531 324 W N 1.666 122.970 121.300 0.007 0.000 2.287 324 W HA 0.579 5.243 4.660 0.006 0.000 0.313 324 W C 0.647 177.189 176.519 0.039 0.000 1.267 324 W CA -1.532 55.830 57.345 0.028 0.000 1.201 324 W CB 0.099 29.584 29.460 0.042 0.000 1.196 324 W HN 0.244 nan 8.180 nan 0.000 0.536 325 E N 2.318 122.658 120.200 0.233 0.000 2.376 325 E HA 0.114 4.468 4.350 0.006 0.000 0.266 325 E C -0.182 176.553 176.600 0.225 0.000 1.009 325 E CA -0.039 56.465 56.400 0.173 0.000 0.902 325 E CB 0.703 30.460 29.700 0.094 0.000 0.972 325 E HN 0.217 nan 8.360 nan 0.000 0.439 326 I N 3.776 124.511 120.570 0.274 0.000 2.308 326 I HA 0.058 4.232 4.170 0.006 0.000 0.293 326 I C -0.593 175.677 176.117 0.255 0.000 1.078 326 I CA -0.323 61.195 61.300 0.363 0.000 1.292 326 I CB 0.507 38.759 38.000 0.420 0.000 1.423 326 I HN 0.215 nan 8.210 nan 0.000 0.493 327 V N 8.714 128.803 119.914 0.292 0.000 2.383 327 V HA 0.193 4.317 4.120 0.006 0.000 0.264 327 V C -1.797 174.427 176.094 0.216 0.000 1.001 327 V CA -1.003 61.444 62.300 0.245 0.000 0.828 327 V CB 1.023 33.028 31.823 0.304 0.000 1.069 327 V HN 0.551 nan 8.190 nan 0.000 0.451 328 P HA -0.147 nan 4.420 nan 0.000 0.218 328 P C 1.607 178.797 177.300 -0.183 0.000 1.149 328 P CA 0.992 63.776 63.100 -0.526 0.000 0.817 328 P CB 0.301 31.645 31.700 -0.592 0.000 0.785 329 E N -0.123 120.044 120.200 -0.055 0.000 2.333 329 E HA -0.108 4.246 4.350 0.006 0.000 0.198 329 E C 2.050 178.566 176.600 -0.140 0.000 1.007 329 E CA 1.504 57.888 56.400 -0.027 0.000 0.845 329 E CB -1.555 28.158 29.700 0.021 0.000 0.766 329 E HN 0.211 nan 8.360 nan 0.000 0.507 330 G N 1.882 110.578 108.800 -0.174 0.000 2.462 330 G HA2 -0.222 3.742 3.960 0.006 0.000 0.220 330 G HA3 -0.222 3.742 3.960 0.006 0.000 0.220 330 G C 1.590 176.077 174.900 -0.688 0.000 1.121 330 G CA 0.667 45.502 45.100 -0.442 0.000 0.758 330 G HN 0.351 nan 8.290 nan 0.000 0.559 331 I N -1.060 119.092 120.570 -0.696 0.000 2.500 331 I HA 0.003 4.177 4.170 0.006 0.000 0.252 331 I C 2.329 178.373 176.117 -0.122 0.000 1.142 331 I CA 0.610 61.603 61.300 -0.512 0.000 1.451 331 I CB 0.026 37.980 38.000 -0.077 0.000 1.093 331 I HN 0.342 nan 8.210 nan 0.000 0.430 332 Y N 0.090 120.297 120.300 -0.156 0.000 2.163 332 Y HA -0.320 4.233 4.550 0.006 0.000 0.288 332 Y C 2.254 178.093 175.900 -0.102 0.000 1.136 332 Y CA 1.948 59.993 58.100 -0.091 0.000 1.147 332 Y CB -0.606 37.814 38.460 -0.067 0.000 0.987 332 Y HN 0.336 nan 8.280 nan 0.000 0.509 333 W N 0.701 121.748 121.300 -0.422 0.000 2.335 333 W HA -0.262 4.402 4.660 0.006 0.000 0.311 333 W C 2.117 178.457 176.519 -0.297 0.000 1.213 333 W CA 2.263 59.323 57.345 -0.475 0.000 1.274 333 W CB -0.556 28.503 29.460 -0.669 0.000 1.148 333 W HN 0.228 nan 8.180 nan 0.000 0.498 334 I N 0.293 120.818 120.570 -0.075 0.000 2.394 334 I HA -0.230 3.944 4.170 0.006 0.000 0.251 334 I C 2.244 178.270 176.117 -0.150 0.000 1.136 334 I CA 1.564 62.858 61.300 -0.010 0.000 1.425 334 I CB -0.525 37.646 38.000 0.285 0.000 1.079 334 I HN 0.009 nan 8.210 nan 0.000 0.425 335 L N -0.165 120.940 121.223 -0.197 0.000 2.056 335 L HA -0.164 4.179 4.340 0.006 0.000 0.207 335 L C 2.504 179.190 176.870 -0.307 0.000 1.078 335 L CA 0.955 55.681 54.840 -0.189 0.000 0.749 335 L CB -0.690 41.302 42.059 -0.111 0.000 0.901 335 L HN 0.081 nan 8.230 nan 0.000 0.433 336 K N 0.120 120.224 120.400 -0.494 0.000 2.026 336 K HA -0.138 4.186 4.320 0.006 0.000 0.208 336 K C 2.070 178.399 176.600 -0.451 0.000 1.048 336 K CA 1.102 57.083 56.287 -0.510 0.000 0.929 336 K CB -0.329 31.752 32.500 -0.700 0.000 0.713 336 K HN 0.135 nan 8.250 nan 0.000 0.439 337 K N 1.073 121.105 120.400 -0.613 0.000 2.097 337 K HA -0.086 4.238 4.320 0.006 0.000 0.206 337 K C 2.124 178.599 176.600 -0.209 0.000 1.049 337 K CA 0.660 56.636 56.287 -0.518 0.000 0.933 337 K CB -0.426 31.522 32.500 -0.921 0.000 0.717 337 K HN -0.028 nan 8.250 nan 0.000 0.442 338 V N 1.529 121.297 119.914 -0.244 0.000 2.453 338 V HA -0.219 3.905 4.120 0.006 0.000 0.247 338 V C 2.494 178.452 176.094 -0.227 0.000 1.048 338 V CA 1.851 63.924 62.300 -0.378 0.000 1.049 338 V CB -0.224 31.210 31.823 -0.648 0.000 0.672 338 V HN 0.319 nan 8.190 nan 0.000 0.457 339 K N 0.091 120.364 120.400 -0.212 0.000 2.032 339 K HA -0.282 4.042 4.320 0.006 0.000 0.209 339 K C 2.207 178.701 176.600 -0.177 0.000 1.048 339 K CA 2.319 58.501 56.287 -0.174 0.000 0.927 339 K CB -0.402 31.998 32.500 -0.166 0.000 0.712 339 K HN 0.671 nan 8.250 nan 0.000 0.441 340 E N 0.332 120.415 120.200 -0.195 0.000 2.077 340 E HA -0.225 4.129 4.350 0.006 0.000 0.193 340 E C 1.596 178.071 176.600 -0.208 0.000 0.989 340 E CA 1.485 57.776 56.400 -0.182 0.000 0.800 340 E CB 0.090 29.677 29.700 -0.189 0.000 0.746 340 E HN 0.453 nan 8.360 nan 0.000 0.452 341 E N -1.358 118.690 120.200 -0.254 0.000 2.122 341 E HA -0.093 4.261 4.350 0.006 0.000 0.190 341 E C 1.039 177.179 176.600 -0.766 0.000 0.977 341 E CA 0.818 56.933 56.400 -0.475 0.000 0.820 341 E CB 0.236 29.678 29.700 -0.431 0.000 0.770 341 E HN 0.387 nan 8.360 nan 0.000 0.462 342 Y N -0.876 119.325 120.300 -0.165 0.000 2.448 342 Y HA 0.195 4.749 4.550 0.006 0.000 0.257 342 Y C 0.235 175.847 175.900 -0.479 0.000 1.089 342 Y CA -0.514 57.373 58.100 -0.356 0.000 1.245 342 Y CB 0.410 38.623 38.460 -0.412 0.000 1.282 342 Y HN -0.117 nan 8.280 nan 0.000 0.529 343 N N 1.434 120.013 118.700 -0.202 0.000 2.699 343 N HA -0.133 4.610 4.740 0.006 0.000 0.256 343 N C -2.860 172.538 175.510 -0.187 0.000 0.993 343 N CA 0.156 53.102 53.050 -0.173 0.000 0.759 343 N CB -0.393 38.011 38.487 -0.138 0.000 0.906 343 N HN 0.146 nan 8.380 nan 0.000 0.541 344 P HA 0.108 nan 4.420 nan 0.000 0.269 344 P C -1.756 175.567 177.300 0.038 0.000 1.209 344 P CA -1.008 62.076 63.100 -0.027 0.000 0.776 344 P CB 0.432 32.184 31.700 0.086 0.000 0.876 345 P HA -0.038 nan 4.420 nan 0.000 0.219 345 P C 0.041 177.392 177.300 0.085 0.000 1.150 345 P CA 1.442 64.595 63.100 0.089 0.000 0.814 345 P CB 0.523 32.298 31.700 0.124 0.000 0.787 346 E N -1.310 118.972 120.200 0.136 0.000 2.356 346 E HA 0.501 4.855 4.350 0.006 0.000 0.275 346 E C -1.360 175.322 176.600 0.138 0.000 0.904 346 E CA -0.938 55.518 56.400 0.094 0.000 0.757 346 E CB 2.981 32.766 29.700 0.142 0.000 1.232 346 E HN -0.331 nan 8.360 nan 0.000 0.442 347 V N 1.928 121.843 119.914 0.002 0.000 2.789 347 V HA 0.476 4.600 4.120 0.006 0.000 0.311 347 V C -1.402 174.638 176.094 -0.089 0.000 1.073 347 V CA -0.841 61.507 62.300 0.079 0.000 0.921 347 V CB 1.333 33.190 31.823 0.056 0.000 1.009 347 V HN 0.595 nan 8.190 nan 0.000 0.426 348 Y N 2.517 122.910 120.300 0.156 0.000 2.499 348 Y HA 0.570 5.124 4.550 0.007 0.000 0.347 348 Y C -0.031 175.961 175.900 0.153 0.000 0.987 348 Y CA -1.036 57.123 58.100 0.099 0.000 1.044 348 Y CB 1.951 40.415 38.460 0.006 0.000 1.245 348 Y HN 0.349 nan 8.280 nan 0.000 0.461 349 I N 3.025 123.799 120.570 0.340 0.000 2.308 349 I HA 0.048 4.222 4.170 0.006 0.000 0.293 349 I C 1.098 177.352 176.117 0.228 0.000 1.078 349 I CA 0.147 61.608 61.300 0.268 0.000 1.292 349 I CB 0.523 38.702 38.000 0.298 0.000 1.423 349 I HN 0.822 nan 8.210 nan 0.000 0.493 350 T N 2.495 117.132 114.554 0.139 0.000 3.057 350 T HA 0.230 4.583 4.350 0.006 0.000 0.254 350 T C 0.534 175.244 174.700 0.016 0.000 1.094 350 T CA 0.139 62.224 62.100 -0.026 0.000 1.088 350 T CB 0.341 69.152 68.868 -0.094 0.000 0.934 350 T HN 0.555 nan 8.240 nan 0.000 0.497 351 E N 0.866 121.092 120.200 0.043 0.000 2.335 351 E HA 0.455 4.809 4.350 0.006 0.000 0.280 351 E C -1.444 175.053 176.600 -0.172 0.000 0.918 351 E CA -0.745 55.683 56.400 0.047 0.000 0.765 351 E CB 1.988 31.758 29.700 0.117 0.000 1.218 351 E HN 0.244 nan 8.360 nan 0.000 0.425 352 N N 1.687 120.272 118.700 -0.191 0.000 2.431 352 N HA 0.584 5.328 4.740 0.006 0.000 0.275 352 N C -1.203 174.341 175.510 0.057 0.000 1.091 352 N CA -0.254 52.639 53.050 -0.261 0.000 0.922 352 N CB 2.170 40.663 38.487 0.011 0.000 1.666 352 N HN 0.657 nan 8.380 nan 0.000 0.484 353 G N 0.826 109.720 108.800 0.157 0.000 2.340 353 G HA2 0.707 4.670 3.960 0.006 0.000 0.299 353 G HA3 0.707 4.670 3.960 0.006 0.000 0.299 353 G C -2.123 172.865 174.900 0.146 0.000 1.291 353 G CA -0.018 45.293 45.100 0.352 0.000 0.841 353 G HN 0.761 nan 8.290 nan 0.000 0.500 354 A N -1.480 121.337 122.820 -0.004 0.000 2.574 354 A HA 0.969 5.293 4.320 0.006 0.000 0.297 354 A C -0.323 176.716 177.584 -0.909 0.000 1.062 354 A CA 0.321 52.032 52.037 -0.542 0.000 0.686 354 A CB 1.274 19.656 19.000 -1.030 0.000 1.285 354 A HN 2.428 nan 8.150 nan 0.000 0.403 355 A N 1.028 122.947 122.820 -1.503 0.000 2.301 355 A HA 0.828 5.151 4.320 0.006 0.000 0.298 355 A C -1.068 175.912 177.584 -1.006 0.000 1.185 355 A CA -0.052 51.188 52.037 -1.328 0.000 0.830 355 A CB -0.121 18.022 19.000 -1.429 0.000 1.112 355 A HN 0.855 nan 8.150 nan 0.000 0.508 356 F N 0.048 119.797 119.950 -0.335 0.000 2.599 356 F HA 0.302 4.833 4.527 0.006 0.000 0.311 356 F C -0.274 175.455 175.800 -0.119 0.000 1.076 356 F CA -0.906 56.981 58.000 -0.189 0.000 0.937 356 F CB 1.980 40.902 39.000 -0.130 0.000 1.282 356 F HN 0.496 nan 8.300 nan 0.000 0.460 357 D N 2.127 122.614 120.400 0.145 0.000 2.598 357 D HA 0.040 4.684 4.640 0.006 0.000 0.231 357 D C -0.512 175.847 176.300 0.100 0.000 1.127 357 D CA 0.288 54.338 54.000 0.083 0.000 1.126 357 D CB -0.467 40.372 40.800 0.065 0.000 1.124 357 D HN 0.286 nan 8.370 nan 0.000 0.485 358 D N 0.613 121.088 120.400 0.125 0.000 2.424 358 D HA 0.096 4.740 4.640 0.006 0.000 0.244 358 D C 0.654 177.035 176.300 0.136 0.000 1.134 358 D CA 0.015 54.101 54.000 0.143 0.000 0.881 358 D CB 1.654 42.595 40.800 0.236 0.000 1.191 358 D HN 0.068 nan 8.370 nan 0.000 0.445 359 V N -0.664 119.264 119.914 0.023 0.000 2.735 359 V HA 0.480 4.604 4.120 0.006 0.000 0.310 359 V C -0.194 175.780 176.094 -0.200 0.000 1.061 359 V CA -1.016 61.256 62.300 -0.047 0.000 0.913 359 V CB 1.877 33.690 31.823 -0.017 0.000 1.005 359 V HN 0.183 nan 8.190 nan 0.000 0.428 360 V N 4.736 124.461 119.914 -0.315 0.000 2.408 360 V HA 0.407 4.531 4.120 0.006 0.000 0.267 360 V C 0.954 176.931 176.094 -0.194 0.000 1.047 360 V CA 0.349 62.427 62.300 -0.370 0.000 0.937 360 V CB 0.761 32.305 31.823 -0.464 0.000 0.999 360 V HN 1.199 nan 8.190 nan 0.000 0.472 361 S N 3.539 119.144 115.700 -0.159 0.000 2.655 361 S HA 0.186 4.660 4.470 0.006 0.000 0.265 361 S C 1.161 175.727 174.600 -0.056 0.000 1.240 361 S CA -0.231 57.932 58.200 -0.061 0.000 0.986 361 S CB 0.639 63.859 63.200 0.033 0.000 0.985 361 S HN 0.868 nan 8.310 nan 0.000 0.562 362 E N 0.460 120.647 120.200 -0.021 0.000 2.333 362 E HA -0.210 4.144 4.350 0.006 0.000 0.198 362 E C 0.629 177.218 176.600 -0.018 0.000 1.007 362 E CA 1.285 57.672 56.400 -0.021 0.000 0.845 362 E CB -0.617 29.078 29.700 -0.010 0.000 0.766 362 E HN 0.775 nan 8.360 nan 0.000 0.507 363 D N 0.357 120.756 120.400 -0.002 0.000 2.363 363 D HA 0.033 4.676 4.640 0.006 0.000 0.226 363 D C 1.351 177.633 176.300 -0.029 0.000 1.020 363 D CA 0.610 54.613 54.000 0.006 0.000 0.892 363 D CB -0.008 40.831 40.800 0.064 0.000 0.900 363 D HN 0.343 nan 8.370 nan 0.000 0.531 364 G N 0.032 108.791 108.800 -0.069 0.000 2.148 364 G HA2 -0.323 3.640 3.960 0.006 0.000 0.254 364 G HA3 -0.323 3.640 3.960 0.006 0.000 0.254 364 G C 0.229 175.043 174.900 -0.143 0.000 0.981 364 G CA 0.120 45.161 45.100 -0.098 0.000 0.670 364 G HN 0.501 nan 8.290 nan 0.000 0.528 365 R N -1.360 119.018 120.500 -0.204 0.000 2.902 365 R HA 0.711 5.055 4.340 0.006 0.000 0.258 365 R C -0.722 175.287 176.300 -0.485 0.000 1.071 365 R CA -0.854 55.061 56.100 -0.308 0.000 1.024 365 R CB 2.188 32.287 30.300 -0.334 0.000 1.184 365 R HN 0.100 nan 8.270 nan 0.000 0.492 366 V N 2.588 122.230 119.914 -0.453 0.000 2.349 366 V HA 0.195 4.319 4.120 0.006 0.000 0.284 366 V C -0.569 175.345 176.094 -0.300 0.000 1.014 366 V CA -0.763 61.317 62.300 -0.367 0.000 0.826 366 V CB 1.121 32.817 31.823 -0.212 0.000 1.009 366 V HN 0.670 nan 8.190 nan 0.000 0.431 367 H N 4.130 123.180 119.070 -0.033 0.000 2.745 367 H HA 0.199 4.759 4.556 0.006 0.000 0.235 367 H C 0.092 175.386 175.328 -0.057 0.000 1.815 367 H CA -0.564 55.467 56.048 -0.029 0.000 1.321 367 H CB 0.087 29.829 29.762 -0.033 0.000 1.716 367 H HN 0.753 nan 8.280 nan 0.000 0.546 368 D N 0.829 121.241 120.400 0.019 0.000 2.896 368 D HA -0.041 4.603 4.640 0.006 0.000 0.240 368 D C 1.292 177.510 176.300 -0.136 0.000 1.193 368 D CA -0.465 53.494 54.000 -0.069 0.000 0.983 368 D CB 0.573 41.348 40.800 -0.040 0.000 1.074 368 D HN 0.160 nan 8.370 nan 0.000 0.496 369 Q N 1.865 121.589 119.800 -0.127 0.000 2.197 369 Q HA -0.269 4.075 4.340 0.006 0.000 0.207 369 Q C 1.298 177.138 176.000 -0.268 0.000 0.984 369 Q CA 2.128 57.828 55.803 -0.171 0.000 0.869 369 Q CB -0.233 28.430 28.738 -0.125 0.000 0.906 369 Q HN 0.505 nan 8.270 nan 0.000 0.426 370 N N -0.169 118.288 118.700 -0.404 0.000 2.149 370 N HA -0.236 4.508 4.740 0.006 0.000 0.188 370 N C 1.590 176.702 175.510 -0.662 0.000 1.019 370 N CA 1.859 54.499 53.050 -0.683 0.000 0.857 370 N CB -0.601 37.142 38.487 -1.241 0.000 0.997 370 N HN 0.364 nan 8.380 nan 0.000 0.426 371 R N 0.342 120.537 120.500 -0.508 0.000 2.127 371 R HA 0.214 4.558 4.340 0.006 0.000 0.217 371 R C 2.034 178.309 176.300 -0.042 0.000 1.074 371 R CA 0.378 56.457 56.100 -0.035 0.000 0.991 371 R CB -0.159 30.204 30.300 0.105 0.000 0.895 371 R HN 0.205 nan 8.270 nan 0.000 0.450 372 I N 1.441 121.867 120.570 -0.240 0.000 2.163 372 I HA -0.302 3.872 4.170 0.006 0.000 0.243 372 I C 1.469 177.285 176.117 -0.502 0.000 1.085 372 I CA 1.463 62.418 61.300 -0.575 0.000 1.347 372 I CB -0.331 37.242 38.000 -0.711 0.000 1.044 372 I HN 0.215 nan 8.210 nan 0.000 0.408 373 D N -0.046 120.205 120.400 -0.248 0.000 2.117 373 D HA -0.232 4.412 4.640 0.006 0.000 0.197 373 D C 1.913 178.259 176.300 0.076 0.000 0.987 373 D CA 1.306 55.244 54.000 -0.102 0.000 0.829 373 D CB -0.441 40.325 40.800 -0.056 0.000 0.961 373 D HN 0.350 nan 8.370 nan 0.000 0.460 374 Y N 1.360 121.712 120.300 0.088 0.000 2.128 374 Y HA -0.175 4.379 4.550 0.006 0.000 0.284 374 Y C 2.192 178.316 175.900 0.375 0.000 1.154 374 Y CA 1.423 59.709 58.100 0.311 0.000 1.149 374 Y CB -0.410 38.300 38.460 0.416 0.000 0.976 374 Y HN -0.087 nan 8.280 nan 0.000 0.505 375 L N 0.156 121.663 121.223 0.473 0.000 2.005 375 L HA -0.227 4.117 4.340 0.006 0.000 0.207 375 L C 2.606 179.721 176.870 0.408 0.000 1.072 375 L CA 1.912 57.043 54.840 0.484 0.000 0.744 375 L CB -0.700 41.612 42.059 0.423 0.000 0.895 375 L HN 0.132 nan 8.230 nan 0.000 0.433 376 K N 0.466 120.986 120.400 0.199 0.000 2.059 376 K HA -0.263 4.060 4.320 0.006 0.000 0.212 376 K C 2.088 178.831 176.600 0.239 0.000 1.050 376 K CA 1.799 58.290 56.287 0.340 0.000 0.927 376 K CB -0.176 32.412 32.500 0.147 0.000 0.714 376 K HN 0.295 nan 8.250 nan 0.000 0.447 377 A N 0.178 123.080 122.820 0.136 0.000 1.933 377 A HA -0.172 4.152 4.320 0.006 0.000 0.218 377 A C 1.692 179.274 177.584 -0.003 0.000 1.175 377 A CA 1.777 53.832 52.037 0.031 0.000 0.628 377 A CB -0.736 18.227 19.000 -0.061 0.000 0.814 377 A HN 0.494 nan 8.150 nan 0.000 0.444 378 H N -0.731 118.397 119.070 0.097 0.000 2.372 378 H HA 0.127 4.687 4.556 0.006 0.000 0.301 378 H C 1.872 177.353 175.328 0.255 0.000 1.065 378 H CA 1.497 57.650 56.048 0.174 0.000 1.364 378 H CB -0.137 29.755 29.762 0.216 0.000 1.406 378 H HN 0.431 nan 8.280 nan 0.000 0.521 379 I N 0.088 120.871 120.570 0.355 0.000 2.286 379 I HA -0.214 3.960 4.170 0.006 0.000 0.248 379 I C 2.623 178.977 176.117 0.395 0.000 1.115 379 I CA 1.298 62.764 61.300 0.277 0.000 1.392 379 I CB -0.383 37.733 38.000 0.194 0.000 1.065 379 I HN 0.382 nan 8.210 nan 0.000 0.418 380 G N -0.163 108.807 108.800 0.285 0.000 2.418 380 G HA2 -0.222 3.742 3.960 0.006 0.000 0.217 380 G HA3 -0.222 3.742 3.960 0.006 0.000 0.217 380 G C 1.577 176.637 174.900 0.267 0.000 1.158 380 G CA 0.352 45.590 45.100 0.231 0.000 0.771 380 G HN 0.279 nan 8.290 nan 0.000 0.545 381 Q N 0.423 120.341 119.800 0.197 0.000 2.167 381 Q HA 0.048 4.392 4.340 0.006 0.000 0.202 381 Q C 2.947 179.097 176.000 0.250 0.000 0.970 381 Q CA 1.227 57.128 55.803 0.165 0.000 0.855 381 Q CB -0.557 28.239 28.738 0.097 0.000 0.911 381 Q HN 0.460 nan 8.270 nan 0.000 0.438 382 A N -0.093 122.910 122.820 0.306 0.000 1.933 382 A HA -0.182 4.142 4.320 0.006 0.000 0.218 382 A C 1.872 179.564 177.584 0.180 0.000 1.175 382 A CA 1.253 53.476 52.037 0.310 0.000 0.628 382 A CB -0.999 18.274 19.000 0.455 0.000 0.814 382 A HN 0.548 nan 8.150 nan 0.000 0.444 383 W N 0.874 122.139 121.300 -0.059 0.000 2.355 383 W HA -0.173 4.491 4.660 0.006 0.000 0.309 383 W C 2.183 178.547 176.519 -0.258 0.000 1.206 383 W CA 2.108 59.167 57.345 -0.476 0.000 1.284 383 W CB -0.079 29.099 29.460 -0.471 0.000 1.145 383 W HN 0.274 nan 8.180 nan 0.000 0.502 384 K N 0.279 120.708 120.400 0.049 0.000 2.063 384 K HA -0.232 4.092 4.320 0.006 0.000 0.208 384 K C 2.146 178.688 176.600 -0.097 0.000 1.048 384 K CA 1.901 58.107 56.287 -0.134 0.000 0.928 384 K CB -0.578 31.898 32.500 -0.040 0.000 0.713 384 K HN 0.179 nan 8.250 nan 0.000 0.442 385 A N 1.366 124.258 122.820 0.120 0.000 1.908 385 A HA -0.156 4.168 4.320 0.006 0.000 0.218 385 A C 2.087 179.599 177.584 -0.119 0.000 1.181 385 A CA 1.525 53.613 52.037 0.084 0.000 0.627 385 A CB -0.562 18.466 19.000 0.047 0.000 0.818 385 A HN 0.373 nan 8.150 nan 0.000 0.445 386 I N -0.455 119.972 120.570 -0.238 0.000 2.286 386 I HA -0.267 3.907 4.170 0.006 0.000 0.248 386 I C 2.477 178.358 176.117 -0.394 0.000 1.115 386 I CA 1.143 62.251 61.300 -0.320 0.000 1.392 386 I CB -0.300 37.421 38.000 -0.465 0.000 1.065 386 I HN 0.331 nan 8.210 nan 0.000 0.418 387 Q N 0.660 120.117 119.800 -0.571 0.000 2.224 387 Q HA -0.162 4.182 4.340 0.006 0.000 0.203 387 Q C 1.316 177.139 176.000 -0.296 0.000 0.970 387 Q CA 1.246 56.719 55.803 -0.551 0.000 0.865 387 Q CB -0.327 27.928 28.738 -0.805 0.000 0.922 387 Q HN 0.589 nan 8.270 nan 0.000 0.445 388 E N -0.788 119.288 120.200 -0.206 0.000 2.419 388 E HA 0.252 4.606 4.350 0.006 0.000 0.190 388 E C 0.443 176.976 176.600 -0.111 0.000 1.040 388 E CA 0.271 56.602 56.400 -0.115 0.000 0.900 388 E CB 0.323 30.006 29.700 -0.030 0.000 1.054 388 E HN 0.439 nan 8.360 nan 0.000 0.462 389 G N 0.453 109.173 108.800 -0.132 0.000 2.179 389 G HA2 -0.247 3.717 3.960 0.006 0.000 0.220 389 G HA3 -0.247 3.717 3.960 0.006 0.000 0.220 389 G C 0.365 175.204 174.900 -0.102 0.000 0.990 389 G CA -0.187 44.848 45.100 -0.109 0.000 0.646 389 G HN 0.166 nan 8.290 nan 0.000 0.517 390 V N 2.958 122.805 119.914 -0.112 0.000 2.572 390 V HA 0.361 4.485 4.120 0.006 0.000 0.291 390 V C -0.953 175.098 176.094 -0.071 0.000 1.039 390 V CA -0.418 61.824 62.300 -0.097 0.000 1.055 390 V CB 1.270 33.031 31.823 -0.104 0.000 0.969 390 V HN 0.239 nan 8.190 nan 0.000 0.482 391 P HA 0.134 nan 4.420 nan 0.000 0.225 391 P C -0.439 176.831 177.300 -0.050 0.000 1.768 391 P CA -0.356 62.718 63.100 -0.043 0.000 0.943 391 P CB 0.176 31.857 31.700 -0.032 0.000 1.936 392 L N 1.882 123.098 121.223 -0.012 0.000 2.369 392 L HA 0.137 4.481 4.340 0.006 0.000 0.279 392 L C 1.185 178.081 176.870 0.044 0.000 1.108 392 L CA 0.641 55.499 54.840 0.030 0.000 0.852 392 L CB 0.489 42.650 42.059 0.170 0.000 1.169 392 L HN -0.128 nan 8.230 nan 0.000 0.452 393 K N 3.739 123.929 120.400 -0.348 0.000 2.354 393 K HA 0.476 4.799 4.320 0.006 0.000 0.194 393 K C 0.451 176.515 176.600 -0.894 0.000 1.038 393 K CA 0.520 56.495 56.287 -0.520 0.000 1.052 393 K CB 0.839 32.883 32.500 -0.760 0.000 0.861 393 K HN 0.758 nan 8.250 nan 0.000 0.535 394 G N 0.073 108.319 108.800 -0.923 0.000 2.523 394 G HA2 0.381 4.345 3.960 0.006 0.000 0.291 394 G HA3 0.381 4.345 3.960 0.006 0.000 0.291 394 G C -2.321 172.413 174.900 -0.277 0.000 1.450 394 G CA -0.650 43.805 45.100 -1.076 0.000 0.790 394 G HN -0.004 nan 8.290 nan 0.000 0.496 395 Y N 0.017 120.056 120.300 -0.435 0.000 2.396 395 Y HA 0.750 5.304 4.550 0.006 0.000 0.332 395 Y C -1.966 173.939 175.900 0.008 0.000 1.034 395 Y CA -1.568 56.568 58.100 0.059 0.000 1.057 395 Y CB 1.664 40.264 38.460 0.234 0.000 1.220 395 Y HN 0.444 nan 8.280 nan 0.000 0.440 396 F N 5.430 125.218 119.950 -0.269 0.000 2.467 396 F HA 0.554 5.084 4.527 0.006 0.000 0.336 396 F C -0.468 175.153 175.800 -0.297 0.000 1.123 396 F CA -1.181 56.737 58.000 -0.137 0.000 0.964 396 F CB 1.703 40.643 39.000 -0.100 0.000 1.136 396 F HN 0.216 nan 8.300 nan 0.000 0.447 397 V N 3.649 123.579 119.914 0.028 0.000 2.508 397 V HA -0.034 4.090 4.120 0.006 0.000 0.281 397 V C -0.334 175.851 176.094 0.152 0.000 1.041 397 V CA -0.598 61.706 62.300 0.007 0.000 1.016 397 V CB 0.772 32.503 31.823 -0.152 0.000 0.984 397 V HN 0.729 nan 8.190 nan 0.000 0.478 398 W N 5.839 127.182 121.300 0.071 0.000 2.316 398 W HA 0.570 5.234 4.660 0.006 0.000 0.308 398 W C -0.066 176.584 176.519 0.219 0.000 1.106 398 W CA -0.064 57.365 57.345 0.139 0.000 1.262 398 W CB 1.543 31.112 29.460 0.182 0.000 1.233 398 W HN 0.622 nan 8.180 nan 0.000 0.447 399 S N 4.272 119.827 115.700 -0.241 0.000 2.661 399 S HA 0.296 4.770 4.470 0.006 0.000 0.285 399 S C 0.390 174.813 174.600 -0.295 0.000 1.138 399 S CA -0.709 57.062 58.200 -0.716 0.000 0.855 399 S CB 1.467 63.794 63.200 -1.455 0.000 1.136 399 S HN 0.512 nan 8.310 nan 0.000 0.484 400 L N 2.476 123.551 121.223 -0.247 0.000 2.012 400 L HA 0.295 4.639 4.340 0.006 0.000 0.210 400 L C -0.106 176.686 176.870 -0.131 0.000 1.073 400 L CA 1.990 56.759 54.840 -0.118 0.000 0.748 400 L CB -0.483 41.527 42.059 -0.082 0.000 0.891 400 L HN 0.631 nan 8.230 nan 0.000 0.431 401 L N -0.240 120.872 121.223 -0.186 0.000 2.381 401 L HA 0.372 4.716 4.340 0.006 0.000 0.268 401 L C -0.641 176.163 176.870 -0.111 0.000 0.997 401 L CA -1.274 53.488 54.840 -0.130 0.000 0.818 401 L CB 1.422 43.417 42.059 -0.106 0.000 1.310 401 L HN -0.145 nan 8.230 nan 0.000 0.416 402 D N 2.834 123.189 120.400 -0.075 0.000 2.506 402 D HA 0.114 4.758 4.640 0.006 0.000 0.234 402 D C -0.357 176.016 176.300 0.122 0.000 1.143 402 D CA 0.654 54.656 54.000 0.003 0.000 0.871 402 D CB 0.432 41.158 40.800 -0.122 0.000 1.190 402 D HN 0.688 nan 8.370 nan 0.000 0.459 403 N N -0.183 118.644 118.700 0.211 0.000 3.364 403 N HA 0.170 4.914 4.740 0.006 0.000 0.294 403 N C -1.114 174.482 175.510 0.143 0.000 1.562 403 N CA -0.798 52.392 53.050 0.234 0.000 0.862 403 N CB 0.558 39.068 38.487 0.037 0.000 1.691 403 N HN 0.218 nan 8.380 nan 0.000 0.572 404 F N 1.694 121.487 119.950 -0.262 0.000 2.487 404 F HA 0.173 4.704 4.527 0.007 0.000 0.364 404 F C 0.718 176.078 175.800 -0.733 0.000 1.126 404 F CA -0.246 57.260 58.000 -0.822 0.000 1.135 404 F CB 0.370 38.878 39.000 -0.819 0.000 1.127 404 F HN 0.543 nan 8.300 nan 0.000 0.559 405 E N 7.389 127.054 120.200 -0.891 0.000 2.392 405 E HA 0.162 4.515 4.350 0.006 0.000 0.307 405 E C -0.177 175.995 176.600 -0.713 0.000 1.505 405 E CA -0.102 55.912 56.400 -0.643 0.000 1.716 405 E CB -0.616 28.990 29.700 -0.156 0.000 1.450 405 E HN 0.730 nan 8.360 nan 0.000 0.484 406 W N 0.637 121.331 121.300 -1.011 0.000 2.152 406 W HA -0.468 4.196 4.660 0.006 0.000 0.285 406 W C 1.727 178.024 176.519 -0.369 0.000 1.275 406 W CA 0.765 57.644 57.345 -0.777 0.000 1.220 406 W CB -1.650 27.554 29.460 -0.427 0.000 0.889 406 W HN 0.308 nan 8.180 nan 0.000 0.529 407 A N 0.173 123.261 122.820 0.447 0.000 2.216 407 A HA -0.085 4.238 4.320 0.006 0.000 0.214 407 A C 1.559 179.233 177.584 0.149 0.000 1.160 407 A CA 1.796 54.085 52.037 0.421 0.000 0.725 407 A CB -0.514 18.805 19.000 0.533 0.000 0.784 407 A HN 0.454 nan 8.150 nan 0.000 0.472 408 E N -0.704 119.504 120.200 0.012 0.000 2.447 408 E HA 0.234 4.588 4.350 0.006 0.000 0.195 408 E C 1.418 177.914 176.600 -0.173 0.000 1.028 408 E CA 0.607 56.979 56.400 -0.046 0.000 0.876 408 E CB -0.206 29.482 29.700 -0.021 0.000 0.885 408 E HN 0.628 nan 8.360 nan 0.000 0.500 409 G N 1.260 109.795 108.800 -0.441 0.000 2.569 409 G HA2 -0.349 3.615 3.960 0.006 0.000 0.259 409 G HA3 -0.349 3.615 3.960 0.006 0.000 0.259 409 G C 0.326 174.891 174.900 -0.557 0.000 1.263 409 G CA 0.340 45.105 45.100 -0.558 0.000 0.928 409 G HN 0.295 nan 8.290 nan 0.000 0.572 410 Y N 1.621 121.862 120.300 -0.099 0.000 2.529 410 Y HA 0.218 4.771 4.550 0.006 0.000 0.290 410 Y C 2.968 178.853 175.900 -0.026 0.000 1.177 410 Y CA 1.259 59.294 58.100 -0.109 0.000 1.305 410 Y CB -0.037 38.232 38.460 -0.318 0.000 1.047 410 Y HN 0.644 nan 8.280 nan 0.000 0.522 411 S N -0.717 115.015 115.700 0.054 0.000 2.500 411 S HA -0.055 4.419 4.470 0.006 0.000 0.239 411 S C 0.503 175.107 174.600 0.008 0.000 0.989 411 S CA 0.515 58.739 58.200 0.040 0.000 0.951 411 S CB -0.118 63.089 63.200 0.012 0.000 0.759 411 S HN 0.010 nan 8.310 nan 0.000 0.523 412 K N 1.844 122.247 120.400 0.005 0.000 2.450 412 K HA 0.412 4.736 4.320 0.006 0.000 0.257 412 K C -0.944 175.686 176.600 0.049 0.000 0.953 412 K CA -0.195 56.075 56.287 -0.028 0.000 0.844 412 K CB 1.687 34.183 32.500 -0.007 0.000 1.103 412 K HN 0.271 nan 8.250 nan 0.000 0.429 413 R N 2.584 123.055 120.500 -0.048 0.000 2.229 413 R HA 0.349 4.693 4.340 0.006 0.000 0.332 413 R C 0.115 176.367 176.300 -0.079 0.000 0.989 413 R CA -0.265 55.836 56.100 0.002 0.000 0.842 413 R CB 0.496 30.780 30.300 -0.026 0.000 1.119 413 R HN 0.483 nan 8.270 nan 0.000 0.456 414 F N 0.302 120.270 119.950 0.030 0.000 2.682 414 F HA 0.230 4.761 4.527 0.006 0.000 0.308 414 F C 1.599 177.404 175.800 0.008 0.000 1.093 414 F CA -0.317 57.728 58.000 0.076 0.000 1.244 414 F CB 0.877 40.037 39.000 0.267 0.000 1.052 414 F HN 0.620 nan 8.300 nan 0.000 0.573 415 G N 0.966 109.824 108.800 0.097 0.000 2.594 415 G HA2 0.281 4.244 3.960 0.006 0.000 0.243 415 G HA3 0.281 4.244 3.960 0.006 0.000 0.243 415 G C 0.996 175.912 174.900 0.027 0.000 1.229 415 G CA -0.351 44.751 45.100 0.003 0.000 0.843 415 G HN 0.403 nan 8.290 nan 0.000 0.578 416 I N -1.693 118.878 120.570 0.002 0.000 3.883 416 I HA 0.320 4.494 4.170 0.006 0.000 0.326 416 I C -0.354 175.750 176.117 -0.022 0.000 1.283 416 I CA -0.143 61.167 61.300 0.016 0.000 1.161 416 I CB 0.164 38.185 38.000 0.036 0.000 1.012 416 I HN -0.003 nan 8.210 nan 0.000 0.421 417 V N 1.220 121.114 119.914 -0.033 0.000 2.487 417 V HA 0.307 4.430 4.120 0.006 0.000 0.298 417 V C -0.895 175.193 176.094 -0.010 0.000 1.028 417 V CA -0.705 61.571 62.300 -0.040 0.000 0.860 417 V CB 1.671 33.454 31.823 -0.066 0.000 0.991 417 V HN 0.187 nan 8.190 nan 0.000 0.427 418 Y N 4.591 124.824 120.300 -0.113 0.000 2.309 418 Y HA 0.548 5.102 4.550 0.006 0.000 0.327 418 Y C -0.143 175.649 175.900 -0.179 0.000 1.172 418 Y CA -0.047 57.977 58.100 -0.128 0.000 1.280 418 Y CB 1.384 39.773 38.460 -0.119 0.000 1.234 418 Y HN 0.397 nan 8.280 nan 0.000 0.512 419 V N 6.333 125.917 119.914 -0.550 0.000 2.378 419 V HA 0.147 4.271 4.120 0.006 0.000 0.288 419 V C -0.738 174.852 176.094 -0.841 0.000 1.016 419 V CA -0.999 60.960 62.300 -0.568 0.000 0.840 419 V CB 1.397 32.843 31.823 -0.628 0.000 0.994 419 V HN 0.717 nan 8.190 nan 0.000 0.431 420 D N 3.685 123.900 120.400 -0.309 0.000 2.365 420 D HA 0.165 4.809 4.640 0.006 0.000 0.237 420 D C 0.439 176.580 176.300 -0.266 0.000 1.190 420 D CA -0.086 53.816 54.000 -0.164 0.000 0.867 420 D CB 0.815 41.657 40.800 0.071 0.000 1.050 420 D HN 0.490 nan 8.370 nan 0.000 0.491 421 Y N 1.550 121.792 120.300 -0.098 0.000 2.571 421 Y HA -0.111 4.443 4.550 0.006 0.000 0.294 421 Y C 2.588 178.428 175.900 -0.099 0.000 1.141 421 Y CA 0.809 58.821 58.100 -0.147 0.000 1.308 421 Y CB -0.298 38.005 38.460 -0.262 0.000 1.002 421 Y HN 0.440 nan 8.280 nan 0.000 0.551 422 S N -1.225 114.512 115.700 0.063 0.000 2.453 422 S HA -0.113 4.361 4.470 0.006 0.000 0.231 422 S C 1.645 176.254 174.600 0.014 0.000 1.005 422 S CA 1.369 59.591 58.200 0.036 0.000 0.949 422 S CB -0.617 62.604 63.200 0.034 0.000 0.774 422 S HN 0.507 nan 8.310 nan 0.000 0.510 423 T N -4.193 110.361 114.554 0.001 0.000 3.041 423 T HA 0.291 4.645 4.350 0.006 0.000 0.276 423 T C 0.505 175.194 174.700 -0.019 0.000 0.948 423 T CA 0.191 62.286 62.100 -0.009 0.000 0.885 423 T CB 0.164 69.025 68.868 -0.011 0.000 1.175 423 T HN 0.125 nan 8.240 nan 0.000 0.529 424 Q N 0.123 119.904 119.800 -0.032 0.000 2.305 424 Q HA -0.175 4.169 4.340 0.006 0.000 0.203 424 Q C 0.151 176.116 176.000 -0.058 0.000 0.663 424 Q CA 1.210 56.986 55.803 -0.046 0.000 1.389 424 Q CB -1.708 27.021 28.738 -0.015 0.000 1.566 424 Q HN 0.814 nan 8.270 nan 0.000 0.755 425 K N 1.434 121.805 120.400 -0.048 0.000 2.524 425 K HA 0.104 4.428 4.320 0.006 0.000 0.279 425 K C -0.189 176.386 176.600 -0.041 0.000 0.993 425 K CA 0.368 56.633 56.287 -0.038 0.000 1.030 425 K CB 0.455 32.942 32.500 -0.023 0.000 0.891 425 K HN -0.062 nan 8.250 nan 0.000 0.488 426 R N 3.773 124.249 120.500 -0.039 0.000 2.368 426 R HA 0.425 4.769 4.340 0.006 0.000 0.302 426 R C -0.695 175.597 176.300 -0.014 0.000 1.002 426 R CA -0.243 55.837 56.100 -0.033 0.000 0.929 426 R CB 0.902 31.173 30.300 -0.048 0.000 1.073 426 R HN 0.518 nan 8.270 nan 0.000 0.464 427 I N 2.843 123.420 120.570 0.013 0.000 2.439 427 I HA 0.221 4.395 4.170 0.006 0.000 0.283 427 I C -0.503 175.591 176.117 -0.040 0.000 1.023 427 I CA -1.124 60.169 61.300 -0.013 0.000 1.100 427 I CB 1.958 39.931 38.000 -0.045 0.000 1.238 427 I HN 0.216 nan 8.210 nan 0.000 0.445 428 V N 6.923 126.776 119.914 -0.101 0.000 2.509 428 V HA -0.024 4.099 4.120 0.006 0.000 0.297 428 V C 0.810 176.753 176.094 -0.251 0.000 1.014 428 V CA 0.093 62.241 62.300 -0.254 0.000 1.127 428 V CB -0.320 31.187 31.823 -0.526 0.000 0.925 428 V HN 0.668 nan 8.190 nan 0.000 0.480 429 K N 3.371 123.666 120.400 -0.173 0.000 2.120 429 K HA 0.165 4.489 4.320 0.006 0.000 0.245 429 K C 0.655 177.220 176.600 -0.059 0.000 1.024 429 K CA -0.704 55.534 56.287 -0.082 0.000 0.906 429 K CB 0.424 32.919 32.500 -0.008 0.000 1.051 429 K HN 0.515 nan 8.250 nan 0.000 0.491 430 D N 0.417 120.866 120.400 0.081 0.000 2.178 430 D HA -0.140 4.504 4.640 0.006 0.000 0.201 430 D C 1.886 178.315 176.300 0.215 0.000 0.980 430 D CA 1.480 55.621 54.000 0.236 0.000 0.842 430 D CB -0.222 40.714 40.800 0.226 0.000 0.948 430 D HN 0.539 nan 8.370 nan 0.000 0.472 431 S N -0.316 115.460 115.700 0.127 0.000 2.399 431 S HA -0.092 4.382 4.470 0.006 0.000 0.231 431 S C 2.197 176.970 174.600 0.290 0.000 1.022 431 S CA 1.251 59.567 58.200 0.194 0.000 0.983 431 S CB -0.805 62.460 63.200 0.108 0.000 0.803 431 S HN 0.257 nan 8.310 nan 0.000 0.480 432 G N 0.491 109.351 108.800 0.100 0.000 2.414 432 G HA2 -0.090 3.874 3.960 0.006 0.000 0.215 432 G HA3 -0.090 3.874 3.960 0.006 0.000 0.215 432 G C 1.187 176.119 174.900 0.052 0.000 1.188 432 G CA 0.803 45.920 45.100 0.028 0.000 0.783 432 G HN 0.552 nan 8.290 nan 0.000 0.537 433 Y N -0.718 119.676 120.300 0.156 0.000 2.165 433 Y HA -0.101 4.452 4.550 0.006 0.000 0.286 433 Y C 2.467 178.452 175.900 0.141 0.000 1.155 433 Y CA 0.728 58.896 58.100 0.114 0.000 1.164 433 Y CB -0.845 37.673 38.460 0.097 0.000 0.978 433 Y HN 0.433 nan 8.280 nan 0.000 0.513 434 W N -0.575 120.835 121.300 0.184 0.000 2.355 434 W HA -0.311 4.353 4.660 0.006 0.000 0.309 434 W C 2.397 178.963 176.519 0.079 0.000 1.206 434 W CA 1.936 59.347 57.345 0.109 0.000 1.284 434 W CB -0.998 28.527 29.460 0.108 0.000 1.145 434 W HN 0.146 nan 8.180 nan 0.000 0.502 435 Y N 1.102 121.495 120.300 0.154 0.000 2.207 435 Y HA -0.242 4.311 4.550 0.006 0.000 0.287 435 Y C 2.844 178.569 175.900 -0.292 0.000 1.156 435 Y CA 2.163 60.175 58.100 -0.147 0.000 1.182 435 Y CB -1.212 37.331 38.460 0.139 0.000 0.979 435 Y HN 0.022 nan 8.280 nan 0.000 0.521 436 S N -0.036 115.573 115.700 -0.151 0.000 2.374 436 S HA -0.310 4.164 4.470 0.006 0.000 0.227 436 S C 2.020 176.417 174.600 -0.338 0.000 1.037 436 S CA 1.963 60.031 58.200 -0.221 0.000 1.024 436 S CB -0.701 62.480 63.200 -0.032 0.000 0.861 436 S HN 0.740 nan 8.310 nan 0.000 0.456 437 N N 0.188 118.689 118.700 -0.331 0.000 2.106 437 N HA -0.071 4.673 4.740 0.006 0.000 0.188 437 N C 1.586 176.756 175.510 -0.566 0.000 1.029 437 N CA 1.718 54.543 53.050 -0.376 0.000 0.848 437 N CB -0.388 37.908 38.487 -0.318 0.000 1.007 437 N HN 0.256 nan 8.380 nan 0.000 0.423 438 V N 0.039 119.446 119.914 -0.845 0.000 2.282 438 V HA -0.245 3.879 4.120 0.006 0.000 0.249 438 V C 2.317 177.719 176.094 -1.155 0.000 1.057 438 V CA 1.651 63.325 62.300 -1.043 0.000 1.032 438 V CB -0.640 30.401 31.823 -1.302 0.000 0.645 438 V HN 0.232 nan 8.190 nan 0.000 0.447 439 V N 0.221 119.403 119.914 -1.220 0.000 2.255 439 V HA -0.305 3.819 4.120 0.006 0.000 0.247 439 V C 2.937 178.705 176.094 -0.542 0.000 1.051 439 V CA 2.841 64.500 62.300 -1.067 0.000 1.018 439 V CB -1.345 30.041 31.823 -0.727 0.000 0.641 439 V HN 0.683 nan 8.190 nan 0.000 0.445 440 K N 0.518 120.675 120.400 -0.404 0.000 2.044 440 K HA -0.249 4.075 4.320 0.006 0.000 0.210 440 K C 1.697 178.185 176.600 -0.186 0.000 1.049 440 K CA 2.151 58.300 56.287 -0.230 0.000 0.927 440 K CB -1.099 31.285 32.500 -0.193 0.000 0.713 440 K HN 0.627 nan 8.250 nan 0.000 0.443 441 N N 0.729 119.284 118.700 -0.242 0.000 2.521 441 N HA -0.070 4.673 4.740 0.006 0.000 0.188 441 N C 0.320 175.771 175.510 -0.098 0.000 1.146 441 N CA 0.666 53.618 53.050 -0.163 0.000 0.893 441 N CB -0.096 38.276 38.487 -0.191 0.000 0.975 441 N HN 0.589 nan 8.380 nan 0.000 0.451 442 N N 0.264 118.896 118.700 -0.114 0.000 2.716 442 N HA -0.190 4.554 4.740 0.006 0.000 0.250 442 N C 0.022 175.664 175.510 0.220 0.000 1.033 442 N CA 1.152 54.290 53.050 0.146 0.000 0.727 442 N CB -1.100 37.547 38.487 0.266 0.000 0.950 442 N HN 0.541 nan 8.380 nan 0.000 0.541 443 G N -2.014 106.751 108.800 -0.059 0.000 2.333 443 G HA2 0.348 4.311 3.960 0.006 0.000 0.288 443 G HA3 0.348 4.311 3.960 0.006 0.000 0.288 443 G C -1.433 173.366 174.900 -0.168 0.000 1.286 443 G CA -0.493 44.655 45.100 0.079 0.000 0.865 443 G HN 0.270 nan 8.290 nan 0.000 0.506 444 L N 0.677 121.845 121.223 -0.091 0.000 2.334 444 L HA 0.801 5.145 4.340 0.006 0.000 0.275 444 L C 0.934 177.724 176.870 -0.134 0.000 1.036 444 L CA -0.519 54.240 54.840 -0.136 0.000 0.807 444 L CB 1.213 43.244 42.059 -0.046 0.000 1.231 444 L HN 1.022 nan 8.230 nan 0.000 0.438 445 E N 0.000 120.135 120.200 -0.109 0.000 2.725 445 E HA 0.000 4.354 4.350 0.006 0.000 0.291 445 E CA 0.000 56.352 56.400 -0.079 0.000 0.976 445 E CB 0.000 29.656 29.700 -0.073 0.000 0.812 445 E HN 0.000 nan 8.360 nan 0.000 0.440