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 2wbg_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 0.000 175.866 176.094 -0.379 0.000 1.182 3 V CA 0.000 62.179 62.300 -0.202 0.000 1.235 3 V CB 0.000 31.752 31.823 -0.118 0.000 1.184 4 K N 1.114 121.223 120.400 -0.484 0.000 2.621 4 K HA 0.596 4.919 4.320 0.006 0.000 0.233 4 K C -1.024 175.380 176.600 -0.328 0.000 0.972 4 K CA -0.581 55.120 56.287 -0.977 0.000 0.988 4 K CB 2.052 33.543 32.500 -1.682 0.000 1.187 4 K HN 0.643 nan 8.250 nan 0.000 0.471 5 K N 3.021 123.436 120.400 0.026 0.000 2.183 5 K HA 0.403 4.727 4.320 0.006 0.000 0.274 5 K C -0.620 176.190 176.600 0.350 0.000 1.009 5 K CA -0.575 55.844 56.287 0.219 0.000 0.888 5 K CB 0.258 32.845 32.500 0.145 0.000 1.078 5 K HN 0.303 nan 8.250 nan 0.000 0.459 6 F N 3.503 123.548 119.950 0.158 0.000 2.375 6 F HA 0.396 4.927 4.527 0.006 0.000 0.313 6 F C -1.363 174.464 175.800 0.045 0.000 1.176 6 F CA -1.862 56.147 58.000 0.016 0.000 1.142 6 F CB 0.167 38.944 39.000 -0.373 0.000 1.275 6 F HN 0.473 nan 8.300 nan 0.000 0.544 7 P HA 0.201 nan 4.420 nan 0.000 0.269 7 P C -0.637 176.789 177.300 0.211 0.000 1.215 7 P CA -0.082 63.109 63.100 0.152 0.000 0.780 7 P CB 0.125 31.906 31.700 0.136 0.000 0.898 8 E N 0.843 121.132 120.200 0.148 0.000 2.452 8 E HA 0.348 4.702 4.350 0.006 0.000 0.261 8 E C 1.386 178.075 176.600 0.149 0.000 0.987 8 E CA 0.175 56.660 56.400 0.142 0.000 0.926 8 E CB -1.101 nan 29.700 nan 0.000 0.934 8 E HN 0.898 nan 8.360 nan 0.000 0.452 9 G N 0.955 109.845 108.800 0.151 0.000 2.184 9 G HA2 -0.238 3.726 3.960 0.006 0.000 0.264 9 G HA3 -0.238 3.726 3.960 0.006 0.000 0.264 9 G C 0.308 175.269 174.900 0.102 0.000 0.975 9 G CA 0.231 45.401 45.100 0.116 0.000 0.642 9 G HN 1.309 nan 8.290 nan 0.000 0.536 10 F N 0.474 120.420 119.950 -0.007 0.000 2.629 10 F HA 0.438 4.969 4.527 0.007 0.000 0.377 10 F C 0.589 176.223 175.800 -0.277 0.000 1.101 10 F CA -0.245 57.668 58.000 -0.145 0.000 1.301 10 F CB 0.436 39.343 39.000 -0.155 0.000 1.062 10 F HN 0.114 nan 8.300 nan 0.000 0.583 11 L N 7.451 128.109 121.223 -0.942 0.000 2.272 11 L HA 0.345 4.689 4.340 0.006 0.000 0.289 11 L C -1.633 174.766 176.870 -0.784 0.000 1.032 11 L CA -0.338 54.143 54.840 -0.598 0.000 0.810 11 L CB 0.578 42.425 42.059 -0.352 0.000 1.205 11 L HN 0.575 nan 8.230 nan 0.000 0.422 12 W N 4.624 125.768 121.300 -0.260 0.000 2.349 12 W HA 0.717 5.381 4.660 0.006 0.000 0.309 12 W C 0.517 176.868 176.519 -0.280 0.000 1.083 12 W CA -0.466 56.769 57.345 -0.184 0.000 1.224 12 W CB 1.840 31.199 29.460 -0.168 0.000 1.256 12 W HN 0.705 nan 8.180 nan 0.000 0.461 13 G N 0.996 109.699 108.800 -0.163 0.000 2.733 13 G HA2 0.759 4.723 3.960 0.006 0.000 0.288 13 G HA3 0.759 4.723 3.960 0.006 0.000 0.288 13 G C -1.306 173.710 174.900 0.193 0.000 1.373 13 G CA -0.926 44.012 45.100 -0.270 0.000 0.895 13 G HN 0.596 nan 8.290 nan 0.000 0.479 14 V N -3.139 116.983 119.914 0.347 0.000 3.040 14 V HA 0.979 5.103 4.120 0.006 0.000 0.312 14 V C -0.035 176.322 176.094 0.439 0.000 1.115 14 V CA -0.869 61.636 62.300 0.342 0.000 0.998 14 V CB 1.281 33.244 31.823 0.234 0.000 1.042 14 V HN 1.744 nan 8.190 nan 0.000 0.433 15 A N 1.685 124.648 122.820 0.238 0.000 2.401 15 A HA 1.042 5.366 4.320 0.006 0.000 0.310 15 A C -0.102 177.367 177.584 -0.192 0.000 1.075 15 A CA -0.000 52.125 52.037 0.147 0.000 0.746 15 A CB 1.952 21.143 19.000 0.318 0.000 1.277 15 A HN 1.924 nan 8.150 nan 0.000 0.425 16 T N -2.043 112.437 114.554 -0.123 0.000 2.778 16 T HA 0.887 5.240 4.350 0.006 0.000 0.293 16 T C -0.484 174.199 174.700 -0.028 0.000 1.144 16 T CA -0.155 61.765 62.100 -0.300 0.000 1.010 16 T CB 1.477 70.261 68.868 -0.140 0.000 1.325 16 T HN 2.206 nan 8.240 nan 0.000 0.515 17 A N 0.437 123.216 122.820 -0.067 0.000 2.475 17 A HA 0.733 5.057 4.320 0.006 0.000 0.301 17 A C 1.145 178.707 177.584 -0.037 0.000 1.059 17 A CA -0.126 51.772 52.037 -0.231 0.000 0.710 17 A CB 1.425 19.948 19.000 -0.795 0.000 1.288 17 A HN 1.449 nan 8.150 nan 0.000 0.408 18 S N 1.004 116.765 115.700 0.103 0.000 2.351 18 S HA -0.278 4.196 4.470 0.006 0.000 0.220 18 S C 1.703 176.418 174.600 0.190 0.000 1.035 18 S CA 2.107 60.459 58.200 0.252 0.000 1.031 18 S CB -0.898 62.542 63.200 0.400 0.000 0.928 18 S HN 0.969 nan 8.310 nan 0.000 0.433 19 Y N 2.591 122.948 120.300 0.094 0.000 2.274 19 Y HA -0.045 4.509 4.550 0.006 0.000 0.290 19 Y C 2.605 178.420 175.900 -0.142 0.000 1.145 19 Y CA 1.639 59.757 58.100 0.030 0.000 1.203 19 Y CB -0.424 38.114 38.460 0.130 0.000 0.984 19 Y HN 0.366 nan 8.280 nan 0.000 0.533 20 Q N -0.453 119.243 119.800 -0.174 0.000 2.297 20 Q HA -0.038 4.306 4.340 0.006 0.000 0.204 20 Q C 1.855 177.802 176.000 -0.089 0.000 0.962 20 Q CA 1.677 57.339 55.803 -0.235 0.000 0.879 20 Q CB 0.077 28.616 28.738 -0.331 0.000 0.947 20 Q HN 0.772 nan 8.270 nan 0.000 0.462 21 I N -4.458 116.075 120.570 -0.061 0.000 4.471 21 I HA 0.168 4.342 4.170 0.006 0.000 0.326 21 I C 1.469 177.643 176.117 0.094 0.000 1.300 21 I CA 0.014 61.321 61.300 0.012 0.000 1.237 21 I CB 0.273 38.232 38.000 -0.068 0.000 1.195 21 I HN -0.126 nan 8.210 nan 0.000 0.427 22 E N 2.441 122.694 120.200 0.089 0.000 2.051 22 E HA 0.207 4.561 4.350 0.006 0.000 0.189 22 E C 1.379 178.029 176.600 0.084 0.000 0.979 22 E CA 0.845 57.368 56.400 0.204 0.000 0.803 22 E CB -0.160 29.676 29.700 0.227 0.000 0.761 22 E HN 0.618 nan 8.360 nan 0.000 0.451 23 G N 0.688 109.439 108.800 -0.082 0.000 2.752 23 G HA2 -0.328 3.636 3.960 0.006 0.000 0.234 23 G HA3 -0.328 3.636 3.960 0.006 0.000 0.234 23 G C 0.110 174.899 174.900 -0.185 0.000 1.367 23 G CA -0.197 44.824 45.100 -0.132 0.000 0.879 23 G HN 0.251 nan 8.290 nan 0.000 0.563 24 S N -0.308 115.279 115.700 -0.188 0.000 3.631 24 S HA -0.160 4.314 4.470 0.006 0.000 0.366 24 S C -0.381 173.986 174.600 -0.390 0.000 0.993 24 S CA 1.353 59.366 58.200 -0.312 0.000 1.167 24 S CB -0.637 62.265 63.200 -0.496 0.000 0.909 24 S HN 0.990 nan 8.310 nan 0.000 0.478 25 P HA -0.005 nan 4.420 nan 0.000 0.223 25 P C 0.787 177.966 177.300 -0.202 0.000 1.151 25 P CA 0.853 63.867 63.100 -0.143 0.000 0.787 25 P CB 0.056 31.774 31.700 0.030 0.000 0.788 26 L N -1.575 119.508 121.223 -0.234 0.000 2.857 26 L HA 0.362 4.706 4.340 0.006 0.000 0.249 26 L C 1.021 177.782 176.870 -0.182 0.000 1.172 26 L CA -0.637 54.077 54.840 -0.209 0.000 0.980 26 L CB -0.031 41.898 42.059 -0.217 0.000 1.299 26 L HN -0.181 nan 8.230 nan 0.000 0.535 27 A N -0.071 122.589 122.820 -0.266 0.000 2.445 27 A HA 0.149 4.473 4.320 0.006 0.000 0.242 27 A C 0.509 178.017 177.584 -0.127 0.000 1.075 27 A CA -0.010 51.886 52.037 -0.235 0.000 0.777 27 A CB 0.013 18.733 19.000 -0.467 0.000 1.013 27 A HN 0.508 nan 8.150 nan 0.000 0.493 28 D N 0.558 120.939 120.400 -0.031 0.000 2.708 28 D HA -0.196 4.448 4.640 0.006 0.000 0.236 28 D C 1.024 177.340 176.300 0.027 0.000 1.146 28 D CA 2.374 56.392 54.000 0.030 0.000 0.662 28 D CB -1.454 39.408 40.800 0.104 0.000 1.059 28 D HN 1.927 nan 8.370 nan 0.000 0.428 29 G N -1.410 107.391 108.800 0.002 0.000 2.176 29 G HA2 -0.166 3.798 3.960 0.006 0.000 0.253 29 G HA3 -0.166 3.798 3.960 0.006 0.000 0.253 29 G C 0.574 175.482 174.900 0.013 0.000 0.979 29 G CA 0.658 45.765 45.100 0.012 0.000 0.641 29 G HN 1.294 nan 8.290 nan 0.000 0.530 30 A N 0.393 123.211 122.820 -0.003 0.000 2.531 30 A HA 0.593 4.917 4.320 0.006 0.000 0.236 30 A C 1.246 178.819 177.584 -0.018 0.000 1.062 30 A CA 1.179 53.221 52.037 0.008 0.000 0.760 30 A CB 0.282 19.265 19.000 -0.027 0.000 0.995 30 A HN 1.820 nan 8.150 nan 0.000 0.501 31 G N 1.055 109.859 108.800 0.007 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 0.222 175.106 174.900 -0.027 0.000 1.189 31 G CA -0.883 44.209 45.100 -0.014 0.000 0.859 31 G HN 0.766 nan 8.290 nan 0.000 0.542 32 M N 1.055 120.626 119.600 -0.048 0.000 2.252 32 M HA 0.152 4.636 4.480 0.006 0.000 0.333 32 M C 1.006 177.361 176.300 0.091 0.000 1.111 32 M CA 0.113 55.376 55.300 -0.063 0.000 1.140 32 M CB 0.753 33.289 32.600 -0.107 0.000 1.538 32 M HN 0.643 nan 8.290 nan 0.000 0.448 33 S N 2.361 118.159 115.700 0.163 0.000 2.745 33 S HA 0.472 4.946 4.470 0.006 0.000 0.292 33 S C 0.913 175.673 174.600 0.267 0.000 1.133 33 S CA -1.002 57.337 58.200 0.232 0.000 0.998 33 S CB 0.772 64.147 63.200 0.291 0.000 1.087 33 S HN 0.788 nan 8.310 nan 0.000 0.551 34 I N -3.206 117.521 120.570 0.261 0.000 2.614 34 I HA 0.105 4.278 4.170 0.006 0.000 0.258 34 I C 1.551 177.690 176.117 0.037 0.000 1.189 34 I CA 0.700 62.119 61.300 0.198 0.000 1.462 34 I CB -0.361 37.695 38.000 0.094 0.000 1.092 34 I HN 0.613 nan 8.210 nan 0.000 0.442 35 W N 0.986 122.295 121.300 0.015 0.000 2.518 35 W HA -0.041 4.623 4.660 0.006 0.000 0.273 35 W C 2.653 179.103 176.519 -0.115 0.000 1.247 35 W CA 1.366 58.613 57.345 -0.163 0.000 1.288 35 W CB -0.303 28.799 29.460 -0.597 0.000 1.107 35 W HN 0.269 nan 8.180 nan 0.000 0.586 36 H N -0.036 119.113 119.070 0.131 0.000 2.321 36 H HA -0.193 4.367 4.556 0.007 0.000 0.300 36 H C 2.387 177.855 175.328 0.234 0.000 1.087 36 H CA 3.063 59.293 56.048 0.304 0.000 1.319 36 H CB -0.336 29.552 29.762 0.209 0.000 1.379 36 H HN 0.005 nan 8.280 nan 0.000 0.501 37 T N -2.297 112.304 114.554 0.079 0.000 2.857 37 T HA -0.161 4.193 4.350 0.006 0.000 0.266 37 T C 2.009 176.723 174.700 0.024 0.000 1.048 37 T CA 1.040 63.090 62.100 -0.083 0.000 1.139 37 T CB -0.835 67.840 68.868 -0.322 0.000 0.874 37 T HN 0.291 nan 8.240 nan 0.000 0.455 38 F N 3.319 123.199 119.950 -0.117 0.000 2.102 38 F HA -0.071 4.460 4.527 0.006 0.000 0.298 38 F C 2.727 178.487 175.800 -0.067 0.000 1.105 38 F CA 1.682 59.573 58.000 -0.182 0.000 1.239 38 F CB -0.531 38.170 39.000 -0.499 0.000 0.991 38 F HN 0.330 nan 8.300 nan 0.000 0.474 39 S N -1.503 114.280 115.700 0.138 0.000 2.453 39 S HA -0.181 4.293 4.470 0.006 0.000 0.231 39 S C 1.764 176.289 174.600 -0.125 0.000 1.005 39 S CA 1.072 59.337 58.200 0.108 0.000 0.949 39 S CB -0.984 62.444 63.200 0.380 0.000 0.774 39 S HN 0.551 nan 8.310 nan 0.000 0.510 40 H N 1.240 120.237 119.070 -0.122 0.000 2.543 40 H HA 0.210 4.769 4.556 0.006 0.000 0.269 40 H C -0.181 175.060 175.328 -0.145 0.000 1.005 40 H CA 0.559 56.511 56.048 -0.160 0.000 1.146 40 H CB -0.005 29.593 29.762 -0.273 0.000 1.353 40 H HN 0.383 nan 8.280 nan 0.000 0.595 41 T N 3.625 118.114 114.554 -0.109 0.000 2.744 41 T HA 0.200 4.554 4.350 0.006 0.000 0.291 41 T C -2.311 172.293 174.700 -0.159 0.000 0.957 41 T CA -1.430 60.589 62.100 -0.137 0.000 1.002 41 T CB 1.673 70.423 68.868 -0.196 0.000 0.919 41 T HN 0.081 nan 8.240 nan 0.000 0.468 42 P HA 0.243 nan 4.420 nan 0.000 0.265 42 P C 1.098 178.337 177.300 -0.102 0.000 1.193 42 P CA 0.764 63.814 63.100 -0.085 0.000 0.765 42 P CB 0.351 32.021 31.700 -0.050 0.000 0.823 43 G N 2.960 111.707 108.800 -0.089 0.000 2.234 43 G HA2 -0.264 3.700 3.960 0.006 0.000 0.235 43 G HA3 -0.264 3.700 3.960 0.006 0.000 0.235 43 G C 1.188 176.023 174.900 -0.108 0.000 0.997 43 G CA 0.004 45.058 45.100 -0.077 0.000 0.623 43 G HN 0.478 nan 8.290 nan 0.000 0.514 44 N N -0.095 118.473 118.700 -0.219 0.000 2.376 44 N HA 0.207 4.951 4.740 0.006 0.000 0.177 44 N C 0.538 175.991 175.510 -0.095 0.000 1.024 44 N CA 1.408 54.249 53.050 -0.349 0.000 0.893 44 N CB 0.444 38.274 38.487 -1.094 0.000 0.980 44 N HN 0.447 nan 8.380 nan 0.000 0.439 45 V N 1.225 121.130 119.914 -0.015 0.000 2.709 45 V HA 0.220 4.344 4.120 0.006 0.000 0.308 45 V C 0.075 176.207 176.094 0.063 0.000 1.062 45 V CA -1.208 61.164 62.300 0.120 0.000 0.901 45 V CB 2.684 34.652 31.823 0.242 0.000 1.003 45 V HN -0.071 nan 8.190 nan 0.000 0.425 46 K N 3.528 123.960 120.400 0.053 0.000 2.524 46 K HA 0.035 4.358 4.320 0.006 0.000 0.279 46 K C 0.653 177.273 176.600 0.033 0.000 0.993 46 K CA 0.459 56.764 56.287 0.030 0.000 1.030 46 K CB -0.015 32.494 32.500 0.015 0.000 0.891 46 K HN 0.773 nan 8.250 nan 0.000 0.488 47 N N 1.055 119.772 118.700 0.028 0.000 2.778 47 N HA -0.209 4.535 4.740 0.006 0.000 0.249 47 N C 0.608 176.139 175.510 0.035 0.000 1.069 47 N CA 1.349 54.419 53.050 0.033 0.000 0.831 47 N CB -1.384 37.130 38.487 0.044 0.000 1.142 47 N HN 1.036 nan 8.380 nan 0.000 0.573 48 G N -0.318 108.499 108.800 0.029 0.000 2.179 48 G HA2 -0.314 3.650 3.960 0.006 0.000 0.257 48 G HA3 -0.314 3.650 3.960 0.006 0.000 0.257 48 G C -0.265 174.656 174.900 0.035 0.000 1.010 48 G CA 0.529 45.635 45.100 0.011 0.000 0.736 48 G HN 0.515 nan 8.290 nan 0.000 0.513 49 D N 0.663 121.127 120.400 0.108 0.000 2.423 49 D HA 0.516 5.160 4.640 0.006 0.000 0.238 49 D C 1.145 177.587 176.300 0.238 0.000 1.142 49 D CA 1.357 55.483 54.000 0.208 0.000 0.884 49 D CB 1.157 42.106 40.800 0.249 0.000 1.199 49 D HN 0.619 nan 8.370 nan 0.000 0.438 50 T N -2.927 111.695 114.554 0.114 0.000 2.838 50 T HA 0.590 4.944 4.350 0.006 0.000 0.292 50 T C 0.804 175.232 174.700 -0.453 0.000 1.113 50 T CA -0.888 61.121 62.100 -0.152 0.000 1.008 50 T CB 1.506 70.201 68.868 -0.290 0.000 1.259 50 T HN 0.175 nan 8.240 nan 0.000 0.520 51 G N -0.113 108.293 108.800 -0.656 0.000 3.327 51 G HA2 0.177 4.141 3.960 0.006 0.000 0.240 51 G HA3 0.177 4.141 3.960 0.006 0.000 0.240 51 G C 0.490 175.135 174.900 -0.424 0.000 1.222 51 G CA -0.201 44.333 45.100 -0.942 0.000 0.871 51 G HN 0.742 nan 8.290 nan 0.000 0.525 52 D N 0.219 120.546 120.400 -0.121 0.000 2.149 52 D HA -0.109 4.534 4.640 0.006 0.000 0.198 52 D C 2.331 178.590 176.300 -0.068 0.000 0.990 52 D CA 1.049 55.047 54.000 -0.004 0.000 0.839 52 D CB 0.329 41.180 40.800 0.086 0.000 0.948 52 D HN 0.312 nan 8.370 nan 0.000 0.460 53 V N -0.809 119.051 119.914 -0.090 0.000 3.058 53 V HA 0.391 4.515 4.120 0.006 0.000 0.233 53 V C 1.250 177.297 176.094 -0.078 0.000 1.255 53 V CA 0.555 62.809 62.300 -0.077 0.000 1.267 53 V CB -0.114 31.663 31.823 -0.076 0.000 1.049 53 V HN 0.303 nan 8.190 nan 0.000 0.486 54 A N 0.282 123.034 122.820 -0.113 0.000 5.382 54 A HA -0.372 3.952 4.320 0.006 0.000 0.307 54 A C 1.376 178.985 177.584 0.041 0.000 1.937 54 A CA 1.779 53.804 52.037 -0.021 0.000 0.715 54 A CB -2.038 16.963 19.000 0.002 0.000 1.293 54 A HN 0.711 nan 8.150 nan 0.000 0.374 55 C N -0.021 119.360 119.300 0.136 0.000 2.673 55 C HA 0.458 4.922 4.460 0.006 0.000 0.274 55 C C 1.065 176.128 174.990 0.122 0.000 1.276 55 C CA 1.032 60.141 59.018 0.151 0.000 1.701 55 C CB -1.232 26.592 27.740 0.139 0.000 1.836 55 C HN 1.085 nan 8.230 nan 0.000 0.596 56 D N 0.129 120.594 120.400 0.108 0.000 2.811 56 D HA -0.272 4.372 4.640 0.006 0.000 0.231 56 D C 0.696 177.107 176.300 0.186 0.000 1.157 56 D CA 1.084 55.152 54.000 0.115 0.000 0.716 56 D CB -1.540 39.298 40.800 0.064 0.000 1.077 56 D HN 0.753 nan 8.370 nan 0.000 0.428 57 H N -1.493 117.665 119.070 0.147 0.000 2.489 57 H HA -0.130 4.430 4.556 0.007 0.000 0.293 57 H C 1.703 177.257 175.328 0.377 0.000 1.066 57 H CA 1.980 58.162 56.048 0.223 0.000 1.305 57 H CB -0.174 29.720 29.762 0.220 0.000 1.386 57 H HN 0.475 nan 8.280 nan 0.000 0.551 58 Y N 0.457 120.872 120.300 0.193 0.000 2.256 58 Y HA -0.200 4.354 4.550 0.006 0.000 0.288 58 Y C 1.574 177.599 175.900 0.208 0.000 1.155 58 Y CA 1.801 59.915 58.100 0.022 0.000 1.203 58 Y CB -0.023 38.307 38.460 -0.216 0.000 0.980 58 Y HN 0.344 nan 8.280 nan 0.000 0.530 59 N N -0.668 118.152 118.700 0.199 0.000 2.414 59 N HA 0.064 4.808 4.740 0.006 0.000 0.177 59 N C 0.942 176.422 175.510 -0.051 0.000 1.062 59 N CA 0.486 53.596 53.050 0.100 0.000 0.890 59 N CB 0.088 38.621 38.487 0.077 0.000 1.070 59 N HN 0.362 nan 8.380 nan 0.000 0.454 60 R N 0.924 121.382 120.500 -0.069 0.000 2.427 60 R HA 0.127 4.471 4.340 0.006 0.000 0.262 60 R C 1.584 177.674 176.300 -0.350 0.000 0.943 60 R CA -0.287 55.686 56.100 -0.213 0.000 1.081 60 R CB -0.072 30.179 30.300 -0.082 0.000 1.166 60 R HN 0.355 nan 8.270 nan 0.000 0.534 61 W N 1.577 122.619 121.300 -0.431 0.000 2.321 61 W HA -0.231 4.431 4.660 0.005 0.000 0.306 61 W C 1.220 177.549 176.519 -0.316 0.000 1.217 61 W CA 0.944 57.888 57.345 -0.668 0.000 1.257 61 W CB -0.737 28.279 29.460 -0.740 0.000 1.145 61 W HN 0.016 nan 8.180 nan 0.000 0.509 62 K N 1.267 120.970 120.400 -1.161 0.000 2.057 62 K HA -0.262 4.062 4.320 0.006 0.000 0.207 62 K C 2.344 178.691 176.600 -0.422 0.000 1.049 62 K CA 2.119 57.871 56.287 -0.893 0.000 0.931 62 K CB -0.453 31.306 32.500 -1.235 0.000 0.714 62 K HN 0.228 nan 8.250 nan 0.000 0.440 63 E N 0.315 120.280 120.200 -0.392 0.000 2.077 63 E HA -0.220 4.134 4.350 0.006 0.000 0.193 63 E C 1.240 177.746 176.600 -0.156 0.000 0.989 63 E CA 1.577 57.839 56.400 -0.230 0.000 0.800 63 E CB 0.013 29.597 29.700 -0.193 0.000 0.746 63 E HN 0.313 nan 8.360 nan 0.000 0.452 64 D N 0.695 121.020 120.400 -0.125 0.000 2.117 64 D HA -0.156 4.488 4.640 0.006 0.000 0.197 64 D C 2.083 178.308 176.300 -0.126 0.000 0.987 64 D CA 1.048 55.009 54.000 -0.064 0.000 0.829 64 D CB -0.217 40.649 40.800 0.109 0.000 0.961 64 D HN 0.339 nan 8.370 nan 0.000 0.460 65 I N 0.903 121.395 120.570 -0.129 0.000 2.315 65 I HA -0.208 3.966 4.170 0.006 0.000 0.248 65 I C 2.144 178.189 176.117 -0.119 0.000 1.117 65 I CA 0.980 62.188 61.300 -0.154 0.000 1.404 65 I CB -0.200 37.757 38.000 -0.072 0.000 1.071 65 I HN -0.035 nan 8.210 nan 0.000 0.419 66 E N 0.839 120.970 120.200 -0.115 0.000 2.204 66 E HA -0.192 4.162 4.350 0.006 0.000 0.195 66 E C 2.206 178.758 176.600 -0.080 0.000 0.990 66 E CA 1.070 57.414 56.400 -0.094 0.000 0.821 66 E CB 0.013 29.649 29.700 -0.107 0.000 0.750 66 E HN 0.526 nan 8.360 nan 0.000 0.477 67 I N 0.588 121.104 120.570 -0.091 0.000 2.233 67 I HA -0.235 3.939 4.170 0.006 0.000 0.243 67 I C 2.238 178.312 176.117 -0.072 0.000 1.093 67 I CA 0.816 62.068 61.300 -0.079 0.000 1.380 67 I CB -0.241 37.708 38.000 -0.086 0.000 1.067 67 I HN 0.106 nan 8.210 nan 0.000 0.413 68 I N 0.881 121.394 120.570 -0.095 0.000 2.151 68 I HA -0.355 3.819 4.170 0.006 0.000 0.243 68 I C 2.655 178.747 176.117 -0.043 0.000 1.080 68 I CA 1.792 63.048 61.300 -0.073 0.000 1.339 68 I CB -0.535 37.386 38.000 -0.131 0.000 1.039 68 I HN 0.353 nan 8.210 nan 0.000 0.409 69 E N 1.264 121.435 120.200 -0.047 0.000 2.051 69 E HA -0.287 4.067 4.350 0.006 0.000 0.192 69 E C 2.413 178.997 176.600 -0.026 0.000 0.991 69 E CA 1.908 58.291 56.400 -0.029 0.000 0.799 69 E CB 0.039 29.721 29.700 -0.030 0.000 0.748 69 E HN 0.232 nan 8.360 nan 0.000 0.449 70 K N 0.499 120.881 120.400 -0.030 0.000 2.147 70 K HA -0.056 4.268 4.320 0.006 0.000 0.205 70 K C 1.976 178.569 176.600 -0.011 0.000 1.049 70 K CA 1.148 57.425 56.287 -0.017 0.000 0.936 70 K CB -0.612 31.879 32.500 -0.014 0.000 0.722 70 K HN 0.345 nan 8.250 nan 0.000 0.446 71 L N -0.385 120.825 121.223 -0.022 0.000 2.554 71 L HA 0.267 4.611 4.340 0.006 0.000 0.226 71 L C 1.783 178.620 176.870 -0.055 0.000 1.137 71 L CA 0.691 55.515 54.840 -0.026 0.000 0.863 71 L CB -0.314 41.732 42.059 -0.022 0.000 0.985 71 L HN 0.661 nan 8.230 nan 0.000 0.451 72 G N 0.274 109.047 108.800 -0.046 0.000 2.148 72 G HA2 -0.258 3.706 3.960 0.006 0.000 0.254 72 G HA3 -0.258 3.706 3.960 0.006 0.000 0.254 72 G C 0.288 175.151 174.900 -0.061 0.000 0.981 72 G CA 0.149 45.215 45.100 -0.057 0.000 0.670 72 G HN 0.126 nan 8.290 nan 0.000 0.528 73 V N 0.861 120.753 119.914 -0.038 0.000 2.637 73 V HA 0.244 4.368 4.120 0.006 0.000 0.296 73 V C 1.517 177.633 176.094 0.037 0.000 1.046 73 V CA 0.329 62.627 62.300 -0.003 0.000 1.066 73 V CB 1.493 33.361 31.823 0.076 0.000 0.968 73 V HN 0.218 nan 8.190 nan 0.000 0.483 74 K N 2.724 123.157 120.400 0.055 0.000 2.323 74 K HA 0.341 4.665 4.320 0.006 0.000 0.197 74 K C 0.460 177.106 176.600 0.078 0.000 1.043 74 K CA 0.659 56.983 56.287 0.062 0.000 0.997 74 K CB 0.650 33.192 32.500 0.071 0.000 0.807 74 K HN 0.750 nan 8.250 nan 0.000 0.497 75 A N 0.549 123.405 122.820 0.060 0.000 2.435 75 A HA 0.541 4.865 4.320 0.006 0.000 0.304 75 A C -1.863 175.909 177.584 0.312 0.000 1.064 75 A CA -0.581 51.530 52.037 0.124 0.000 0.727 75 A CB 1.228 20.141 19.000 -0.145 0.000 1.284 75 A HN 0.135 nan 8.150 nan 0.000 0.415 76 Y N 1.811 122.280 120.300 0.282 0.000 2.332 76 Y HA 0.529 5.083 4.550 0.006 0.000 0.326 76 Y C 0.015 176.166 175.900 0.419 0.000 0.978 76 Y CA -0.984 57.307 58.100 0.318 0.000 1.205 76 Y CB 1.119 39.714 38.460 0.224 0.000 1.131 76 Y HN 0.755 nan 8.280 nan 0.000 0.462 77 R N 7.261 127.841 120.500 0.133 0.000 2.216 77 R HA 0.473 4.817 4.340 0.006 0.000 0.332 77 R C -1.560 174.504 176.300 -0.393 0.000 1.056 77 R CA -0.157 55.812 56.100 -0.218 0.000 0.901 77 R CB 0.060 30.077 30.300 -0.471 0.000 1.039 77 R HN 0.543 nan 8.270 nan 0.000 0.456 78 F N 0.982 120.565 119.950 -0.612 0.000 2.640 78 F HA 0.648 5.178 4.527 0.006 0.000 0.324 78 F C -0.821 174.838 175.800 -0.236 0.000 1.077 78 F CA -1.240 56.450 58.000 -0.517 0.000 0.965 78 F CB 1.227 39.816 39.000 -0.684 0.000 1.351 78 F HN 0.396 nan 8.300 nan 0.000 0.487 79 S N 1.149 116.833 115.700 -0.026 0.000 2.664 79 S HA 0.786 5.260 4.470 0.006 0.000 0.304 79 S C -0.966 173.661 174.600 0.045 0.000 1.099 79 S CA -0.786 57.383 58.200 -0.051 0.000 1.003 79 S CB 1.465 64.708 63.200 0.072 0.000 1.092 79 S HN 0.716 nan 8.310 nan 0.000 0.525 80 I N 2.157 122.698 120.570 -0.048 0.000 2.377 80 I HA 0.283 4.457 4.170 0.006 0.000 0.293 80 I C 0.349 176.606 176.117 0.233 0.000 0.987 80 I CA -0.547 60.628 61.300 -0.208 0.000 1.185 80 I CB 1.936 39.735 38.000 -0.335 0.000 1.341 80 I HN 0.781 nan 8.210 nan 0.000 0.455 81 S N 6.478 122.427 115.700 0.416 0.000 2.414 81 S HA -0.011 4.463 4.470 0.006 0.000 0.290 81 S C 0.871 175.782 174.600 0.518 0.000 1.160 81 S CA -0.346 58.160 58.200 0.510 0.000 1.069 81 S CB 0.124 63.642 63.200 0.531 0.000 1.012 81 S HN 0.678 nan 8.310 nan 0.000 0.510 82 W N 7.432 128.866 121.300 0.224 0.000 2.317 82 W HA -0.043 4.621 4.660 0.006 0.000 0.318 82 W C -1.447 175.055 176.519 -0.028 0.000 1.227 82 W CA 1.353 58.600 57.345 -0.163 0.000 1.269 82 W CB -1.743 27.464 29.460 -0.421 0.000 1.155 82 W HN 0.622 nan 8.180 nan 0.000 0.484 83 P HA -0.083 nan 4.420 nan 0.000 0.237 83 P C 1.393 178.812 177.300 0.199 0.000 1.178 83 P CA 1.427 64.622 63.100 0.157 0.000 0.766 83 P CB -0.289 31.464 31.700 0.089 0.000 0.876 84 R N -0.735 119.942 120.500 0.294 0.000 2.153 84 R HA 0.034 4.378 4.340 0.006 0.000 0.218 84 R C 1.910 178.411 176.300 0.335 0.000 1.072 84 R CA 0.789 57.070 56.100 0.301 0.000 0.990 84 R CB -0.303 30.249 30.300 0.419 0.000 0.889 84 R HN 0.187 nan 8.270 nan 0.000 0.452 85 I N 0.358 121.164 120.570 0.392 0.000 2.429 85 I HA -0.022 4.152 4.170 0.006 0.000 0.247 85 I C 0.856 177.139 176.117 0.277 0.000 1.099 85 I CA 1.029 62.552 61.300 0.372 0.000 1.422 85 I CB -0.329 37.949 38.000 0.463 0.000 1.112 85 I HN 0.010 nan 8.210 nan 0.000 0.430 86 L N 1.476 122.874 121.223 0.292 0.000 2.384 86 L HA 0.287 4.631 4.340 0.006 0.000 0.261 86 L C -1.752 175.185 176.870 0.111 0.000 1.024 86 L CA -1.195 53.769 54.840 0.207 0.000 0.899 86 L CB 1.638 43.860 42.059 0.272 0.000 1.243 86 L HN -0.135 nan 8.230 nan 0.000 0.449 87 P HA -0.171 nan 4.420 nan 0.000 0.217 87 P C 0.666 177.943 177.300 -0.039 0.000 1.148 87 P CA 1.223 64.337 63.100 0.024 0.000 0.828 87 P CB 0.304 32.019 31.700 0.025 0.000 0.783 88 E N -1.838 118.328 120.200 -0.057 0.000 2.444 88 E HA 0.205 4.559 4.350 0.006 0.000 0.191 88 E C 1.649 178.112 176.600 -0.228 0.000 1.041 88 E CA 0.529 56.853 56.400 -0.127 0.000 0.883 88 E CB -0.538 29.098 29.700 -0.107 0.000 1.024 88 E HN 0.197 nan 8.360 nan 0.000 0.470 89 G N 1.528 110.192 108.800 -0.227 0.000 2.550 89 G HA2 -0.347 3.617 3.960 0.006 0.000 0.233 89 G HA3 -0.347 3.617 3.960 0.006 0.000 0.233 89 G C 0.802 175.700 174.900 -0.003 0.000 1.170 89 G CA 0.977 45.875 45.100 -0.337 0.000 0.693 89 G HN 0.527 nan 8.290 nan 0.000 0.512 90 T N -2.762 111.734 114.554 -0.098 0.000 2.858 90 T HA 0.850 5.204 4.350 0.006 0.000 0.285 90 T C 1.300 176.004 174.700 0.006 0.000 1.052 90 T CA 0.817 62.922 62.100 0.009 0.000 1.009 90 T CB 1.887 70.720 68.868 -0.059 0.000 1.241 90 T HN 2.367 nan 8.240 nan 0.000 0.542 91 G N 0.396 109.217 108.800 0.035 0.000 2.509 91 G HA2 0.234 4.197 3.960 0.006 0.000 0.256 91 G HA3 0.234 4.197 3.960 0.006 0.000 0.256 91 G C 0.273 175.196 174.900 0.038 0.000 1.152 91 G CA 0.697 45.811 45.100 0.024 0.000 0.951 91 G HN 1.581 nan 8.290 nan 0.000 0.559 92 R N -0.254 120.263 120.500 0.029 0.000 2.484 92 R HA 0.569 4.913 4.340 0.006 0.000 0.293 92 R C 0.608 176.942 176.300 0.057 0.000 1.023 92 R CA 0.633 56.755 56.100 0.036 0.000 1.037 92 R CB -0.047 30.269 30.300 0.027 0.000 0.951 92 R HN 1.673 nan 8.270 nan 0.000 0.418 93 V N 2.937 122.887 119.914 0.060 0.000 2.583 93 V HA 0.127 4.251 4.120 0.006 0.000 0.287 93 V C 0.459 176.606 176.094 0.087 0.000 1.051 93 V CA -0.673 61.675 62.300 0.081 0.000 1.010 93 V CB 1.536 33.396 31.823 0.062 0.000 0.988 93 V HN 0.976 nan 8.190 nan 0.000 0.478 94 N N 3.253 122.024 118.700 0.119 0.000 2.415 94 N HA 0.105 4.849 4.740 0.006 0.000 0.246 94 N C 0.800 176.391 175.510 0.134 0.000 1.078 94 N CA -0.131 52.991 53.050 0.120 0.000 0.942 94 N CB 1.302 39.873 38.487 0.139 0.000 1.140 94 N HN 0.670 nan 8.380 nan 0.000 0.501 95 Q N 3.784 123.647 119.800 0.105 0.000 2.135 95 Q HA -0.133 4.211 4.340 0.006 0.000 0.204 95 Q C 0.944 177.025 176.000 0.136 0.000 0.981 95 Q CA 1.905 57.772 55.803 0.106 0.000 0.856 95 Q CB 0.098 28.883 28.738 0.078 0.000 0.902 95 Q HN 0.611 nan 8.270 nan 0.000 0.425 96 K N -1.190 119.290 120.400 0.133 0.000 2.283 96 K HA -0.030 4.293 4.320 0.006 0.000 0.202 96 K C 1.860 178.585 176.600 0.209 0.000 1.048 96 K CA 0.884 57.258 56.287 0.146 0.000 0.948 96 K CB -0.262 32.312 32.500 0.123 0.000 0.742 96 K HN 0.409 nan 8.250 nan 0.000 0.458 97 G N 1.077 110.028 108.800 0.252 0.000 2.394 97 G HA2 -0.176 3.787 3.960 0.006 0.000 0.215 97 G HA3 -0.176 3.787 3.960 0.006 0.000 0.215 97 G C 1.431 176.625 174.900 0.490 0.000 1.165 97 G CA 0.249 45.575 45.100 0.377 0.000 0.784 97 G HN 0.073 nan 8.290 nan 0.000 0.535 98 L N 0.636 122.107 121.223 0.414 0.000 2.012 98 L HA -0.104 4.240 4.340 0.006 0.000 0.210 98 L C 2.596 179.693 176.870 0.378 0.000 1.073 98 L CA 1.360 56.483 54.840 0.472 0.000 0.748 98 L CB -0.453 41.751 42.059 0.242 0.000 0.891 98 L HN 0.109 nan 8.230 nan 0.000 0.431 99 D N -0.150 120.385 120.400 0.226 0.000 2.106 99 D HA -0.248 4.396 4.640 0.006 0.000 0.191 99 D C 1.885 178.193 176.300 0.013 0.000 0.997 99 D CA 1.336 55.407 54.000 0.119 0.000 0.834 99 D CB -0.398 40.455 40.800 0.089 0.000 0.956 99 D HN 0.189 nan 8.370 nan 0.000 0.448 100 F N 0.823 120.678 119.950 -0.158 0.000 2.065 100 F HA -0.296 4.234 4.527 0.005 0.000 0.298 100 F C 2.122 177.590 175.800 -0.554 0.000 1.112 100 F CA 1.493 59.213 58.000 -0.466 0.000 1.212 100 F CB -0.713 37.983 39.000 -0.506 0.000 0.975 100 F HN -0.032 nan 8.300 nan 0.000 0.476 101 Y N 0.187 120.349 120.300 -0.229 0.000 2.373 101 Y HA -0.104 4.449 4.550 0.006 0.000 0.293 101 Y C 2.405 178.012 175.900 -0.489 0.000 1.129 101 Y CA 1.147 58.964 58.100 -0.472 0.000 1.226 101 Y CB -1.051 37.225 38.460 -0.305 0.000 1.000 101 Y HN 0.107 nan 8.280 nan 0.000 0.549 102 N N 0.280 118.927 118.700 -0.088 0.000 2.166 102 N HA -0.137 4.607 4.740 0.006 0.000 0.186 102 N C 1.818 177.215 175.510 -0.187 0.000 1.019 102 N CA 1.117 54.156 53.050 -0.020 0.000 0.856 102 N CB -0.205 38.379 38.487 0.160 0.000 0.993 102 N HN 0.381 nan 8.380 nan 0.000 0.426 103 R N 0.334 120.607 120.500 -0.379 0.000 2.092 103 R HA 0.085 4.429 4.340 0.006 0.000 0.231 103 R C 2.275 178.224 176.300 -0.585 0.000 1.119 103 R CA 0.639 56.448 56.100 -0.485 0.000 0.970 103 R CB -0.195 29.653 30.300 -0.753 0.000 0.864 103 R HN 0.231 nan 8.270 nan 0.000 0.440 104 I N 0.668 120.754 120.570 -0.806 0.000 2.179 104 I HA -0.308 3.866 4.170 0.006 0.000 0.242 104 I C 2.257 178.200 176.117 -0.289 0.000 1.088 104 I CA 1.473 62.420 61.300 -0.589 0.000 1.357 104 I CB -0.226 37.329 38.000 -0.742 0.000 1.051 104 I HN 0.124 nan 8.210 nan 0.000 0.409 105 I N 0.507 120.931 120.570 -0.243 0.000 2.142 105 I HA -0.314 3.860 4.170 0.006 0.000 0.240 105 I C 2.148 178.249 176.117 -0.028 0.000 1.078 105 I CA 1.422 62.674 61.300 -0.080 0.000 1.343 105 I CB -0.524 37.434 38.000 -0.070 0.000 1.046 105 I HN 0.232 nan 8.210 nan 0.000 0.405 106 D N 0.491 120.868 120.400 -0.039 0.000 2.123 106 D HA -0.162 4.482 4.640 0.006 0.000 0.196 106 D C 2.216 178.529 176.300 0.021 0.000 0.992 106 D CA 1.763 55.767 54.000 0.006 0.000 0.833 106 D CB -0.413 40.390 40.800 0.005 0.000 0.954 106 D HN 0.295 nan 8.370 nan 0.000 0.455 107 T N 1.018 115.584 114.554 0.020 0.000 2.777 107 T HA -0.049 4.305 4.350 0.006 0.000 0.266 107 T C 2.265 176.995 174.700 0.050 0.000 1.040 107 T CA 0.444 62.587 62.100 0.071 0.000 1.141 107 T CB -0.227 68.758 68.868 0.194 0.000 0.868 107 T HN 0.110 nan 8.240 nan 0.000 0.444 108 L N 0.482 121.727 121.223 0.037 0.000 2.012 108 L HA -0.087 4.257 4.340 0.006 0.000 0.210 108 L C 2.463 179.372 176.870 0.064 0.000 1.073 108 L CA 0.841 55.715 54.840 0.058 0.000 0.748 108 L CB -0.560 41.557 42.059 0.096 0.000 0.891 108 L HN 0.220 nan 8.230 nan 0.000 0.431 109 L N 0.197 121.456 121.223 0.060 0.000 2.056 109 L HA -0.193 4.151 4.340 0.006 0.000 0.207 109 L C 2.689 179.589 176.870 0.050 0.000 1.078 109 L CA 1.950 56.826 54.840 0.061 0.000 0.749 109 L CB -1.332 40.763 42.059 0.059 0.000 0.901 109 L HN 0.530 nan 8.230 nan 0.000 0.433 110 E N 0.015 120.241 120.200 0.043 0.000 2.333 110 E HA -0.221 4.133 4.350 0.006 0.000 0.198 110 E C 1.206 177.824 176.600 0.031 0.000 1.007 110 E CA 0.988 57.410 56.400 0.036 0.000 0.845 110 E CB -0.113 29.607 29.700 0.034 0.000 0.766 110 E HN 0.438 nan 8.360 nan 0.000 0.507 111 K N -0.077 120.343 120.400 0.033 0.000 2.372 111 K HA 0.182 4.505 4.320 0.006 0.000 0.200 111 K C 0.697 177.316 176.600 0.031 0.000 1.022 111 K CA 0.343 56.645 56.287 0.025 0.000 1.125 111 K CB 0.972 33.481 32.500 0.015 0.000 0.855 111 K HN 0.270 nan 8.250 nan 0.000 0.524 112 G N 2.048 110.874 108.800 0.043 0.000 2.147 112 G HA2 -0.254 3.710 3.960 0.006 0.000 0.244 112 G HA3 -0.254 3.710 3.960 0.006 0.000 0.244 112 G C -0.034 174.905 174.900 0.065 0.000 1.005 112 G CA -0.155 44.975 45.100 0.050 0.000 0.713 112 G HN 0.253 nan 8.290 nan 0.000 0.515 113 I N 1.145 121.762 120.570 0.079 0.000 2.377 113 I HA 0.343 4.517 4.170 0.006 0.000 0.293 113 I C 0.476 176.683 176.117 0.151 0.000 0.987 113 I CA -0.683 60.683 61.300 0.110 0.000 1.185 113 I CB 1.824 39.890 38.000 0.110 0.000 1.341 113 I HN -0.017 nan 8.210 nan 0.000 0.455 114 T N 7.847 122.510 114.554 0.182 0.000 2.729 114 T HA 0.248 4.602 4.350 0.006 0.000 0.296 114 T C -2.329 172.561 174.700 0.318 0.000 0.928 114 T CA -1.016 61.217 62.100 0.222 0.000 1.045 114 T CB 0.517 69.532 68.868 0.246 0.000 0.902 114 T HN 0.367 nan 8.240 nan 0.000 0.500 115 P HA 0.390 nan 4.420 nan 0.000 0.279 115 P C -1.084 176.299 177.300 0.139 0.000 1.239 115 P CA -0.550 62.712 63.100 0.271 0.000 0.789 115 P CB 0.606 32.424 31.700 0.197 0.000 0.933 116 F N 1.616 121.442 119.950 -0.207 0.000 2.496 116 F HA 0.239 4.770 4.527 0.006 0.000 0.341 116 F C -0.130 175.270 175.800 -0.667 0.000 1.134 116 F CA -0.770 56.989 58.000 -0.401 0.000 0.968 116 F CB 1.715 40.495 39.000 -0.368 0.000 1.205 116 F HN -0.033 nan 8.300 nan 0.000 0.436 117 V N 3.202 122.670 119.914 -0.743 0.000 2.370 117 V HA 0.341 4.465 4.120 0.006 0.000 0.279 117 V C 0.031 175.866 176.094 -0.430 0.000 1.029 117 V CA -0.581 61.168 62.300 -0.918 0.000 0.870 117 V CB 1.624 32.703 31.823 -1.239 0.000 0.984 117 V HN 0.690 nan 8.190 nan 0.000 0.451 118 T N 6.713 121.070 114.554 -0.328 0.000 2.723 118 T HA 0.375 4.728 4.350 0.006 0.000 0.297 118 T C 1.376 176.095 174.700 0.031 0.000 0.925 118 T CA -0.095 61.967 62.100 -0.063 0.000 1.030 118 T CB 0.740 69.620 68.868 0.020 0.000 0.905 118 T HN 0.426 nan 8.240 nan 0.000 0.502 119 I N 1.854 122.518 120.570 0.157 0.000 2.252 119 I HA -0.064 4.110 4.170 0.006 0.000 0.245 119 I C 0.387 176.791 176.117 0.477 0.000 1.102 119 I CA 1.190 62.599 61.300 0.182 0.000 1.385 119 I CB 0.101 38.128 38.000 0.045 0.000 1.064 119 I HN 0.549 nan 8.210 nan 0.000 0.414 120 Y N -0.100 120.450 120.300 0.417 0.000 2.327 120 Y HA 0.342 4.896 4.550 0.006 0.000 0.325 120 Y C -0.407 175.740 175.900 0.412 0.000 0.999 120 Y CA -1.045 57.391 58.100 0.560 0.000 1.195 120 Y CB 0.622 39.524 38.460 0.737 0.000 1.132 120 Y HN 0.021 nan 8.280 nan 0.000 0.455 121 H N 6.178 125.155 119.070 -0.155 0.000 2.500 121 H HA 0.226 4.786 4.556 0.006 0.000 0.243 121 H C -0.781 174.321 175.328 -0.378 0.000 1.318 121 H CA -0.080 55.764 56.048 -0.340 0.000 1.077 121 H CB 0.039 29.661 29.762 -0.234 0.000 1.748 121 H HN 0.835 nan 8.280 nan 0.000 0.556 122 W N -0.453 120.338 121.300 -0.849 0.000 0.779 122 W HA -0.215 4.449 4.660 0.006 0.000 0.227 122 W C -0.278 176.262 176.519 0.034 0.000 0.951 122 W CA 0.618 57.692 57.345 -0.451 0.000 0.353 122 W CB -1.879 27.366 29.460 -0.359 0.000 1.951 122 W HN 0.555 nan 8.180 nan 0.000 1.085 123 D N 1.861 122.444 120.400 0.305 0.000 2.741 123 D HA 0.397 5.040 4.640 0.006 0.000 0.233 123 D C 0.278 176.884 176.300 0.510 0.000 1.160 123 D CA -0.210 54.077 54.000 0.479 0.000 1.003 123 D CB -0.371 40.709 40.800 0.467 0.000 1.064 123 D HN 0.126 nan 8.370 nan 0.000 0.503 124 L N 1.331 122.906 121.223 0.587 0.000 2.453 124 L HA 0.259 4.603 4.340 0.006 0.000 0.272 124 L C -2.385 174.504 176.870 0.032 0.000 1.182 124 L CA -1.324 53.746 54.840 0.382 0.000 0.858 124 L CB 0.298 42.564 42.059 0.345 0.000 1.120 124 L HN -0.008 nan 8.230 nan 0.000 0.474 125 P HA -0.077 nan 4.420 nan 0.000 0.262 125 P C 0.114 177.311 177.300 -0.171 0.000 1.182 125 P CA 0.298 63.227 63.100 -0.284 0.000 0.761 125 P CB 0.210 31.550 31.700 -0.601 0.000 0.795 126 F N 4.665 124.525 119.950 -0.149 0.000 2.216 126 F HA -0.205 4.326 4.527 0.006 0.000 0.300 126 F C 2.084 177.783 175.800 -0.168 0.000 1.085 126 F CA 1.883 59.816 58.000 -0.111 0.000 1.326 126 F CB -0.647 38.325 39.000 -0.045 0.000 1.027 126 F HN 0.360 nan 8.300 nan 0.000 0.497 127 A N 0.215 122.914 122.820 -0.201 0.000 1.972 127 A HA -0.134 4.190 4.320 0.006 0.000 0.219 127 A C 2.275 179.583 177.584 -0.461 0.000 1.169 127 A CA 1.738 53.591 52.037 -0.307 0.000 0.635 127 A CB -0.987 17.865 19.000 -0.247 0.000 0.810 127 A HN 0.487 nan 8.150 nan 0.000 0.446 128 L N -1.498 119.406 121.223 -0.532 0.000 2.179 128 L HA -0.124 4.219 4.340 0.006 0.000 0.208 128 L C 2.728 179.357 176.870 -0.402 0.000 1.096 128 L CA 1.276 55.736 54.840 -0.633 0.000 0.779 128 L CB -0.428 41.180 42.059 -0.751 0.000 0.922 128 L HN 0.430 nan 8.230 nan 0.000 0.443 129 Q N 1.015 120.583 119.800 -0.387 0.000 2.124 129 Q HA -0.171 4.173 4.340 0.006 0.000 0.202 129 Q C 2.097 177.893 176.000 -0.340 0.000 0.977 129 Q CA 1.650 57.269 55.803 -0.306 0.000 0.850 129 Q CB -0.340 28.218 28.738 -0.302 0.000 0.901 129 Q HN 0.474 nan 8.270 nan 0.000 0.429 130 L N -0.166 120.756 121.223 -0.501 0.000 2.353 130 L HA -0.115 4.229 4.340 0.006 0.000 0.220 130 L C 1.481 178.227 176.870 -0.208 0.000 1.133 130 L CA 1.109 55.721 54.840 -0.380 0.000 0.798 130 L CB -0.213 41.596 42.059 -0.415 0.000 0.922 130 L HN 0.102 nan 8.230 nan 0.000 0.445 131 K N -0.345 119.944 120.400 -0.185 0.000 2.437 131 K HA 0.263 4.587 4.320 0.006 0.000 0.205 131 K C 1.030 177.677 176.600 0.078 0.000 1.026 131 K CA 0.502 56.763 56.287 -0.043 0.000 1.153 131 K CB 0.874 33.334 32.500 -0.066 0.000 0.863 131 K HN 0.297 nan 8.250 nan 0.000 0.502 132 G N 0.581 109.387 108.800 0.010 0.000 2.238 132 G HA2 -0.254 3.710 3.960 0.006 0.000 0.217 132 G HA3 -0.254 3.710 3.960 0.006 0.000 0.217 132 G C 0.669 175.603 174.900 0.056 0.000 0.996 132 G CA -0.062 45.065 45.100 0.044 0.000 0.632 132 G HN 0.581 nan 8.290 nan 0.000 0.503 133 G N -0.205 108.626 108.800 0.051 0.000 2.634 133 G HA2 -0.352 3.612 3.960 0.006 0.000 0.309 133 G HA3 -0.352 3.612 3.960 0.006 0.000 0.309 133 G C 0.914 175.753 174.900 -0.103 0.000 1.265 133 G CA 1.178 46.249 45.100 -0.049 0.000 0.998 133 G HN 1.095 nan 8.290 nan 0.000 0.551 134 W N 1.243 122.567 121.300 0.041 0.000 2.611 134 W HA 0.302 4.966 4.660 0.006 0.000 0.251 134 W C 2.890 179.327 176.519 -0.138 0.000 1.265 134 W CA 1.154 58.448 57.345 -0.085 0.000 1.295 134 W CB -0.222 29.137 29.460 -0.167 0.000 1.129 134 W HN 0.723 nan 8.180 nan 0.000 0.630 135 A N -0.123 122.731 122.820 0.058 0.000 2.066 135 A HA -0.098 4.225 4.320 0.006 0.000 0.218 135 A C 1.084 178.674 177.584 0.010 0.000 1.157 135 A CA 0.722 52.772 52.037 0.021 0.000 0.670 135 A CB -0.428 18.593 19.000 0.036 0.000 0.804 135 A HN 0.109 nan 8.150 nan 0.000 0.453 136 N N -0.016 118.663 118.700 -0.035 0.000 2.422 136 N HA 0.195 4.939 4.740 0.006 0.000 0.266 136 N C 0.700 176.080 175.510 -0.217 0.000 1.007 136 N CA -0.335 52.652 53.050 -0.105 0.000 0.941 136 N CB 0.723 39.155 38.487 -0.091 0.000 1.115 136 N HN 0.243 nan 8.380 nan 0.000 0.492 137 R N 2.074 122.488 120.500 -0.143 0.000 2.170 137 R HA -0.127 4.216 4.340 0.006 0.000 0.242 137 R C 0.739 176.854 176.300 -0.308 0.000 1.145 137 R CA 1.401 57.418 56.100 -0.140 0.000 0.984 137 R CB 0.189 30.454 30.300 -0.058 0.000 0.869 137 R HN 0.696 nan 8.270 nan 0.000 0.455 138 E N 0.265 120.160 120.200 -0.508 0.000 2.409 138 E HA -0.167 4.187 4.350 0.006 0.000 0.198 138 E C 1.702 177.487 176.600 -1.359 0.000 1.024 138 E CA 0.426 56.351 56.400 -0.791 0.000 0.861 138 E CB -0.078 29.197 29.700 -0.707 0.000 0.788 138 E HN 0.385 nan 8.360 nan 0.000 0.521 139 I N 0.601 120.451 120.570 -1.200 0.000 2.614 139 I HA -0.229 3.945 4.170 0.006 0.000 0.258 139 I C 2.187 178.155 176.117 -0.248 0.000 1.189 139 I CA 0.575 61.368 61.300 -0.844 0.000 1.462 139 I CB 0.046 37.708 38.000 -0.563 0.000 1.092 139 I HN 0.052 nan 8.210 nan 0.000 0.442 140 A N 0.445 123.156 122.820 -0.182 0.000 1.940 140 A HA -0.252 4.072 4.320 0.006 0.000 0.219 140 A C 1.926 179.542 177.584 0.053 0.000 1.176 140 A CA 2.183 54.227 52.037 0.013 0.000 0.631 140 A CB -0.648 18.350 19.000 -0.003 0.000 0.814 140 A HN 0.476 nan 8.150 nan 0.000 0.446 141 D N -1.026 119.330 120.400 -0.072 0.000 2.117 141 D HA -0.144 4.500 4.640 0.006 0.000 0.198 141 D C 1.786 178.210 176.300 0.207 0.000 0.982 141 D CA 0.952 54.968 54.000 0.027 0.000 0.828 141 D CB -0.373 40.415 40.800 -0.021 0.000 0.967 141 D HN 0.690 nan 8.370 nan 0.000 0.464 142 W N 0.640 122.039 121.300 0.166 0.000 2.381 142 W HA -0.061 4.603 4.660 0.007 0.000 0.301 142 W C 2.237 178.969 176.519 0.356 0.000 1.205 142 W CA -0.142 57.352 57.345 0.249 0.000 1.285 142 W CB -1.519 28.083 29.460 0.236 0.000 1.133 142 W HN -0.045 nan 8.180 nan 0.000 0.521 143 F N 1.177 121.355 119.950 0.381 0.000 2.186 143 F HA -0.010 4.521 4.527 0.007 0.000 0.299 143 F C 2.341 178.145 175.800 0.006 0.000 1.090 143 F CA 1.927 60.014 58.000 0.144 0.000 1.307 143 F CB -0.673 38.427 39.000 0.167 0.000 1.019 143 F HN -0.165 nan 8.300 nan 0.000 0.489 144 A N 0.007 122.887 122.820 0.100 0.000 1.902 144 A HA -0.158 4.166 4.320 0.006 0.000 0.217 144 A C 2.133 179.646 177.584 -0.117 0.000 1.181 144 A CA 1.749 53.761 52.037 -0.041 0.000 0.623 144 A CB -0.678 18.351 19.000 0.049 0.000 0.818 144 A HN 0.361 nan 8.150 nan 0.000 0.443 145 E N -1.143 119.060 120.200 0.005 0.000 2.150 145 E HA -0.158 4.196 4.350 0.006 0.000 0.193 145 E C 1.761 178.316 176.600 -0.076 0.000 0.985 145 E CA 1.278 57.679 56.400 0.001 0.000 0.814 145 E CB -0.532 29.232 29.700 0.106 0.000 0.752 145 E HN 0.809 nan 8.360 nan 0.000 0.466 146 Y N 1.692 121.814 120.300 -0.297 0.000 2.200 146 Y HA -0.132 4.422 4.550 0.006 0.000 0.290 146 Y C 2.314 177.811 175.900 -0.671 0.000 1.137 146 Y CA 1.520 59.315 58.100 -0.508 0.000 1.163 146 Y CB -0.468 37.386 38.460 -1.010 0.000 0.988 146 Y HN -0.115 nan 8.280 nan 0.000 0.518 147 S N 0.673 115.741 115.700 -1.052 0.000 2.382 147 S HA -0.195 4.279 4.470 0.006 0.000 0.228 147 S C 2.093 175.894 174.600 -1.332 0.000 1.027 147 S CA 1.379 58.719 58.200 -1.434 0.000 0.991 147 S CB -0.394 62.066 63.200 -1.234 0.000 0.823 147 S HN 0.504 nan 8.310 nan 0.000 0.469 148 R N 0.969 121.076 120.500 -0.655 0.000 2.073 148 R HA -0.095 4.249 4.340 0.006 0.000 0.234 148 R C 2.085 178.186 176.300 -0.331 0.000 1.134 148 R CA 1.508 57.407 56.100 -0.335 0.000 0.952 148 R CB -0.532 29.679 30.300 -0.148 0.000 0.850 148 R HN 0.257 nan 8.270 nan 0.000 0.433 149 V N 1.663 121.389 119.914 -0.314 0.000 2.282 149 V HA -0.304 3.820 4.120 0.006 0.000 0.249 149 V C 2.401 178.283 176.094 -0.353 0.000 1.057 149 V CA 1.947 64.100 62.300 -0.244 0.000 1.032 149 V CB -0.461 31.287 31.823 -0.124 0.000 0.645 149 V HN 0.361 nan 8.190 nan 0.000 0.447 150 L N -1.566 119.352 121.223 -0.508 0.000 2.027 150 L HA -0.115 4.229 4.340 0.006 0.000 0.206 150 L C 2.522 179.261 176.870 -0.219 0.000 1.074 150 L CA 1.454 56.068 54.840 -0.377 0.000 0.745 150 L CB -0.709 41.114 42.059 -0.394 0.000 0.898 150 L HN 0.246 nan 8.230 nan 0.000 0.433 151 F N 0.728 120.455 119.950 -0.372 0.000 2.134 151 F HA -0.176 4.354 4.527 0.006 0.000 0.299 151 F C 2.574 178.255 175.800 -0.198 0.000 1.097 151 F CA 0.988 58.760 58.000 -0.381 0.000 1.264 151 F CB -0.956 37.778 39.000 -0.442 0.000 1.001 151 F HN 0.027 nan 8.300 nan 0.000 0.479 152 E N 0.135 120.319 120.200 -0.027 0.000 2.110 152 E HA -0.143 4.210 4.350 0.006 0.000 0.193 152 E C 1.940 178.487 176.600 -0.089 0.000 0.988 152 E CA 1.077 57.441 56.400 -0.060 0.000 0.804 152 E CB -0.437 29.210 29.700 -0.087 0.000 0.745 152 E HN 0.349 nan 8.360 nan 0.000 0.458 153 N N -1.215 117.350 118.700 -0.226 0.000 2.395 153 N HA -0.008 4.735 4.740 0.006 0.000 0.175 153 N C 0.508 175.913 175.510 -0.175 0.000 1.029 153 N CA 0.685 53.522 53.050 -0.356 0.000 0.897 153 N CB 0.244 38.275 38.487 -0.759 0.000 0.991 153 N HN 0.159 nan 8.380 nan 0.000 0.441 154 F N -0.618 119.464 119.950 0.220 0.000 2.789 154 F HA 0.359 4.889 4.527 0.005 0.000 0.320 154 F C 2.198 178.222 175.800 0.373 0.000 1.079 154 F CA -0.500 57.674 58.000 0.289 0.000 1.205 154 F CB -0.591 38.629 39.000 0.366 0.000 1.046 154 F HN -0.131 nan 8.300 nan 0.000 0.586 155 G N 0.670 109.789 108.800 0.532 0.000 2.559 155 G HA2 -0.201 3.763 3.960 0.006 0.000 0.216 155 G HA3 -0.201 3.763 3.960 0.006 0.000 0.216 155 G C 1.315 176.363 174.900 0.247 0.000 1.126 155 G CA 1.070 46.439 45.100 0.449 0.000 0.778 155 G HN 0.395 nan 8.290 nan 0.000 0.543 156 D N 0.440 120.957 120.400 0.195 0.000 2.219 156 D HA -0.065 4.579 4.640 0.006 0.000 0.205 156 D C 2.179 178.564 176.300 0.142 0.000 0.970 156 D CA 0.689 54.766 54.000 0.129 0.000 0.851 156 D CB -0.163 40.698 40.800 0.102 0.000 0.943 156 D HN 0.359 nan 8.370 nan 0.000 0.488 157 R N -0.387 120.228 120.500 0.192 0.000 2.243 157 R HA 0.255 4.598 4.340 0.006 0.000 0.193 157 R C 0.176 176.558 176.300 0.136 0.000 0.933 157 R CA -0.024 56.166 56.100 0.150 0.000 1.105 157 R CB 0.973 31.358 30.300 0.142 0.000 1.169 157 R HN -0.053 nan 8.270 nan 0.000 0.599 158 V N 2.853 122.875 119.914 0.181 0.000 2.432 158 V HA 0.136 4.259 4.120 0.006 0.000 0.271 158 V C 0.500 176.720 176.094 0.211 0.000 1.046 158 V CA 0.126 62.444 62.300 0.030 0.000 0.945 158 V CB 1.538 33.188 31.823 -0.289 0.000 0.992 158 V HN 0.173 nan 8.190 nan 0.000 0.471 159 K N 2.637 123.073 120.400 0.060 0.000 2.402 159 K HA 0.303 4.627 4.320 0.006 0.000 0.204 159 K C -0.078 176.589 176.600 0.111 0.000 1.056 159 K CA 0.012 56.415 56.287 0.193 0.000 1.069 159 K CB 0.520 33.081 32.500 0.103 0.000 0.888 159 K HN 0.533 nan 8.250 nan 0.000 0.546 160 N N 0.359 118.879 118.700 -0.300 0.000 2.491 160 N HA 0.217 4.961 4.740 0.006 0.000 0.274 160 N C -1.317 173.801 175.510 -0.654 0.000 1.023 160 N CA -0.307 52.366 53.050 -0.628 0.000 0.902 160 N CB 1.121 38.608 38.487 -1.667 0.000 1.267 160 N HN -0.083 nan 8.380 nan 0.000 0.503 161 W N 2.078 123.225 121.300 -0.255 0.000 2.844 161 W HA 0.621 5.284 4.660 0.005 0.000 0.340 161 W C -0.198 176.246 176.519 -0.125 0.000 1.093 161 W CA -0.526 56.701 57.345 -0.198 0.000 1.212 161 W CB 1.430 30.730 29.460 -0.268 0.000 1.422 161 W HN 0.184 nan 8.180 nan 0.000 0.515 162 I N 2.013 122.669 120.570 0.144 0.000 2.466 162 I HA 0.205 4.379 4.170 0.006 0.000 0.289 162 I C 1.164 177.347 176.117 0.109 0.000 1.026 162 I CA -0.544 60.786 61.300 0.049 0.000 1.078 162 I CB 2.356 40.376 38.000 0.034 0.000 1.249 162 I HN 0.635 nan 8.210 nan 0.000 0.429 163 T N 4.095 118.713 114.554 0.105 0.000 2.698 163 T HA 0.144 4.498 4.350 0.006 0.000 0.260 163 T C 0.554 175.449 174.700 0.325 0.000 1.044 163 T CA 0.816 63.088 62.100 0.285 0.000 1.149 163 T CB -0.028 69.062 68.868 0.369 0.000 0.864 163 T HN 0.350 nan 8.240 nan 0.000 0.419 164 L N 1.457 122.748 121.223 0.115 0.000 2.408 164 L HA 0.531 4.875 4.340 0.006 0.000 0.268 164 L C -0.901 175.928 176.870 -0.069 0.000 0.986 164 L CA -1.086 53.802 54.840 0.080 0.000 0.820 164 L CB 1.942 43.937 42.059 -0.107 0.000 1.303 164 L HN 0.085 nan 8.230 nan 0.000 0.411 165 N N 2.284 120.961 118.700 -0.038 0.000 2.408 165 N HA 0.132 4.875 4.740 0.006 0.000 0.257 165 N C -0.596 174.895 175.510 -0.032 0.000 1.064 165 N CA 0.026 52.951 53.050 -0.209 0.000 0.952 165 N CB 0.431 38.491 38.487 -0.713 0.000 1.093 165 N HN 0.579 nan 8.380 nan 0.000 0.490 166 E N 1.954 122.104 120.200 -0.084 0.000 2.222 166 E HA -0.173 4.180 4.350 0.006 0.000 0.189 166 E C -1.756 174.827 176.600 -0.029 0.000 1.415 166 E CA 0.089 56.512 56.400 0.038 0.000 0.689 166 E CB -0.546 29.270 29.700 0.193 0.000 1.107 166 E HN 0.677 nan 8.360 nan 0.000 0.350 167 P HA -0.215 nan 4.420 nan 0.000 0.219 167 P C 1.274 178.501 177.300 -0.123 0.000 1.146 167 P CA 1.197 64.078 63.100 -0.365 0.000 0.808 167 P CB -0.074 31.187 31.700 -0.732 0.000 0.779 168 W N 1.089 122.331 121.300 -0.097 0.000 2.358 168 W HA -0.181 4.483 4.660 0.006 0.000 0.303 168 W C 1.997 178.402 176.519 -0.189 0.000 1.208 168 W CA 1.372 58.716 57.345 -0.002 0.000 1.274 168 W CB -0.725 28.735 29.460 0.001 0.000 1.138 168 W HN -0.297 nan 8.180 nan 0.000 0.515 169 V N -0.028 119.908 119.914 0.037 0.000 2.307 169 V HA -0.302 3.821 4.120 0.006 0.000 0.245 169 V C 2.132 177.889 176.094 -0.562 0.000 1.045 169 V CA 1.754 63.887 62.300 -0.278 0.000 1.024 169 V CB -1.318 30.402 31.823 -0.172 0.000 0.651 169 V HN 0.113 nan 8.190 nan 0.000 0.449 170 V N 0.519 120.102 119.914 -0.551 0.000 2.282 170 V HA -0.334 3.790 4.120 0.006 0.000 0.249 170 V C 2.665 178.567 176.094 -0.319 0.000 1.057 170 V CA 2.453 64.437 62.300 -0.525 0.000 1.032 170 V CB -1.184 30.363 31.823 -0.461 0.000 0.645 170 V HN 0.574 nan 8.190 nan 0.000 0.447 171 A N -0.256 122.344 122.820 -0.365 0.000 1.840 171 A HA -0.059 4.264 4.320 0.006 0.000 0.214 171 A C 2.097 179.469 177.584 -0.353 0.000 1.198 171 A CA 1.634 53.474 52.037 -0.328 0.000 0.608 171 A CB -0.397 18.374 19.000 -0.380 0.000 0.839 171 A HN 0.384 nan 8.150 nan 0.000 0.443 172 I N -0.114 120.048 120.570 -0.681 0.000 2.339 172 I HA -0.079 4.095 4.170 0.006 0.000 0.245 172 I C 2.418 178.268 176.117 -0.444 0.000 1.096 172 I CA 1.015 61.890 61.300 -0.708 0.000 1.408 172 I CB -1.257 35.907 38.000 -1.393 0.000 1.092 172 I HN 0.112 nan 8.210 nan 0.000 0.423 173 V N 1.168 120.719 119.914 -0.606 0.000 2.548 173 V HA -0.037 4.087 4.120 0.006 0.000 0.249 173 V C 2.518 178.381 176.094 -0.385 0.000 1.055 173 V CA 1.724 63.736 62.300 -0.479 0.000 1.065 173 V CB -1.186 30.191 31.823 -0.744 0.000 0.681 173 V HN 0.486 nan 8.190 nan 0.000 0.462 174 G N -1.203 107.360 108.800 -0.395 0.000 2.494 174 G HA2 -0.107 3.857 3.960 0.006 0.000 0.216 174 G HA3 -0.107 3.857 3.960 0.006 0.000 0.216 174 G C 1.134 175.704 174.900 -0.551 0.000 1.140 174 G CA 0.491 45.303 45.100 -0.480 0.000 0.801 174 G HN 0.662 nan 8.290 nan 0.000 0.536 175 H N -2.068 116.864 119.070 -0.229 0.000 3.241 175 H HA 0.342 4.901 4.556 0.006 0.000 0.260 175 H C 1.541 176.769 175.328 -0.167 0.000 1.084 175 H CA -0.260 55.688 56.048 -0.167 0.000 1.203 175 H CB 0.782 30.458 29.762 -0.143 0.000 1.524 175 H HN 0.230 nan 8.280 nan 0.000 0.521 176 L N -1.061 120.100 121.223 -0.104 0.000 2.435 176 L HA 0.175 4.519 4.340 0.006 0.000 0.195 176 L C 1.009 177.731 176.870 -0.246 0.000 1.072 176 L CA 1.298 56.024 54.840 -0.191 0.000 0.833 176 L CB -0.315 41.588 42.059 -0.260 0.000 1.081 176 L HN 0.089 nan 8.230 nan 0.000 0.485 177 Y N 0.357 120.567 120.300 -0.150 0.000 2.475 177 Y HA 0.305 4.859 4.550 0.006 0.000 0.289 177 Y C 1.882 177.727 175.900 -0.091 0.000 1.121 177 Y CA 0.768 58.804 58.100 -0.107 0.000 1.257 177 Y CB -0.203 38.181 38.460 -0.128 0.000 1.026 177 Y HN 0.332 nan 8.280 nan 0.000 0.555 178 G N -0.135 108.660 108.800 -0.008 0.000 2.166 178 G HA2 -0.315 3.648 3.960 0.006 0.000 0.260 178 G HA3 -0.315 3.648 3.960 0.006 0.000 0.260 178 G C 0.969 175.906 174.900 0.061 0.000 0.986 178 G CA 0.666 45.754 45.100 -0.020 0.000 0.683 178 G HN 0.304 nan 8.290 nan 0.000 0.527 179 V N -0.492 119.442 119.914 0.034 0.000 2.788 179 V HA 0.125 4.249 4.120 0.006 0.000 0.251 179 V C 1.334 177.564 176.094 0.227 0.000 1.068 179 V CA 1.600 63.978 62.300 0.129 0.000 1.090 179 V CB -0.237 31.591 31.823 0.009 0.000 0.710 179 V HN 0.666 nan 8.190 nan 0.000 0.467 180 H N -1.322 117.585 119.070 -0.271 0.000 2.651 180 H HA 0.650 5.210 4.556 0.007 0.000 0.353 180 H C 0.323 174.745 175.328 -1.510 0.000 1.178 180 H CA -0.665 54.999 56.048 -0.639 0.000 1.224 180 H CB 1.477 31.001 29.762 -0.396 0.000 1.702 180 H HN 0.322 nan 8.280 nan 0.000 0.550 181 A N 2.268 123.756 122.820 -2.220 0.000 2.565 181 A HA 0.016 4.340 4.320 0.006 0.000 0.237 181 A C -1.739 175.321 177.584 -0.874 0.000 1.053 181 A CA -0.750 50.215 52.037 -1.786 0.000 0.755 181 A CB -0.168 17.802 19.000 -1.717 0.000 0.980 181 A HN 0.580 nan 8.150 nan 0.000 0.506 182 P HA 0.181 nan 4.420 nan 0.000 0.261 182 P C 0.647 177.761 177.300 -0.310 0.000 1.352 182 P CA 0.844 63.681 63.100 -0.438 0.000 0.891 182 P CB 0.116 31.680 31.700 -0.226 0.000 1.383 183 G N 0.105 108.635 108.800 -0.449 0.000 2.212 183 G HA2 -0.251 3.712 3.960 0.006 0.000 0.255 183 G HA3 -0.251 3.712 3.960 0.006 0.000 0.255 183 G C -0.105 174.768 174.900 -0.045 0.000 1.062 183 G CA -0.197 44.865 45.100 -0.064 0.000 0.815 183 G HN 0.254 nan 8.290 nan 0.000 0.497 184 M N -0.668 118.842 119.600 -0.150 0.000 2.598 184 M HA 0.610 5.094 4.480 0.006 0.000 0.317 184 M C 0.722 176.989 176.300 -0.056 0.000 1.201 184 M CA -0.602 54.656 55.300 -0.069 0.000 0.971 184 M CB 1.585 34.164 32.600 -0.035 0.000 1.657 184 M HN 0.106 nan 8.290 nan 0.000 0.470 185 R N 1.729 122.210 120.500 -0.032 0.000 2.547 185 R HA 0.300 4.644 4.340 0.006 0.000 0.280 185 R C -1.566 174.710 176.300 -0.041 0.000 1.630 185 R CA -0.422 55.644 56.100 -0.056 0.000 1.470 185 R CB 0.730 30.996 30.300 -0.057 0.000 1.178 185 R HN 0.561 nan 8.270 nan 0.000 0.591 186 D N 3.017 123.399 120.400 -0.031 0.000 2.613 186 D HA 0.088 4.732 4.640 0.006 0.000 0.230 186 D C 0.238 176.531 176.300 -0.012 0.000 1.365 186 D CA -0.466 53.536 54.000 0.004 0.000 0.976 186 D CB 1.669 42.495 40.800 0.042 0.000 1.415 186 D HN 0.386 nan 8.370 nan 0.000 0.589 187 I N 3.555 124.081 120.570 -0.073 0.000 2.676 187 I HA -0.182 3.992 4.170 0.006 0.000 0.259 187 I C 0.852 176.871 176.117 -0.163 0.000 1.194 187 I CA 0.840 62.003 61.300 -0.228 0.000 1.473 187 I CB 0.170 37.833 38.000 -0.563 0.000 1.096 187 I HN 0.389 nan 8.210 nan 0.000 0.443 188 Y N -0.360 119.886 120.300 -0.090 0.000 2.243 188 Y HA -0.132 4.421 4.550 0.006 0.000 0.293 188 Y C 2.415 178.340 175.900 0.042 0.000 1.124 188 Y CA 1.312 59.441 58.100 0.047 0.000 1.159 188 Y CB -0.612 37.882 38.460 0.056 0.000 1.008 188 Y HN -0.071 nan 8.280 nan 0.000 0.527 189 V N -0.201 119.814 119.914 0.168 0.000 2.343 189 V HA -0.340 3.784 4.120 0.006 0.000 0.247 189 V C 2.500 178.572 176.094 -0.037 0.000 1.051 189 V CA 1.746 64.087 62.300 0.068 0.000 1.036 189 V CB -1.338 30.526 31.823 0.069 0.000 0.654 189 V HN 0.456 nan 8.190 nan 0.000 0.451 190 A N -0.532 122.247 122.820 -0.068 0.000 1.908 190 A HA -0.204 4.120 4.320 0.006 0.000 0.218 190 A C 2.011 179.405 177.584 -0.317 0.000 1.181 190 A CA 1.958 53.858 52.037 -0.229 0.000 0.627 190 A CB -0.713 18.118 19.000 -0.281 0.000 0.818 190 A HN 0.495 nan 8.150 nan 0.000 0.445 191 F N -0.508 119.376 119.950 -0.110 0.000 2.456 191 F HA 0.034 4.564 4.527 0.006 0.000 0.298 191 F C 2.467 178.236 175.800 -0.052 0.000 1.104 191 F CA 1.031 58.970 58.000 -0.102 0.000 1.435 191 F CB -0.118 38.804 39.000 -0.130 0.000 1.078 191 F HN 0.092 nan 8.300 nan 0.000 0.546 192 R N -0.075 120.494 120.500 0.116 0.000 2.092 192 R HA -0.093 4.251 4.340 0.006 0.000 0.231 192 R C 2.442 178.790 176.300 0.080 0.000 1.119 192 R CA 1.100 57.269 56.100 0.115 0.000 0.970 192 R CB -0.607 29.751 30.300 0.097 0.000 0.864 192 R HN 0.252 nan 8.270 nan 0.000 0.440 193 A N 0.642 123.426 122.820 -0.059 0.000 1.902 193 A HA -0.112 4.212 4.320 0.006 0.000 0.217 193 A C 2.317 179.857 177.584 -0.074 0.000 1.181 193 A CA 1.301 53.264 52.037 -0.123 0.000 0.623 193 A CB -0.580 18.154 19.000 -0.442 0.000 0.818 193 A HN 0.107 nan 8.150 nan 0.000 0.443 194 V N -0.416 119.452 119.914 -0.077 0.000 2.282 194 V HA -0.337 3.787 4.120 0.006 0.000 0.249 194 V C 2.501 178.723 176.094 0.213 0.000 1.057 194 V CA 2.710 65.043 62.300 0.054 0.000 1.032 194 V CB -0.970 30.817 31.823 -0.060 0.000 0.645 194 V HN 0.824 nan 8.190 nan 0.000 0.447 195 H N 0.551 119.704 119.070 0.138 0.000 2.326 195 H HA -0.076 4.483 4.556 0.006 0.000 0.301 195 H C 2.251 177.686 175.328 0.178 0.000 1.081 195 H CA 1.892 58.076 56.048 0.227 0.000 1.334 195 H CB -0.102 29.793 29.762 0.222 0.000 1.385 195 H HN 0.351 nan 8.280 nan 0.000 0.504 196 N N 0.161 118.953 118.700 0.155 0.000 2.223 196 N HA -0.120 4.624 4.740 0.006 0.000 0.185 196 N C 2.059 177.648 175.510 0.132 0.000 1.016 196 N CA 0.914 54.040 53.050 0.127 0.000 0.863 196 N CB -0.247 38.349 38.487 0.183 0.000 0.983 196 N HN 0.360 nan 8.380 nan 0.000 0.429 197 L N 0.631 121.874 121.223 0.033 0.000 2.017 197 L HA -0.120 4.223 4.340 0.006 0.000 0.208 197 L C 2.297 179.143 176.870 -0.039 0.000 1.073 197 L CA 0.873 55.603 54.840 -0.184 0.000 0.745 197 L CB -0.448 41.396 42.059 -0.359 0.000 0.894 197 L HN 0.103 nan 8.230 nan 0.000 0.432 198 L N -0.750 120.516 121.223 0.073 0.000 2.012 198 L HA -0.254 4.090 4.340 0.006 0.000 0.210 198 L C 2.864 179.777 176.870 0.071 0.000 1.073 198 L CA 1.424 56.329 54.840 0.108 0.000 0.748 198 L CB -0.462 41.660 42.059 0.104 0.000 0.891 198 L HN 0.199 nan 8.230 nan 0.000 0.431 199 R N -0.382 120.099 120.500 -0.033 0.000 2.091 199 R HA -0.182 4.161 4.340 0.006 0.000 0.238 199 R C 2.372 178.705 176.300 0.056 0.000 1.136 199 R CA 1.462 57.550 56.100 -0.020 0.000 0.959 199 R CB -0.562 29.701 30.300 -0.062 0.000 0.856 199 R HN 0.394 nan 8.270 nan 0.000 0.437 200 A N 0.518 123.389 122.820 0.086 0.000 1.898 200 A HA -0.218 4.106 4.320 0.006 0.000 0.216 200 A C 1.969 179.676 177.584 0.204 0.000 1.181 200 A CA 1.741 53.869 52.037 0.151 0.000 0.620 200 A CB -0.760 18.275 19.000 0.058 0.000 0.819 200 A HN 0.528 nan 8.150 nan 0.000 0.442 201 H N 0.170 119.239 119.070 -0.002 0.000 2.319 201 H HA -0.060 4.500 4.556 0.006 0.000 0.297 201 H C 2.009 177.389 175.328 0.085 0.000 1.097 201 H CA 2.407 58.490 56.048 0.059 0.000 1.285 201 H CB -0.280 29.459 29.762 -0.037 0.000 1.368 201 H HN 0.363 nan 8.280 nan 0.000 0.495 202 A N 1.111 123.859 122.820 -0.120 0.000 1.930 202 A HA -0.095 4.229 4.320 0.006 0.000 0.217 202 A C 2.447 179.967 177.584 -0.107 0.000 1.175 202 A CA 1.227 53.150 52.037 -0.190 0.000 0.627 202 A CB -0.357 18.635 19.000 -0.014 0.000 0.815 202 A HN 0.417 nan 8.150 nan 0.000 0.443 203 R N -0.408 120.091 120.500 -0.001 0.000 2.081 203 R HA -0.093 4.251 4.340 0.006 0.000 0.235 203 R C 2.470 178.795 176.300 0.042 0.000 1.131 203 R CA 1.333 57.454 56.100 0.034 0.000 0.960 203 R CB -0.790 29.559 30.300 0.082 0.000 0.856 203 R HN 0.519 nan 8.270 nan 0.000 0.436 204 A N 0.763 123.638 122.820 0.092 0.000 1.902 204 A HA -0.118 4.206 4.320 0.006 0.000 0.217 204 A C 2.451 180.077 177.584 0.071 0.000 1.181 204 A CA 1.531 53.617 52.037 0.082 0.000 0.623 204 A CB -0.542 18.532 19.000 0.123 0.000 0.818 204 A HN 0.112 nan 8.150 nan 0.000 0.443 205 V N 0.289 120.144 119.914 -0.099 0.000 2.358 205 V HA -0.266 3.858 4.120 0.006 0.000 0.246 205 V C 2.523 178.594 176.094 -0.038 0.000 1.047 205 V CA 2.316 64.531 62.300 -0.142 0.000 1.035 205 V CB -0.672 30.972 31.823 -0.298 0.000 0.658 205 V HN 0.697 nan 8.190 nan 0.000 0.452 206 K N 0.102 120.476 120.400 -0.044 0.000 2.044 206 K HA -0.195 4.129 4.320 0.006 0.000 0.210 206 K C 2.079 178.672 176.600 -0.012 0.000 1.049 206 K CA 1.908 58.179 56.287 -0.026 0.000 0.927 206 K CB -0.258 32.229 32.500 -0.022 0.000 0.713 206 K HN 0.329 nan 8.250 nan 0.000 0.443 207 V N 1.108 121.040 119.914 0.029 0.000 2.407 207 V HA -0.227 3.897 4.120 0.006 0.000 0.248 207 V C 2.077 178.167 176.094 -0.007 0.000 1.055 207 V CA 1.801 64.132 62.300 0.053 0.000 1.049 207 V CB -0.628 31.264 31.823 0.115 0.000 0.662 207 V HN 0.329 nan 8.190 nan 0.000 0.455 208 F N 1.419 121.191 119.950 -0.297 0.000 2.120 208 F HA -0.207 4.323 4.527 0.006 0.000 0.300 208 F C 2.504 178.019 175.800 -0.475 0.000 1.095 208 F CA 1.686 59.204 58.000 -0.803 0.000 1.249 208 F CB -0.194 38.297 39.000 -0.847 0.000 0.995 208 F HN 0.032 nan 8.300 nan 0.000 0.480 209 R N 0.702 121.080 120.500 -0.203 0.000 2.148 209 R HA -0.099 4.245 4.340 0.006 0.000 0.227 209 R C 1.957 178.120 176.300 -0.229 0.000 1.103 209 R CA 1.273 57.246 56.100 -0.212 0.000 0.983 209 R CB -1.030 29.217 30.300 -0.088 0.000 0.874 209 R HN 0.486 nan 8.270 nan 0.000 0.451 210 E N -0.463 119.620 120.200 -0.196 0.000 2.285 210 E HA -0.066 4.288 4.350 0.006 0.000 0.194 210 E C 1.306 177.784 176.600 -0.202 0.000 0.997 210 E CA 1.498 57.804 56.400 -0.157 0.000 0.845 210 E CB 0.242 29.883 29.700 -0.099 0.000 0.782 210 E HN 0.486 nan 8.360 nan 0.000 0.491 211 T N -2.958 111.405 114.554 -0.317 0.000 3.058 211 T HA 0.120 4.474 4.350 0.006 0.000 0.247 211 T C 0.820 175.273 174.700 -0.413 0.000 0.987 211 T CA -0.252 61.668 62.100 -0.301 0.000 1.062 211 T CB 0.212 68.954 68.868 -0.210 0.000 1.048 211 T HN -0.118 nan 8.240 nan 0.000 0.468 212 V N 3.435 122.896 119.914 -0.755 0.000 2.239 212 V HA 0.394 4.517 4.120 0.006 0.000 0.267 212 V C 0.823 176.501 176.094 -0.694 0.000 1.056 212 V CA -0.801 61.026 62.300 -0.788 0.000 0.830 212 V CB 0.944 32.030 31.823 -1.228 0.000 1.090 212 V HN 0.273 nan 8.190 nan 0.000 0.459 213 K N 2.376 122.553 120.400 -0.371 0.000 2.211 213 K HA -0.074 4.250 4.320 0.006 0.000 0.203 213 K C 1.150 177.648 176.600 -0.169 0.000 1.050 213 K CA 1.121 57.257 56.287 -0.251 0.000 0.945 213 K CB 0.120 32.526 32.500 -0.157 0.000 0.732 213 K HN 0.832 nan 8.250 nan 0.000 0.451 214 D N -0.587 119.732 120.400 -0.134 0.000 2.402 214 D HA 0.084 4.728 4.640 0.006 0.000 0.216 214 D C 0.726 177.033 176.300 0.011 0.000 1.128 214 D CA -0.267 53.708 54.000 -0.043 0.000 0.833 214 D CB -0.121 40.669 40.800 -0.016 0.000 0.971 214 D HN -0.031 nan 8.370 nan 0.000 0.503 215 G N -0.213 108.580 108.800 -0.012 0.000 2.511 215 G HA2 0.546 4.510 3.960 0.006 0.000 0.316 215 G HA3 0.546 4.510 3.960 0.006 0.000 0.316 215 G C -0.572 174.560 174.900 0.388 0.000 1.210 215 G CA -0.794 44.442 45.100 0.226 0.000 0.969 215 G HN -0.019 nan 8.290 nan 0.000 0.492 216 K N -0.361 120.301 120.400 0.437 0.000 2.378 216 K HA 0.532 4.855 4.320 0.006 0.000 0.252 216 K C -1.449 175.274 176.600 0.205 0.000 0.931 216 K CA -0.568 55.926 56.287 0.344 0.000 0.794 216 K CB 2.808 35.494 32.500 0.309 0.000 1.181 216 K HN 0.384 nan 8.250 nan 0.000 0.425 217 I N 1.033 121.561 120.570 -0.070 0.000 2.582 217 I HA 0.590 4.764 4.170 0.006 0.000 0.292 217 I C -0.535 175.202 176.117 -0.634 0.000 1.066 217 I CA -0.201 60.822 61.300 -0.462 0.000 1.053 217 I CB 1.853 39.179 38.000 -1.123 0.000 1.241 217 I HN 0.772 nan 8.210 nan 0.000 0.421 218 G N 6.337 114.545 108.800 -0.987 0.000 3.058 218 G HA2 0.680 4.644 3.960 0.006 0.000 0.282 218 G HA3 0.680 4.644 3.960 0.006 0.000 0.282 218 G C -1.876 172.682 174.900 -0.569 0.000 1.248 218 G CA -0.610 43.747 45.100 -1.237 0.000 0.822 218 G HN 0.702 nan 8.290 nan 0.000 0.579 219 I N -1.004 119.240 120.570 -0.543 0.000 2.841 219 I HA 0.641 4.815 4.170 0.006 0.000 0.298 219 I C -1.517 174.165 176.117 -0.724 0.000 1.304 219 I CA -0.873 60.110 61.300 -0.528 0.000 1.019 219 I CB 2.299 39.917 38.000 -0.636 0.000 1.282 219 I HN 0.377 nan 8.210 nan 0.000 0.432 220 V N 6.495 125.962 119.914 -0.745 0.000 2.555 220 V HA 0.568 4.691 4.120 0.006 0.000 0.302 220 V C -1.090 174.564 176.094 -0.733 0.000 1.038 220 V CA -0.347 61.601 62.300 -0.587 0.000 0.887 220 V CB 1.694 33.366 31.823 -0.253 0.000 0.991 220 V HN 0.454 nan 8.190 nan 0.000 0.434 221 F N 3.812 123.775 119.950 0.021 0.000 2.540 221 F HA 0.489 5.020 4.527 0.007 0.000 0.317 221 F C 0.482 176.340 175.800 0.097 0.000 1.104 221 F CA -1.382 56.642 58.000 0.040 0.000 0.913 221 F CB 1.505 40.589 39.000 0.140 0.000 1.170 221 F HN 0.568 nan 8.300 nan 0.000 0.450 222 N N 2.649 121.501 118.700 0.254 0.000 2.482 222 N HA 0.268 5.012 4.740 0.006 0.000 0.260 222 N C -1.125 174.482 175.510 0.162 0.000 1.236 222 N CA -0.190 52.961 53.050 0.167 0.000 0.938 222 N CB 1.047 39.571 38.487 0.063 0.000 1.128 222 N HN 0.621 nan 8.380 nan 0.000 0.448 223 N N -0.984 117.820 118.700 0.174 0.000 2.367 223 N HA 0.391 5.134 4.740 0.006 0.000 0.278 223 N C -1.111 174.507 175.510 0.180 0.000 1.117 223 N CA -0.642 52.547 53.050 0.232 0.000 0.867 223 N CB 2.274 41.031 38.487 0.450 0.000 1.649 223 N HN 0.779 nan 8.380 nan 0.000 0.479 224 G N -0.005 108.810 108.800 0.025 0.000 2.533 224 G HA2 0.422 4.386 3.960 0.006 0.000 0.304 224 G HA3 0.422 4.386 3.960 0.006 0.000 0.304 224 G C -1.828 172.938 174.900 -0.223 0.000 1.263 224 G CA -0.297 44.699 45.100 -0.174 0.000 0.964 224 G HN 0.415 nan 8.290 nan 0.000 0.479 225 Y N 1.727 121.932 120.300 -0.159 0.000 2.518 225 Y HA 0.629 5.182 4.550 0.006 0.000 0.344 225 Y C -1.191 174.463 175.900 -0.410 0.000 0.982 225 Y CA -2.326 55.652 58.100 -0.203 0.000 1.234 225 Y CB -0.027 38.462 38.460 0.049 0.000 1.114 225 Y HN 0.229 nan 8.280 nan 0.000 0.515 226 F N 4.468 124.210 119.950 -0.347 0.000 2.404 226 F HA 0.439 4.970 4.527 0.006 0.000 0.345 226 F C 0.226 175.644 175.800 -0.636 0.000 1.110 226 F CA -0.543 57.246 58.000 -0.351 0.000 1.130 226 F CB 0.993 39.896 39.000 -0.161 0.000 1.129 226 F HN 0.405 nan 8.300 nan 0.000 0.500 227 E N 4.174 124.179 120.200 -0.325 0.000 2.277 227 E HA 0.388 4.742 4.350 0.006 0.000 0.266 227 E C -2.684 173.845 176.600 -0.119 0.000 0.901 227 E CA -2.399 53.803 56.400 -0.331 0.000 0.782 227 E CB 2.180 31.646 29.700 -0.390 0.000 1.228 227 E HN 0.196 nan 8.360 nan 0.000 0.424 228 P HA 0.079 nan 4.420 nan 0.000 0.280 228 P C -0.161 177.131 177.300 -0.013 0.000 1.244 228 P CA 0.006 63.086 63.100 -0.032 0.000 0.784 228 P CB 1.372 33.061 31.700 -0.019 0.000 0.913 229 A N 3.176 125.999 122.820 0.004 0.000 2.019 229 A HA 0.026 4.350 4.320 0.006 0.000 0.219 229 A C 1.057 178.652 177.584 0.019 0.000 1.164 229 A CA 1.698 53.746 52.037 0.018 0.000 0.644 229 A CB -0.620 18.397 19.000 0.029 0.000 0.805 229 A HN 0.747 nan 8.150 nan 0.000 0.449 230 S N -2.883 112.827 115.700 0.016 0.000 2.672 230 S HA 0.369 4.843 4.470 0.006 0.000 0.271 230 S C -0.180 174.426 174.600 0.011 0.000 1.171 230 S CA 0.317 58.526 58.200 0.015 0.000 0.817 230 S CB 0.947 64.158 63.200 0.018 0.000 1.150 230 S HN 0.521 nan 8.310 nan 0.000 0.478 231 E N -0.701 119.505 120.200 0.010 0.000 2.403 231 E HA 0.299 4.653 4.350 0.006 0.000 0.188 231 E C -0.120 176.481 176.600 0.001 0.000 1.056 231 E CA -0.455 55.950 56.400 0.007 0.000 0.892 231 E CB -0.906 28.800 29.700 0.011 0.000 1.049 231 E HN 0.651 nan 8.360 nan 0.000 0.465 232 K N 0.546 120.944 120.400 -0.003 0.000 2.469 232 K HA 0.034 4.358 4.320 0.006 0.000 0.274 232 K C 1.285 177.870 176.600 -0.025 0.000 0.983 232 K CA 0.559 56.835 56.287 -0.018 0.000 0.974 232 K CB 0.710 33.198 32.500 -0.020 0.000 0.913 232 K HN 0.117 nan 8.250 nan 0.000 0.493 233 E N 2.026 122.200 120.200 -0.043 0.000 2.150 233 E HA -0.160 4.194 4.350 0.006 0.000 0.193 233 E C 1.570 178.135 176.600 -0.057 0.000 0.985 233 E CA 1.638 58.012 56.400 -0.043 0.000 0.814 233 E CB -0.076 29.594 29.700 -0.050 0.000 0.752 233 E HN 0.714 nan 8.360 nan 0.000 0.466 234 E N -0.135 120.001 120.200 -0.106 0.000 2.274 234 E HA -0.169 4.184 4.350 0.006 0.000 0.194 234 E C 1.244 177.855 176.600 0.018 0.000 0.996 234 E CA 1.320 57.639 56.400 -0.135 0.000 0.840 234 E CB -0.259 29.168 29.700 -0.456 0.000 0.772 234 E HN 0.354 nan 8.360 nan 0.000 0.491 235 D N 1.204 121.617 120.400 0.022 0.000 2.162 235 D HA 0.064 4.707 4.640 0.006 0.000 0.205 235 D C 2.183 178.495 176.300 0.021 0.000 0.964 235 D CA 0.656 54.682 54.000 0.043 0.000 0.847 235 D CB -0.123 40.696 40.800 0.032 0.000 0.988 235 D HN 0.238 nan 8.370 nan 0.000 0.480 236 I N 0.229 120.806 120.570 0.013 0.000 2.394 236 I HA -0.217 3.956 4.170 0.006 0.000 0.251 236 I C 2.594 178.730 176.117 0.031 0.000 1.136 236 I CA 0.520 61.831 61.300 0.017 0.000 1.425 236 I CB -0.080 37.930 38.000 0.018 0.000 1.079 236 I HN -0.097 nan 8.210 nan 0.000 0.425 237 R N 0.812 121.329 120.500 0.029 0.000 2.115 237 R HA 0.034 4.378 4.340 0.006 0.000 0.226 237 R C 2.331 178.672 176.300 0.068 0.000 1.100 237 R CA 1.133 57.261 56.100 0.046 0.000 0.980 237 R CB -0.895 29.419 30.300 0.023 0.000 0.875 237 R HN 0.521 nan 8.270 nan 0.000 0.445 238 A N 0.079 122.931 122.820 0.054 0.000 1.902 238 A HA -0.073 4.251 4.320 0.006 0.000 0.217 238 A C 2.425 180.005 177.584 -0.006 0.000 1.181 238 A CA 1.884 53.942 52.037 0.035 0.000 0.623 238 A CB -0.767 18.239 19.000 0.011 0.000 0.818 238 A HN 0.362 nan 8.150 nan 0.000 0.443 239 V N 0.419 120.320 119.914 -0.021 0.000 2.287 239 V HA -0.314 3.810 4.120 0.006 0.000 0.248 239 V C 2.687 178.792 176.094 0.018 0.000 1.053 239 V CA 2.309 64.586 62.300 -0.038 0.000 1.027 239 V CB -0.864 30.954 31.823 -0.009 0.000 0.646 239 V HN 0.532 nan 8.190 nan 0.000 0.447 240 R N -0.885 119.662 120.500 0.080 0.000 2.091 240 R HA -0.206 4.138 4.340 0.006 0.000 0.238 240 R C 2.267 178.640 176.300 0.122 0.000 1.136 240 R CA 2.105 58.286 56.100 0.136 0.000 0.959 240 R CB -0.763 29.615 30.300 0.131 0.000 0.856 240 R HN 0.560 nan 8.270 nan 0.000 0.437 241 F N 1.519 121.442 119.950 -0.045 0.000 2.102 241 F HA -0.192 4.339 4.527 0.006 0.000 0.298 241 F C 2.319 178.044 175.800 -0.124 0.000 1.105 241 F CA 1.410 59.360 58.000 -0.083 0.000 1.239 241 F CB -0.141 38.770 39.000 -0.148 0.000 0.991 241 F HN -0.148 nan 8.300 nan 0.000 0.474 242 M N -0.125 119.263 119.600 -0.352 0.000 2.080 242 M HA -0.231 4.253 4.480 0.006 0.000 0.260 242 M C 2.324 178.259 176.300 -0.608 0.000 1.068 242 M CA 2.018 56.859 55.300 -0.765 0.000 1.109 242 M CB -1.930 29.880 32.600 -1.317 0.000 1.342 242 M HN 0.356 nan 8.290 nan 0.000 0.405 243 H N 0.569 119.450 119.070 -0.315 0.000 2.319 243 H HA -0.165 4.395 4.556 0.006 0.000 0.297 243 H C 1.985 177.235 175.328 -0.131 0.000 1.097 243 H CA 2.381 58.425 56.048 -0.008 0.000 1.285 243 H CB -0.118 29.749 29.762 0.174 0.000 1.368 243 H HN 0.483 nan 8.280 nan 0.000 0.495 244 Q N -1.695 117.955 119.800 -0.249 0.000 2.167 244 Q HA -0.093 4.251 4.340 0.006 0.000 0.202 244 Q C 1.780 177.627 176.000 -0.255 0.000 0.970 244 Q CA 1.203 56.843 55.803 -0.271 0.000 0.855 244 Q CB -0.032 28.656 28.738 -0.083 0.000 0.911 244 Q HN 0.458 nan 8.270 nan 0.000 0.438 245 F N 1.025 120.640 119.950 -0.558 0.000 2.262 245 F HA 0.082 4.613 4.527 0.006 0.000 0.292 245 F C 1.600 177.182 175.800 -0.364 0.000 1.081 245 F CA 0.873 58.597 58.000 -0.460 0.000 1.355 245 F CB 0.022 38.532 39.000 -0.818 0.000 1.069 245 F HN -0.037 nan 8.300 nan 0.000 0.506 246 N N 0.159 118.474 118.700 -0.641 0.000 2.415 246 N HA -0.023 4.721 4.740 0.006 0.000 0.176 246 N C 0.025 175.135 175.510 -0.667 0.000 1.042 246 N CA 0.259 52.695 53.050 -1.023 0.000 0.902 246 N CB 0.016 38.115 38.487 -0.645 0.000 0.986 246 N HN 0.247 nan 8.380 nan 0.000 0.447 247 N N 0.448 118.922 118.700 -0.377 0.000 2.725 247 N HA 0.083 4.827 4.740 0.006 0.000 0.312 247 N C 1.078 176.384 175.510 -0.340 0.000 1.295 247 N CA -0.515 52.383 53.050 -0.254 0.000 0.914 247 N CB -0.128 38.244 38.487 -0.192 0.000 1.177 247 N HN 0.027 nan 8.380 nan 0.000 0.601 248 Y N -0.910 119.340 120.300 -0.083 0.000 2.298 248 Y HA 0.066 4.619 4.550 0.006 0.000 0.287 248 Y C -1.216 174.473 175.900 -0.351 0.000 1.164 248 Y CA 0.788 58.688 58.100 -0.334 0.000 1.229 248 Y CB -2.184 36.202 38.460 -0.123 0.000 0.977 248 Y HN 0.426 nan 8.280 nan 0.000 0.538 249 P HA -0.189 nan 4.420 nan 0.000 0.219 249 P C 1.824 179.029 177.300 -0.159 0.000 1.146 249 P CA 1.284 64.318 63.100 -0.110 0.000 0.808 249 P CB -0.088 31.486 31.700 -0.209 0.000 0.779 250 L N -1.844 119.218 121.223 -0.268 0.000 2.127 250 L HA -0.124 4.220 4.340 0.006 0.000 0.211 250 L C 1.670 178.218 176.870 -0.536 0.000 1.089 250 L CA 2.034 56.669 54.840 -0.342 0.000 0.757 250 L CB -1.003 40.768 42.059 -0.480 0.000 0.899 250 L HN -0.110 nan 8.230 nan 0.000 0.434 251 F N -2.202 117.617 119.950 -0.218 0.000 2.622 251 F HA 0.172 4.703 4.527 0.007 0.000 0.288 251 F C 1.974 177.594 175.800 -0.300 0.000 1.120 251 F CA 0.157 58.014 58.000 -0.239 0.000 1.423 251 F CB -0.275 38.539 39.000 -0.311 0.000 1.127 251 F HN -0.144 nan 8.300 nan 0.000 0.588 252 L N -0.202 120.858 121.223 -0.271 0.000 2.240 252 L HA -0.083 4.261 4.340 0.006 0.000 0.211 252 L C 1.904 178.480 176.870 -0.490 0.000 1.106 252 L CA 0.769 55.370 54.840 -0.398 0.000 0.793 252 L CB -0.507 41.195 42.059 -0.595 0.000 0.927 252 L HN 0.158 nan 8.230 nan 0.000 0.446 253 N N 0.033 118.572 118.700 -0.269 0.000 2.106 253 N HA -0.118 4.626 4.740 0.006 0.000 0.188 253 N C -0.932 174.553 175.510 -0.042 0.000 1.029 253 N CA 1.357 54.408 53.050 0.001 0.000 0.848 253 N CB -0.541 38.035 38.487 0.150 0.000 1.007 253 N HN 0.054 nan 8.380 nan 0.000 0.423 254 P HA -0.095 nan 4.420 nan 0.000 0.215 254 P C 1.204 178.437 177.300 -0.112 0.000 1.157 254 P CA 1.141 64.130 63.100 -0.184 0.000 0.868 254 P CB 0.086 31.603 31.700 -0.305 0.000 0.788 255 I N -2.843 117.644 120.570 -0.137 0.000 2.226 255 I HA -0.260 3.914 4.170 0.006 0.000 0.245 255 I C 2.037 177.980 176.117 -0.290 0.000 1.100 255 I CA 1.667 62.839 61.300 -0.214 0.000 1.374 255 I CB -0.421 37.418 38.000 -0.268 0.000 1.057 255 I HN -0.047 nan 8.210 nan 0.000 0.413 256 Y N -0.136 120.129 120.300 -0.059 0.000 2.436 256 Y HA 0.107 4.660 4.550 0.006 0.000 0.288 256 Y C 2.198 178.140 175.900 0.070 0.000 1.112 256 Y CA 0.557 58.672 58.100 0.025 0.000 1.220 256 Y CB 0.116 38.625 38.460 0.082 0.000 1.073 256 Y HN -0.056 nan 8.280 nan 0.000 0.552 257 R N -1.079 119.541 120.500 0.200 0.000 2.404 257 R HA 0.284 4.628 4.340 0.006 0.000 0.237 257 R C 1.066 177.416 176.300 0.083 0.000 0.907 257 R CA 0.589 56.787 56.100 0.163 0.000 1.063 257 R CB 0.742 31.168 30.300 0.209 0.000 1.134 257 R HN 0.275 nan 8.270 nan 0.000 0.529 258 G N 1.893 110.714 108.800 0.035 0.000 2.147 258 G HA2 -0.252 3.712 3.960 0.006 0.000 0.244 258 G HA3 -0.252 3.712 3.960 0.006 0.000 0.244 258 G C -0.464 174.437 174.900 0.002 0.000 1.005 258 G CA 0.611 45.714 45.100 0.005 0.000 0.713 258 G HN 0.381 nan 8.290 nan 0.000 0.515 259 D N -2.078 118.315 120.400 -0.012 0.000 2.653 259 D HA 0.473 5.117 4.640 0.006 0.000 0.258 259 D C -0.198 176.054 176.300 -0.081 0.000 1.252 259 D CA -0.659 53.346 54.000 0.008 0.000 0.777 259 D CB 0.548 41.417 40.800 0.115 0.000 1.339 259 D HN -0.054 nan 8.370 nan 0.000 0.422 260 Y N 0.453 120.829 120.300 0.126 0.000 2.426 260 Y HA 0.272 4.826 4.550 0.006 0.000 0.344 260 Y C -1.377 174.556 175.900 0.055 0.000 1.256 260 Y CA -0.872 57.247 58.100 0.032 0.000 1.451 260 Y CB -0.204 38.225 38.460 -0.052 0.000 1.342 260 Y HN 0.107 nan 8.280 nan 0.000 0.600 261 P HA -0.017 nan 4.420 nan 0.000 0.270 261 P C 0.592 177.982 177.300 0.150 0.000 1.223 261 P CA -0.094 63.103 63.100 0.162 0.000 0.785 261 P CB 0.657 32.430 31.700 0.121 0.000 0.923 262 E N 1.379 121.655 120.200 0.127 0.000 2.049 262 E HA -0.190 4.164 4.350 0.006 0.000 0.198 262 E C 1.554 178.222 176.600 0.113 0.000 1.007 262 E CA 1.376 57.842 56.400 0.109 0.000 0.809 262 E CB -0.354 29.401 29.700 0.092 0.000 0.749 262 E HN 0.331 nan 8.360 nan 0.000 0.450 263 L N 0.500 121.807 121.223 0.139 0.000 2.131 263 L HA -0.169 4.174 4.340 0.006 0.000 0.210 263 L C 2.594 179.622 176.870 0.264 0.000 1.092 263 L CA 0.627 55.589 54.840 0.203 0.000 0.759 263 L CB -0.354 41.873 42.059 0.281 0.000 0.903 263 L HN 0.134 nan 8.230 nan 0.000 0.435 264 V N 0.098 120.131 119.914 0.198 0.000 2.307 264 V HA -0.265 3.859 4.120 0.006 0.000 0.245 264 V C 2.412 178.542 176.094 0.060 0.000 1.045 264 V CA 1.503 63.913 62.300 0.183 0.000 1.024 264 V CB -0.267 31.642 31.823 0.143 0.000 0.651 264 V HN 0.335 nan 8.190 nan 0.000 0.449 265 L N -0.122 121.120 121.223 0.032 0.000 2.083 265 L HA -0.222 4.122 4.340 0.006 0.000 0.209 265 L C 2.602 179.430 176.870 -0.070 0.000 1.083 265 L CA 2.001 56.811 54.840 -0.049 0.000 0.752 265 L CB -0.519 41.562 42.059 0.037 0.000 0.899 265 L HN 0.458 nan 8.230 nan 0.000 0.433 266 E N 0.024 120.226 120.200 0.004 0.000 2.085 266 E HA -0.289 4.065 4.350 0.006 0.000 0.194 266 E C 2.096 178.668 176.600 -0.046 0.000 0.994 266 E CA 1.513 57.904 56.400 -0.016 0.000 0.801 266 E CB -0.091 29.625 29.700 0.027 0.000 0.743 266 E HN 0.415 nan 8.360 nan 0.000 0.453 267 F N 0.060 119.914 119.950 -0.161 0.000 2.234 267 F HA 0.188 4.718 4.527 0.006 0.000 0.296 267 F C 1.600 177.204 175.800 -0.327 0.000 1.089 267 F CA 1.377 59.245 58.000 -0.219 0.000 1.343 267 F CB 0.110 39.013 39.000 -0.162 0.000 1.040 267 F HN 0.052 nan 8.300 nan 0.000 0.498 268 A N -0.085 122.401 122.820 -0.556 0.000 2.545 268 A HA 0.250 4.573 4.320 0.006 0.000 0.263 268 A C 2.003 179.060 177.584 -0.879 0.000 1.202 268 A CA -0.246 51.212 52.037 -0.964 0.000 0.959 268 A CB -0.587 17.575 19.000 -1.396 0.000 1.124 268 A HN 0.269 nan 8.150 nan 0.000 0.543 269 R N 0.840 120.973 120.500 -0.611 0.000 2.134 269 R HA -0.279 4.065 4.340 0.006 0.000 0.248 269 R C 1.862 177.846 176.300 -0.527 0.000 1.143 269 R CA 2.308 58.135 56.100 -0.454 0.000 0.957 269 R CB -0.116 30.000 30.300 -0.307 0.000 0.867 269 R HN 0.537 nan 8.270 nan 0.000 0.441 270 E N -0.300 119.433 120.200 -0.778 0.000 2.160 270 E HA -0.196 4.158 4.350 0.006 0.000 0.195 270 E C 1.402 177.567 176.600 -0.725 0.000 0.991 270 E CA 1.654 57.594 56.400 -0.767 0.000 0.810 270 E CB -0.265 28.834 29.700 -1.002 0.000 0.742 270 E HN 0.535 nan 8.360 nan 0.000 0.466 271 Y N -0.338 119.589 120.300 -0.621 0.000 2.503 271 Y HA 0.281 4.835 4.550 0.006 0.000 0.278 271 Y C 0.708 176.428 175.900 -0.301 0.000 1.111 271 Y CA -0.158 57.539 58.100 -0.672 0.000 1.270 271 Y CB -0.205 37.759 38.460 -0.825 0.000 1.063 271 Y HN -0.076 nan 8.280 nan 0.000 0.548 272 L N 2.009 123.085 121.223 -0.245 0.000 2.436 272 L HA 0.230 4.574 4.340 0.006 0.000 0.265 272 L C -2.028 174.806 176.870 -0.060 0.000 1.168 272 L CA -2.019 52.707 54.840 -0.190 0.000 0.815 272 L CB 0.138 41.928 42.059 -0.449 0.000 1.109 272 L HN -0.128 nan 8.230 nan 0.000 0.462 273 P HA -0.080 nan 4.420 nan 0.000 0.265 273 P C 0.141 177.501 177.300 0.101 0.000 1.187 273 P CA 0.106 63.228 63.100 0.038 0.000 0.766 273 P CB 0.594 32.303 31.700 0.014 0.000 0.820 274 E N 2.937 123.177 120.200 0.068 0.000 2.106 274 E HA -0.189 4.165 4.350 0.006 0.000 0.192 274 E C 0.315 176.939 176.600 0.041 0.000 0.984 274 E CA 1.685 58.124 56.400 0.065 0.000 0.806 274 E CB -0.591 29.121 29.700 0.019 0.000 0.750 274 E HN 0.456 nan 8.360 nan 0.000 0.458 275 N N -0.115 118.589 118.700 0.005 0.000 2.378 275 N HA 0.065 4.809 4.740 0.006 0.000 0.243 275 N C 0.115 175.565 175.510 -0.100 0.000 1.137 275 N CA 0.111 53.118 53.050 -0.071 0.000 0.862 275 N CB 0.076 38.541 38.487 -0.036 0.000 1.116 275 N HN 0.323 nan 8.380 nan 0.000 0.499 276 Y N 0.248 120.501 120.300 -0.078 0.000 2.274 276 Y HA -0.081 4.473 4.550 0.006 0.000 0.290 276 Y C 2.053 177.984 175.900 0.053 0.000 1.145 276 Y CA 0.957 58.955 58.100 -0.171 0.000 1.203 276 Y CB -0.162 38.054 38.460 -0.406 0.000 0.984 276 Y HN -0.089 nan 8.280 nan 0.000 0.533 277 K N 0.538 120.304 120.400 -1.057 0.000 2.209 277 K HA -0.184 4.140 4.320 0.006 0.000 0.204 277 K C 1.139 177.618 176.600 -0.201 0.000 1.048 277 K CA 1.512 57.411 56.287 -0.647 0.000 0.940 277 K CB -0.242 31.834 32.500 -0.708 0.000 0.729 277 K HN 0.358 nan 8.250 nan 0.000 0.451 278 D N 1.243 121.558 120.400 -0.143 0.000 2.271 278 D HA -0.167 4.477 4.640 0.006 0.000 0.207 278 D C 0.945 177.256 176.300 0.018 0.000 0.983 278 D CA 1.096 55.069 54.000 -0.045 0.000 0.878 278 D CB -0.068 40.717 40.800 -0.025 0.000 0.920 278 D HN 0.289 nan 8.370 nan 0.000 0.479 279 D N -0.796 119.658 120.400 0.089 0.000 2.354 279 D HA 0.020 4.664 4.640 0.006 0.000 0.209 279 D C 1.976 178.314 176.300 0.063 0.000 1.015 279 D CA -0.005 54.062 54.000 0.112 0.000 0.867 279 D CB 0.137 41.074 40.800 0.228 0.000 0.933 279 D HN 0.144 nan 8.370 nan 0.000 0.520 280 M N 0.493 120.127 119.600 0.056 0.000 2.213 280 M HA -0.106 4.378 4.480 0.006 0.000 0.263 280 M C 2.290 178.589 176.300 -0.001 0.000 1.062 280 M CA 0.737 56.050 55.300 0.022 0.000 1.105 280 M CB -0.851 31.755 32.600 0.009 0.000 1.385 280 M HN -0.054 nan 8.290 nan 0.000 0.417 281 S N 0.516 116.214 115.700 -0.002 0.000 2.359 281 S HA -0.198 4.276 4.470 0.006 0.000 0.224 281 S C 1.742 176.338 174.600 -0.007 0.000 1.035 281 S CA 1.753 59.950 58.200 -0.005 0.000 1.018 281 S CB -0.092 63.105 63.200 -0.005 0.000 0.876 281 S HN 0.534 nan 8.310 nan 0.000 0.448 282 E N 0.290 120.488 120.200 -0.003 0.000 2.153 282 E HA -0.032 4.322 4.350 0.006 0.000 0.194 282 E C 1.951 178.545 176.600 -0.010 0.000 0.988 282 E CA 1.294 57.690 56.400 -0.007 0.000 0.811 282 E CB -0.230 29.469 29.700 -0.001 0.000 0.746 282 E HN 0.588 nan 8.360 nan 0.000 0.466 283 I N 1.118 121.683 120.570 -0.008 0.000 2.700 283 I HA -0.246 3.928 4.170 0.006 0.000 0.261 283 I C 1.825 177.936 176.117 -0.010 0.000 1.219 283 I CA 0.995 62.296 61.300 0.001 0.000 1.463 283 I CB -0.075 37.914 38.000 -0.018 0.000 1.092 283 I HN 0.107 nan 8.210 nan 0.000 0.452 284 Q N 0.528 120.309 119.800 -0.032 0.000 2.415 284 Q HA -0.048 4.295 4.340 0.006 0.000 0.206 284 Q C 0.344 176.303 176.000 -0.067 0.000 0.946 284 Q CA -0.135 55.631 55.803 -0.062 0.000 0.951 284 Q CB 0.015 28.729 28.738 -0.040 0.000 1.026 284 Q HN 0.271 nan 8.270 nan 0.000 0.510 285 E N 2.669 122.840 120.200 -0.049 0.000 2.820 285 E HA -0.155 4.199 4.350 0.006 0.000 0.251 285 E C -0.401 176.156 176.600 -0.072 0.000 0.944 285 E CA 0.472 56.838 56.400 -0.057 0.000 0.955 285 E CB 0.280 29.936 29.700 -0.075 0.000 0.904 285 E HN -0.031 nan 8.360 nan 0.000 0.513 286 K N 5.200 125.567 120.400 -0.055 0.000 2.451 286 K HA 0.097 4.421 4.320 0.006 0.000 0.280 286 K C 0.051 176.622 176.600 -0.047 0.000 1.020 286 K CA -0.176 56.081 56.287 -0.049 0.000 1.008 286 K CB 0.130 32.629 32.500 -0.002 0.000 0.917 286 K HN 0.611 nan 8.250 nan 0.000 0.478 287 I N 0.490 121.028 120.570 -0.053 0.000 2.750 287 I HA 0.291 4.464 4.170 0.006 0.000 0.308 287 I C -0.016 176.115 176.117 0.023 0.000 1.016 287 I CA -0.856 60.416 61.300 -0.047 0.000 1.098 287 I CB 1.827 39.790 38.000 -0.061 0.000 1.279 287 I HN 0.538 nan 8.210 nan 0.000 0.454 288 D N 2.657 123.063 120.400 0.011 0.000 2.301 288 D HA 0.149 4.793 4.640 0.006 0.000 0.206 288 D C -0.136 176.358 176.300 0.323 0.000 0.979 288 D CA 1.358 55.462 54.000 0.174 0.000 0.874 288 D CB 0.357 41.307 40.800 0.251 0.000 0.968 288 D HN 0.558 nan 8.370 nan 0.000 0.510 289 F N -1.587 118.460 119.950 0.162 0.000 2.719 289 F HA 0.528 5.059 4.527 0.006 0.000 0.309 289 F C -1.543 174.373 175.800 0.193 0.000 1.138 289 F CA -1.397 56.728 58.000 0.210 0.000 0.943 289 F CB 1.057 40.260 39.000 0.339 0.000 1.304 289 F HN -0.406 nan 8.300 nan 0.000 0.445 290 V N 1.650 121.804 119.914 0.400 0.000 2.459 290 V HA 0.792 4.916 4.120 0.006 0.000 0.295 290 V C 0.246 176.599 176.094 0.431 0.000 1.029 290 V CA -0.366 62.100 62.300 0.277 0.000 0.874 290 V CB 1.529 33.513 31.823 0.270 0.000 0.985 290 V HN 1.150 nan 8.190 nan 0.000 0.438 291 G N 4.746 113.709 108.800 0.271 0.000 2.343 291 G HA2 0.668 4.632 3.960 0.006 0.000 0.319 291 G HA3 0.668 4.632 3.960 0.006 0.000 0.319 291 G C -0.985 174.024 174.900 0.183 0.000 1.126 291 G CA -0.518 44.749 45.100 0.279 0.000 0.889 291 G HN 0.585 nan 8.290 nan 0.000 0.457 292 L N 2.571 123.940 121.223 0.244 0.000 2.313 292 L HA 0.385 4.729 4.340 0.006 0.000 0.283 292 L C -0.598 176.416 176.870 0.240 0.000 1.013 292 L CA -1.183 53.824 54.840 0.277 0.000 0.816 292 L CB 1.721 43.960 42.059 0.301 0.000 1.236 292 L HN 0.357 nan 8.230 nan 0.000 0.419 293 N N 2.217 121.057 118.700 0.234 0.000 2.487 293 N HA 0.474 5.217 4.740 0.006 0.000 0.292 293 N C -1.303 174.386 175.510 0.298 0.000 1.108 293 N CA -0.248 52.925 53.050 0.205 0.000 0.956 293 N CB 1.686 40.289 38.487 0.194 0.000 1.176 293 N HN 0.439 nan 8.380 nan 0.000 0.484 294 Y N 1.035 121.361 120.300 0.044 0.000 2.442 294 Y HA 0.316 4.870 4.550 0.006 0.000 0.330 294 Y C -1.140 174.724 175.900 -0.059 0.000 1.100 294 Y CA -0.539 57.627 58.100 0.111 0.000 1.034 294 Y CB 0.706 39.276 38.460 0.183 0.000 1.285 294 Y HN 0.582 nan 8.280 nan 0.000 0.440 295 Y N 1.794 121.688 120.300 -0.676 0.000 2.550 295 Y HA 0.323 4.877 4.550 0.006 0.000 0.275 295 Y C 0.474 176.141 175.900 -0.388 0.000 1.148 295 Y CA 0.491 58.406 58.100 -0.309 0.000 1.200 295 Y CB 1.057 39.436 38.460 -0.136 0.000 1.299 295 Y HN 0.526 nan 8.280 nan 0.000 0.509 296 S N -0.633 114.688 115.700 -0.631 0.000 2.570 296 S HA 0.802 5.276 4.470 0.006 0.000 0.270 296 S C -0.463 173.924 174.600 -0.355 0.000 1.149 296 S CA -0.455 57.556 58.200 -0.317 0.000 0.837 296 S CB 1.776 64.776 63.200 -0.334 0.000 1.124 296 S HN 0.258 nan 8.310 nan 0.000 0.465 297 G N 0.436 109.069 108.800 -0.278 0.000 2.454 297 G HA2 0.717 4.681 3.960 0.006 0.000 0.329 297 G HA3 0.717 4.681 3.960 0.006 0.000 0.329 297 G C -1.351 173.162 174.900 -0.644 0.000 1.177 297 G CA -0.628 44.325 45.100 -0.245 0.000 0.951 297 G HN 0.750 nan 8.290 nan 0.000 0.485 298 H N 0.364 119.398 119.070 -0.061 0.000 2.856 298 H HA 0.272 4.832 4.556 0.006 0.000 0.355 298 H C -1.253 174.153 175.328 0.129 0.000 1.079 298 H CA -0.606 55.526 56.048 0.140 0.000 1.240 298 H CB 2.475 32.499 29.762 0.438 0.000 1.701 298 H HN 0.387 nan 8.280 nan 0.000 0.527 299 L N 3.239 124.607 121.223 0.242 0.000 2.305 299 L HA 0.350 4.693 4.340 0.006 0.000 0.281 299 L C -0.734 176.220 176.870 0.142 0.000 1.085 299 L CA -0.275 54.646 54.840 0.135 0.000 0.813 299 L CB 0.842 42.958 42.059 0.095 0.000 1.157 299 L HN 0.361 nan 8.230 nan 0.000 0.436 300 V N 5.265 125.204 119.914 0.043 0.000 2.680 300 V HA 0.614 4.737 4.120 0.006 0.000 0.309 300 V C -0.538 175.528 176.094 -0.047 0.000 1.052 300 V CA -0.772 61.487 62.300 -0.068 0.000 0.908 300 V CB 2.029 33.767 31.823 -0.141 0.000 1.001 300 V HN 0.862 nan 8.190 nan 0.000 0.431 301 K N 3.142 123.504 120.400 -0.063 0.000 2.443 301 K HA 0.655 4.978 4.320 0.006 0.000 0.251 301 K C -0.839 175.756 176.600 -0.008 0.000 0.972 301 K CA -0.782 55.503 56.287 -0.003 0.000 0.833 301 K CB 2.195 34.710 32.500 0.025 0.000 1.317 301 K HN 0.389 nan 8.250 nan 0.000 0.441 302 F N 2.232 122.137 119.950 -0.075 0.000 2.578 302 F HA 0.151 4.682 4.527 0.006 0.000 0.376 302 F C -0.414 175.346 175.800 -0.066 0.000 1.085 302 F CA 0.632 58.582 58.000 -0.083 0.000 1.260 302 F CB 0.713 39.670 39.000 -0.071 0.000 1.095 302 F HN 0.641 nan 8.300 nan 0.000 0.573 303 D N 8.463 128.345 120.400 -0.863 0.000 2.575 303 D HA 0.252 4.896 4.640 0.006 0.000 0.250 303 D C -2.146 173.638 176.300 -0.861 0.000 1.279 303 D CA -2.037 51.604 54.000 -0.598 0.000 0.925 303 D CB 2.220 42.840 40.800 -0.300 0.000 1.261 303 D HN 0.233 nan 8.370 nan 0.000 0.567 304 P HA -0.001 nan 4.420 nan 0.000 0.226 304 P C 0.320 177.489 177.300 -0.217 0.000 1.153 304 P CA 0.623 63.487 63.100 -0.393 0.000 0.777 304 P CB 0.726 32.436 31.700 0.017 0.000 0.794 305 D N -0.619 119.672 120.400 -0.180 0.000 2.360 305 D HA 0.175 4.819 4.640 0.006 0.000 0.210 305 D C 0.960 177.201 176.300 -0.099 0.000 1.047 305 D CA 0.186 54.125 54.000 -0.101 0.000 0.854 305 D CB 0.208 40.973 40.800 -0.058 0.000 0.936 305 D HN 0.123 nan 8.370 nan 0.000 0.514 306 A N 1.276 124.006 122.820 -0.150 0.000 2.295 306 A HA 0.574 4.897 4.320 0.006 0.000 0.318 306 A C -2.431 175.088 177.584 -0.109 0.000 1.134 306 A CA -1.376 50.599 52.037 -0.104 0.000 0.827 306 A CB 0.452 19.389 19.000 -0.105 0.000 1.136 306 A HN -0.166 nan 8.150 nan 0.000 0.493 307 P HA 0.264 nan 4.420 nan 0.000 0.264 307 P C 0.567 177.799 177.300 -0.114 0.000 1.193 307 P CA 1.665 64.746 63.100 -0.031 0.000 0.763 307 P CB 0.833 32.541 31.700 0.013 0.000 0.810 308 A N 3.481 126.216 122.820 -0.141 0.000 3.132 308 A HA -0.330 3.994 4.320 0.006 0.000 0.266 308 A C 0.912 178.203 177.584 -0.487 0.000 1.216 308 A CA 1.559 53.309 52.037 -0.478 0.000 0.985 308 A CB -2.530 15.905 19.000 -0.942 0.000 1.102 308 A HN 0.686 nan 8.150 nan 0.000 0.833 309 K N -3.358 116.831 120.400 -0.352 0.000 3.129 309 K HA -0.164 4.159 4.320 0.006 0.000 0.273 309 K C -0.151 176.137 176.600 -0.520 0.000 1.123 309 K CA 1.016 57.007 56.287 -0.493 0.000 0.800 309 K CB -2.632 29.566 32.500 -0.503 0.000 1.238 309 K HN 1.729 nan 8.250 nan 0.000 0.492 310 V N 0.218 119.916 119.914 -0.360 0.000 2.709 310 V HA 0.712 4.836 4.120 0.006 0.000 0.308 310 V C -0.675 175.273 176.094 -0.243 0.000 1.062 310 V CA 0.304 62.427 62.300 -0.295 0.000 0.901 310 V CB 2.234 33.908 31.823 -0.249 0.000 1.003 310 V HN 0.408 nan 8.190 nan 0.000 0.425 311 S N 5.430 120.992 115.700 -0.230 0.000 2.595 311 S HA 0.775 5.249 4.470 0.006 0.000 0.281 311 S C -0.960 173.535 174.600 -0.175 0.000 1.117 311 S CA -0.667 57.450 58.200 -0.137 0.000 0.873 311 S CB 1.625 64.815 63.200 -0.016 0.000 1.108 311 S HN 0.608 nan 8.310 nan 0.000 0.477 312 F N 0.904 120.879 119.950 0.042 0.000 2.399 312 F HA 0.553 5.084 4.527 0.006 0.000 0.342 312 F C 0.178 176.023 175.800 0.075 0.000 1.106 312 F CA -0.588 57.459 58.000 0.079 0.000 1.196 312 F CB 1.221 40.283 39.000 0.104 0.000 1.163 312 F HN 0.352 nan 8.300 nan 0.000 0.547 313 V N 2.252 122.315 119.914 0.248 0.000 2.409 313 V HA 0.196 4.320 4.120 0.006 0.000 0.291 313 V C -0.067 176.132 176.094 0.175 0.000 1.020 313 V CA -1.145 61.254 62.300 0.166 0.000 0.848 313 V CB 1.385 33.271 31.823 0.106 0.000 0.990 313 V HN 0.720 nan 8.190 nan 0.000 0.430 314 E N 4.829 125.117 120.200 0.147 0.000 2.376 314 E HA 0.225 4.579 4.350 0.006 0.000 0.266 314 E C -0.250 176.412 176.600 0.103 0.000 1.009 314 E CA -0.276 56.201 56.400 0.129 0.000 0.902 314 E CB 0.662 30.427 29.700 0.107 0.000 0.972 314 E HN 0.522 nan 8.360 nan 0.000 0.439 315 R N 2.794 123.353 120.500 0.098 0.000 2.668 315 R HA 0.130 4.474 4.340 0.006 0.000 0.279 315 R C -0.667 175.678 176.300 0.075 0.000 0.976 315 R CA -0.803 55.345 56.100 0.079 0.000 0.978 315 R CB 0.913 31.257 30.300 0.074 0.000 1.133 315 R HN 0.448 nan 8.270 nan 0.000 0.484 316 D N 2.618 123.057 120.400 0.065 0.000 2.551 316 D HA 0.145 4.789 4.640 0.006 0.000 0.223 316 D C -1.070 175.271 176.300 0.067 0.000 1.144 316 D CA 0.051 54.088 54.000 0.062 0.000 1.025 316 D CB 0.004 40.836 40.800 0.053 0.000 1.085 316 D HN 0.040 nan 8.370 nan 0.000 0.506 317 L N 3.129 124.399 121.223 0.078 0.000 2.350 317 L HA 0.548 4.891 4.340 0.006 0.000 0.260 317 L C -2.123 174.809 176.870 0.103 0.000 1.015 317 L CA -2.382 52.511 54.840 0.089 0.000 0.821 317 L CB 1.624 43.740 42.059 0.095 0.000 1.370 317 L HN 0.102 nan 8.230 nan 0.000 0.416 318 P HA 0.201 nan 4.420 nan 0.000 0.264 318 P C -1.218 176.185 177.300 0.172 0.000 1.193 318 P CA 0.111 63.299 63.100 0.146 0.000 0.763 318 P CB 0.359 32.159 31.700 0.166 0.000 0.810 319 K N 0.806 121.302 120.400 0.159 0.000 2.340 319 K HA 0.536 4.860 4.320 0.006 0.000 0.244 319 K C 0.507 177.156 176.600 0.082 0.000 0.973 319 K CA -0.801 55.564 56.287 0.129 0.000 0.828 319 K CB 1.506 34.055 32.500 0.083 0.000 1.226 319 K HN 0.417 nan 8.250 nan 0.000 0.437 320 T N -2.109 112.394 114.554 -0.085 0.000 2.814 320 T HA 0.283 4.637 4.350 0.006 0.000 0.284 320 T C 1.292 175.745 174.700 -0.412 0.000 0.998 320 T CA -0.227 61.577 62.100 -0.493 0.000 0.935 320 T CB 1.016 69.414 68.868 -0.784 0.000 1.167 320 T HN 0.545 nan 8.240 nan 0.000 0.545 321 A N 0.179 122.668 122.820 -0.552 0.000 2.125 321 A HA 0.023 4.347 4.320 0.006 0.000 0.219 321 A C 2.199 179.525 177.584 -0.430 0.000 1.156 321 A CA 0.983 52.798 52.037 -0.370 0.000 0.671 321 A CB -0.909 17.891 19.000 -0.334 0.000 0.794 321 A HN 0.747 nan 8.150 nan 0.000 0.459 322 M N -1.565 117.622 119.600 -0.687 0.000 2.562 322 M HA 0.106 4.590 4.480 0.006 0.000 0.257 322 M C 1.601 177.567 176.300 -0.558 0.000 1.099 322 M CA 0.910 55.682 55.300 -0.881 0.000 1.099 322 M CB -1.252 30.046 32.600 -2.169 0.000 1.427 322 M HN 0.785 nan 8.290 nan 0.000 0.489 323 G N -0.396 108.218 108.800 -0.310 0.000 2.143 323 G HA2 -0.194 3.769 3.960 0.006 0.000 0.249 323 G HA3 -0.194 3.769 3.960 0.006 0.000 0.249 323 G C -0.493 174.484 174.900 0.127 0.000 0.981 323 G CA -0.219 44.845 45.100 -0.059 0.000 0.665 323 G HN 0.411 nan 8.290 nan 0.000 0.528 324 W N 1.566 122.847 121.300 -0.031 0.000 2.287 324 W HA 0.593 5.257 4.660 0.006 0.000 0.313 324 W C 0.634 177.157 176.519 0.006 0.000 1.267 324 W CA -1.588 55.748 57.345 -0.016 0.000 1.201 324 W CB 0.191 29.647 29.460 -0.006 0.000 1.196 324 W HN 0.228 nan 8.180 nan 0.000 0.536 325 E N 2.342 122.663 120.200 0.202 0.000 2.376 325 E HA 0.122 4.476 4.350 0.006 0.000 0.266 325 E C -0.186 176.540 176.600 0.210 0.000 1.009 325 E CA -0.046 56.444 56.400 0.150 0.000 0.902 325 E CB 0.737 30.478 29.700 0.068 0.000 0.972 325 E HN 0.215 nan 8.360 nan 0.000 0.439 326 I N 3.783 124.512 120.570 0.266 0.000 2.308 326 I HA 0.067 4.240 4.170 0.006 0.000 0.293 326 I C -0.575 175.697 176.117 0.259 0.000 1.078 326 I CA -0.329 61.189 61.300 0.364 0.000 1.292 326 I CB 0.494 38.752 38.000 0.429 0.000 1.423 326 I HN 0.214 nan 8.210 nan 0.000 0.493 327 V N 8.529 128.617 119.914 0.291 0.000 2.383 327 V HA 0.182 4.306 4.120 0.006 0.000 0.264 327 V C -1.777 174.445 176.094 0.213 0.000 1.001 327 V CA -0.993 61.451 62.300 0.239 0.000 0.828 327 V CB 0.972 32.968 31.823 0.289 0.000 1.069 327 V HN 0.538 nan 8.190 nan 0.000 0.451 328 P HA -0.186 nan 4.420 nan 0.000 0.216 328 P C 1.638 178.812 177.300 -0.211 0.000 1.150 328 P CA 1.245 64.025 63.100 -0.532 0.000 0.837 328 P CB 0.290 31.684 31.700 -0.510 0.000 0.786 329 E N -0.221 119.934 120.200 -0.075 0.000 2.338 329 E HA -0.101 4.253 4.350 0.006 0.000 0.197 329 E C 2.093 178.603 176.600 -0.149 0.000 1.007 329 E CA 1.511 57.881 56.400 -0.050 0.000 0.849 329 E CB -1.559 28.134 29.700 -0.012 0.000 0.774 329 E HN 0.215 nan 8.360 nan 0.000 0.506 330 G N 2.021 110.709 108.800 -0.186 0.000 2.442 330 G HA2 -0.237 3.727 3.960 0.006 0.000 0.219 330 G HA3 -0.237 3.727 3.960 0.006 0.000 0.219 330 G C 1.614 176.119 174.900 -0.659 0.000 1.141 330 G CA 0.747 45.609 45.100 -0.398 0.000 0.763 330 G HN 0.344 nan 8.290 nan 0.000 0.554 331 I N -0.909 119.211 120.570 -0.749 0.000 2.439 331 I HA -0.056 4.117 4.170 0.006 0.000 0.251 331 I C 2.362 178.393 176.117 -0.144 0.000 1.139 331 I CA 0.828 61.786 61.300 -0.570 0.000 1.438 331 I CB -0.020 37.906 38.000 -0.123 0.000 1.085 331 I HN 0.362 nan 8.210 nan 0.000 0.427 332 Y N 0.247 120.446 120.300 -0.169 0.000 2.114 332 Y HA -0.339 4.215 4.550 0.006 0.000 0.284 332 Y C 2.307 178.144 175.900 -0.104 0.000 1.143 332 Y CA 2.086 60.127 58.100 -0.098 0.000 1.135 332 Y CB -0.751 37.663 38.460 -0.077 0.000 0.980 332 Y HN 0.312 nan 8.280 nan 0.000 0.499 333 W N 0.766 121.824 121.300 -0.403 0.000 2.317 333 W HA -0.314 4.349 4.660 0.006 0.000 0.318 333 W C 2.233 178.577 176.519 -0.292 0.000 1.227 333 W CA 2.512 59.584 57.345 -0.456 0.000 1.269 333 W CB -0.679 28.393 29.460 -0.647 0.000 1.155 333 W HN 0.266 nan 8.180 nan 0.000 0.484 334 I N 0.392 120.978 120.570 0.026 0.000 2.226 334 I HA -0.286 3.888 4.170 0.006 0.000 0.245 334 I C 2.352 178.411 176.117 -0.097 0.000 1.100 334 I CA 1.691 63.048 61.300 0.096 0.000 1.374 334 I CB -0.760 37.425 38.000 0.309 0.000 1.057 334 I HN 0.028 nan 8.210 nan 0.000 0.413 335 L N -0.104 121.023 121.223 -0.159 0.000 2.017 335 L HA -0.229 4.114 4.340 0.006 0.000 0.208 335 L C 2.565 179.255 176.870 -0.300 0.000 1.073 335 L CA 1.201 55.937 54.840 -0.173 0.000 0.745 335 L CB -0.838 41.154 42.059 -0.111 0.000 0.894 335 L HN 0.109 nan 8.230 nan 0.000 0.432 336 K N 0.331 120.435 120.400 -0.492 0.000 2.063 336 K HA -0.217 4.107 4.320 0.006 0.000 0.208 336 K C 2.099 178.421 176.600 -0.463 0.000 1.048 336 K CA 1.393 57.368 56.287 -0.520 0.000 0.928 336 K CB -0.289 31.770 32.500 -0.734 0.000 0.713 336 K HN 0.113 nan 8.250 nan 0.000 0.442 337 K N 0.998 121.037 120.400 -0.602 0.000 2.097 337 K HA -0.056 4.268 4.320 0.006 0.000 0.205 337 K C 1.987 178.461 176.600 -0.210 0.000 1.050 337 K CA 0.615 56.588 56.287 -0.524 0.000 0.938 337 K CB -0.275 31.653 32.500 -0.954 0.000 0.718 337 K HN -0.066 nan 8.250 nan 0.000 0.442 338 V N 0.874 120.650 119.914 -0.229 0.000 2.427 338 V HA -0.222 3.901 4.120 0.006 0.000 0.248 338 V C 2.196 178.147 176.094 -0.239 0.000 1.051 338 V CA 2.029 64.095 62.300 -0.389 0.000 1.048 338 V CB -0.269 31.185 31.823 -0.616 0.000 0.666 338 V HN 0.411 nan 8.190 nan 0.000 0.456 339 K N 0.110 120.380 120.400 -0.217 0.000 2.002 339 K HA -0.258 4.066 4.320 0.006 0.000 0.209 339 K C 2.212 178.701 176.600 -0.185 0.000 1.048 339 K CA 2.182 58.361 56.287 -0.180 0.000 0.930 339 K CB -0.418 31.982 32.500 -0.167 0.000 0.714 339 K HN 0.631 nan 8.250 nan 0.000 0.438 340 E N 0.366 120.443 120.200 -0.205 0.000 2.097 340 E HA -0.252 4.102 4.350 0.006 0.000 0.196 340 E C 1.589 178.059 176.600 -0.217 0.000 1.000 340 E CA 1.750 58.034 56.400 -0.192 0.000 0.804 340 E CB 0.077 29.653 29.700 -0.207 0.000 0.740 340 E HN 0.456 nan 8.360 nan 0.000 0.454 341 E N -1.526 118.510 120.200 -0.273 0.000 2.122 341 E HA -0.094 4.260 4.350 0.006 0.000 0.190 341 E C 1.050 177.186 176.600 -0.774 0.000 0.977 341 E CA 0.801 56.900 56.400 -0.502 0.000 0.820 341 E CB 0.247 29.638 29.700 -0.516 0.000 0.770 341 E HN 0.392 nan 8.360 nan 0.000 0.462 342 Y N -0.906 119.293 120.300 -0.168 0.000 2.476 342 Y HA 0.200 4.754 4.550 0.006 0.000 0.261 342 Y C 0.202 175.818 175.900 -0.474 0.000 1.077 342 Y CA -0.566 57.319 58.100 -0.358 0.000 1.240 342 Y CB 0.374 38.582 38.460 -0.421 0.000 1.317 342 Y HN -0.124 nan 8.280 nan 0.000 0.540 343 N N 1.405 119.982 118.700 -0.205 0.000 2.699 343 N HA -0.131 4.612 4.740 0.006 0.000 0.256 343 N C -2.855 172.551 175.510 -0.173 0.000 0.993 343 N CA 0.169 53.117 53.050 -0.170 0.000 0.759 343 N CB -0.388 38.020 38.487 -0.133 0.000 0.906 343 N HN 0.142 nan 8.380 nan 0.000 0.541 344 P HA 0.073 nan 4.420 nan 0.000 0.267 344 P C -1.702 175.623 177.300 0.040 0.000 1.200 344 P CA -0.964 62.129 63.100 -0.012 0.000 0.772 344 P CB 0.492 32.244 31.700 0.086 0.000 0.855 345 P HA -0.074 nan 4.420 nan 0.000 0.217 345 P C 0.054 177.401 177.300 0.078 0.000 1.150 345 P CA 1.510 64.661 63.100 0.085 0.000 0.832 345 P CB 0.513 32.284 31.700 0.119 0.000 0.787 346 E N -1.014 119.263 120.200 0.129 0.000 2.314 346 E HA 0.509 4.863 4.350 0.006 0.000 0.272 346 E C -1.265 175.415 176.600 0.133 0.000 0.884 346 E CA -0.940 55.511 56.400 0.086 0.000 0.753 346 E CB 3.030 32.807 29.700 0.129 0.000 1.213 346 E HN -0.289 nan 8.360 nan 0.000 0.432 347 V N 2.355 122.267 119.914 -0.003 0.000 2.735 347 V HA 0.466 4.590 4.120 0.006 0.000 0.310 347 V C -1.377 174.667 176.094 -0.083 0.000 1.061 347 V CA -0.799 61.550 62.300 0.081 0.000 0.913 347 V CB 1.298 33.155 31.823 0.057 0.000 1.005 347 V HN 0.591 nan 8.190 nan 0.000 0.428 348 Y N 2.663 123.065 120.300 0.170 0.000 2.462 348 Y HA 0.558 5.112 4.550 0.007 0.000 0.346 348 Y C -0.026 175.979 175.900 0.175 0.000 0.976 348 Y CA -1.045 57.130 58.100 0.125 0.000 1.044 348 Y CB 1.905 40.407 38.460 0.071 0.000 1.230 348 Y HN 0.339 nan 8.280 nan 0.000 0.455 349 I N 3.096 123.884 120.570 0.363 0.000 2.347 349 I HA 0.043 4.217 4.170 0.006 0.000 0.294 349 I C 1.087 177.359 176.117 0.258 0.000 1.090 349 I CA 0.158 61.631 61.300 0.288 0.000 1.314 349 I CB 0.422 38.605 38.000 0.305 0.000 1.423 349 I HN 0.811 nan 8.210 nan 0.000 0.503 350 T N 2.426 117.077 114.554 0.161 0.000 3.065 350 T HA 0.235 4.589 4.350 0.006 0.000 0.252 350 T C 0.513 175.232 174.700 0.031 0.000 1.099 350 T CA 0.105 62.198 62.100 -0.012 0.000 1.063 350 T CB 0.302 69.115 68.868 -0.092 0.000 0.948 350 T HN 0.572 nan 8.240 nan 0.000 0.506 351 E N 0.883 121.122 120.200 0.064 0.000 2.347 351 E HA 0.408 4.762 4.350 0.006 0.000 0.285 351 E C -1.501 175.019 176.600 -0.134 0.000 0.925 351 E CA -0.697 55.746 56.400 0.071 0.000 0.779 351 E CB 1.859 31.637 29.700 0.131 0.000 1.233 351 E HN 0.247 nan 8.360 nan 0.000 0.414 352 N N 1.803 120.400 118.700 -0.171 0.000 2.431 352 N HA 0.603 5.347 4.740 0.006 0.000 0.275 352 N C -1.251 174.271 175.510 0.019 0.000 1.091 352 N CA -0.275 52.621 53.050 -0.256 0.000 0.922 352 N CB 2.208 40.700 38.487 0.009 0.000 1.666 352 N HN 0.639 nan 8.380 nan 0.000 0.484 353 G N 0.728 109.582 108.800 0.089 0.000 2.430 353 G HA2 0.723 4.686 3.960 0.006 0.000 0.300 353 G HA3 0.723 4.686 3.960 0.006 0.000 0.300 353 G C -2.127 172.867 174.900 0.156 0.000 1.330 353 G CA -0.084 45.223 45.100 0.346 0.000 0.813 353 G HN 0.729 nan 8.290 nan 0.000 0.487 354 A N -1.357 121.460 122.820 -0.006 0.000 2.574 354 A HA 0.973 5.296 4.320 0.006 0.000 0.297 354 A C -0.293 176.732 177.584 -0.932 0.000 1.062 354 A CA 0.220 51.920 52.037 -0.561 0.000 0.686 354 A CB 1.408 19.758 19.000 -1.085 0.000 1.285 354 A HN 2.408 nan 8.150 nan 0.000 0.403 355 A N 1.106 123.012 122.820 -1.522 0.000 2.274 355 A HA 0.816 5.140 4.320 0.006 0.000 0.309 355 A C -1.003 175.962 177.584 -1.030 0.000 1.226 355 A CA -0.063 51.171 52.037 -1.339 0.000 0.853 355 A CB -0.185 17.962 19.000 -1.421 0.000 1.146 355 A HN 0.782 nan 8.150 nan 0.000 0.518 356 F N -0.015 119.730 119.950 -0.341 0.000 2.620 356 F HA 0.324 4.854 4.527 0.006 0.000 0.320 356 F C -0.125 175.600 175.800 -0.126 0.000 1.069 356 F CA -0.838 57.044 58.000 -0.195 0.000 0.953 356 F CB 1.829 40.750 39.000 -0.132 0.000 1.322 356 F HN 0.480 nan 8.300 nan 0.000 0.479 357 D N 1.816 122.300 120.400 0.141 0.000 2.600 357 D HA 0.052 4.696 4.640 0.006 0.000 0.226 357 D C -0.606 175.753 176.300 0.098 0.000 1.119 357 D CA 0.203 54.251 54.000 0.080 0.000 1.051 357 D CB -0.439 40.398 40.800 0.062 0.000 1.106 357 D HN 0.312 nan 8.370 nan 0.000 0.491 358 D N 0.774 121.250 120.400 0.126 0.000 2.455 358 D HA 0.065 4.708 4.640 0.006 0.000 0.241 358 D C 0.685 177.060 176.300 0.124 0.000 1.138 358 D CA 0.110 54.194 54.000 0.140 0.000 0.877 358 D CB 1.674 42.621 40.800 0.245 0.000 1.187 358 D HN 0.068 nan 8.370 nan 0.000 0.451 359 V N -0.528 119.392 119.914 0.009 0.000 2.656 359 V HA 0.453 4.577 4.120 0.006 0.000 0.307 359 V C -0.113 175.851 176.094 -0.217 0.000 1.051 359 V CA -1.030 61.234 62.300 -0.060 0.000 0.893 359 V CB 1.846 33.656 31.823 -0.023 0.000 0.999 359 V HN 0.182 nan 8.190 nan 0.000 0.426 360 V N 4.914 124.629 119.914 -0.332 0.000 2.405 360 V HA 0.356 4.480 4.120 0.006 0.000 0.264 360 V C 1.013 176.991 176.094 -0.192 0.000 1.048 360 V CA 0.377 62.451 62.300 -0.376 0.000 0.966 360 V CB 0.457 32.005 31.823 -0.458 0.000 1.015 360 V HN 1.186 nan 8.190 nan 0.000 0.477 361 S N 3.688 119.295 115.700 -0.156 0.000 2.634 361 S HA 0.164 4.638 4.470 0.006 0.000 0.261 361 S C 1.257 175.828 174.600 -0.049 0.000 1.271 361 S CA -0.141 58.025 58.200 -0.055 0.000 0.985 361 S CB 0.624 63.850 63.200 0.042 0.000 0.968 361 S HN 0.878 nan 8.310 nan 0.000 0.568 362 E N 0.663 120.854 120.200 -0.016 0.000 2.209 362 E HA -0.253 4.101 4.350 0.006 0.000 0.196 362 E C 0.699 177.290 176.600 -0.014 0.000 0.993 362 E CA 1.479 57.869 56.400 -0.016 0.000 0.819 362 E CB -0.663 29.033 29.700 -0.006 0.000 0.745 362 E HN 0.785 nan 8.360 nan 0.000 0.477 363 D N 0.317 120.721 120.400 0.005 0.000 2.363 363 D HA 0.018 4.662 4.640 0.006 0.000 0.226 363 D C 1.369 177.655 176.300 -0.022 0.000 1.020 363 D CA 0.732 54.739 54.000 0.012 0.000 0.892 363 D CB -0.071 40.771 40.800 0.071 0.000 0.900 363 D HN 0.393 nan 8.370 nan 0.000 0.531 364 G N -0.001 108.763 108.800 -0.060 0.000 2.148 364 G HA2 -0.337 3.626 3.960 0.006 0.000 0.254 364 G HA3 -0.337 3.626 3.960 0.006 0.000 0.254 364 G C 0.253 175.072 174.900 -0.135 0.000 0.981 364 G CA 0.167 45.212 45.100 -0.091 0.000 0.670 364 G HN 0.507 nan 8.290 nan 0.000 0.528 365 R N -1.428 118.957 120.500 -0.193 0.000 2.856 365 R HA 0.719 5.063 4.340 0.006 0.000 0.258 365 R C -0.651 175.348 176.300 -0.502 0.000 1.066 365 R CA -0.824 55.092 56.100 -0.308 0.000 1.045 365 R CB 2.148 32.249 30.300 -0.330 0.000 1.178 365 R HN 0.098 nan 8.270 nan 0.000 0.499 366 V N 2.595 122.223 119.914 -0.476 0.000 2.349 366 V HA 0.207 4.331 4.120 0.006 0.000 0.284 366 V C -0.699 175.193 176.094 -0.337 0.000 1.014 366 V CA -0.781 61.281 62.300 -0.396 0.000 0.826 366 V CB 1.176 32.855 31.823 -0.241 0.000 1.009 366 V HN 0.678 nan 8.190 nan 0.000 0.431 367 H N 4.281 123.330 119.070 -0.035 0.000 2.820 367 H HA 0.232 4.792 4.556 0.006 0.000 0.248 367 H C -0.100 175.196 175.328 -0.054 0.000 1.714 367 H CA -0.592 55.439 56.048 -0.029 0.000 1.334 367 H CB 0.268 30.009 29.762 -0.036 0.000 1.693 367 H HN 0.753 nan 8.280 nan 0.000 0.548 368 D N 1.379 121.789 120.400 0.017 0.000 2.943 368 D HA -0.034 4.610 4.640 0.006 0.000 0.249 368 D C 1.262 177.489 176.300 -0.122 0.000 1.231 368 D CA -0.539 53.426 54.000 -0.059 0.000 0.979 368 D CB 0.612 41.397 40.800 -0.025 0.000 1.053 368 D HN 0.185 nan 8.370 nan 0.000 0.504 369 Q N 1.851 121.578 119.800 -0.122 0.000 2.197 369 Q HA -0.270 4.073 4.340 0.006 0.000 0.207 369 Q C 1.249 177.088 176.000 -0.268 0.000 0.984 369 Q CA 2.149 57.849 55.803 -0.172 0.000 0.869 369 Q CB -0.224 28.437 28.738 -0.128 0.000 0.906 369 Q HN 0.495 nan 8.270 nan 0.000 0.426 370 N N -0.276 118.185 118.700 -0.398 0.000 2.166 370 N HA -0.223 4.521 4.740 0.006 0.000 0.186 370 N C 1.587 176.719 175.510 -0.631 0.000 1.019 370 N CA 1.786 54.421 53.050 -0.692 0.000 0.856 370 N CB -0.577 37.145 38.487 -1.274 0.000 0.993 370 N HN 0.315 nan 8.380 nan 0.000 0.426 371 R N 0.210 120.453 120.500 -0.429 0.000 2.093 371 R HA 0.207 4.551 4.340 0.006 0.000 0.224 371 R C 2.043 178.327 176.300 -0.027 0.000 1.101 371 R CA 0.459 56.566 56.100 0.011 0.000 0.979 371 R CB -0.173 30.197 30.300 0.115 0.000 0.877 371 R HN 0.214 nan 8.270 nan 0.000 0.441 372 I N 1.281 121.712 120.570 -0.232 0.000 2.163 372 I HA -0.308 3.866 4.170 0.006 0.000 0.243 372 I C 1.525 177.343 176.117 -0.499 0.000 1.085 372 I CA 1.488 62.441 61.300 -0.578 0.000 1.347 372 I CB -0.275 37.280 38.000 -0.742 0.000 1.044 372 I HN 0.194 nan 8.210 nan 0.000 0.408 373 D N -0.133 120.113 120.400 -0.257 0.000 2.123 373 D HA -0.246 4.398 4.640 0.006 0.000 0.196 373 D C 1.895 178.236 176.300 0.068 0.000 0.992 373 D CA 1.350 55.285 54.000 -0.110 0.000 0.833 373 D CB -0.441 40.320 40.800 -0.065 0.000 0.954 373 D HN 0.369 nan 8.370 nan 0.000 0.455 374 Y N 1.295 121.643 120.300 0.081 0.000 2.114 374 Y HA -0.170 4.384 4.550 0.006 0.000 0.284 374 Y C 2.194 178.310 175.900 0.361 0.000 1.143 374 Y CA 1.418 59.695 58.100 0.296 0.000 1.135 374 Y CB -0.434 38.260 38.460 0.389 0.000 0.980 374 Y HN -0.084 nan 8.280 nan 0.000 0.499 375 L N 0.301 121.790 121.223 0.443 0.000 2.017 375 L HA -0.242 4.102 4.340 0.006 0.000 0.208 375 L C 2.649 179.756 176.870 0.394 0.000 1.073 375 L CA 1.988 57.097 54.840 0.449 0.000 0.745 375 L CB -0.665 41.641 42.059 0.410 0.000 0.894 375 L HN 0.169 nan 8.230 nan 0.000 0.432 376 K N 0.389 120.906 120.400 0.196 0.000 2.032 376 K HA -0.226 4.097 4.320 0.006 0.000 0.209 376 K C 2.128 178.861 176.600 0.221 0.000 1.048 376 K CA 1.524 58.000 56.287 0.315 0.000 0.927 376 K CB -0.125 32.456 32.500 0.134 0.000 0.712 376 K HN 0.277 nan 8.250 nan 0.000 0.441 377 A N 0.587 123.484 122.820 0.128 0.000 1.908 377 A HA -0.198 4.126 4.320 0.006 0.000 0.218 377 A C 1.727 179.308 177.584 -0.006 0.000 1.181 377 A CA 1.873 53.926 52.037 0.027 0.000 0.627 377 A CB -0.814 18.152 19.000 -0.057 0.000 0.818 377 A HN 0.480 nan 8.150 nan 0.000 0.445 378 H N -0.542 118.574 119.070 0.076 0.000 2.333 378 H HA 0.097 4.656 4.556 0.006 0.000 0.302 378 H C 1.925 177.397 175.328 0.241 0.000 1.075 378 H CA 1.526 57.668 56.048 0.157 0.000 1.348 378 H CB -0.233 29.642 29.762 0.189 0.000 1.393 378 H HN 0.428 nan 8.280 nan 0.000 0.509 379 I N 0.164 120.943 120.570 0.349 0.000 2.194 379 I HA -0.253 3.920 4.170 0.006 0.000 0.246 379 I C 2.652 178.995 176.117 0.376 0.000 1.093 379 I CA 1.411 62.866 61.300 0.257 0.000 1.355 379 I CB -0.552 37.556 38.000 0.180 0.000 1.046 379 I HN 0.398 nan 8.210 nan 0.000 0.413 380 G N -0.070 108.894 108.800 0.273 0.000 2.442 380 G HA2 -0.230 3.733 3.960 0.006 0.000 0.219 380 G HA3 -0.230 3.733 3.960 0.006 0.000 0.219 380 G C 1.592 176.647 174.900 0.259 0.000 1.141 380 G CA 0.417 45.648 45.100 0.218 0.000 0.763 380 G HN 0.306 nan 8.290 nan 0.000 0.554 381 Q N 0.341 120.259 119.800 0.196 0.000 2.123 381 Q HA 0.094 4.437 4.340 0.006 0.000 0.199 381 Q C 2.964 179.120 176.000 0.259 0.000 0.966 381 Q CA 1.171 57.077 55.803 0.171 0.000 0.845 381 Q CB -0.562 28.230 28.738 0.090 0.000 0.907 381 Q HN 0.453 nan 8.270 nan 0.000 0.439 382 A N 0.020 123.025 122.820 0.308 0.000 1.933 382 A HA -0.186 4.138 4.320 0.006 0.000 0.218 382 A C 1.872 179.591 177.584 0.225 0.000 1.175 382 A CA 1.276 53.507 52.037 0.323 0.000 0.628 382 A CB -1.001 18.269 19.000 0.450 0.000 0.814 382 A HN 0.542 nan 8.150 nan 0.000 0.444 383 W N 0.870 122.166 121.300 -0.006 0.000 2.355 383 W HA -0.195 4.469 4.660 0.006 0.000 0.309 383 W C 2.206 178.579 176.519 -0.244 0.000 1.206 383 W CA 2.193 59.272 57.345 -0.444 0.000 1.284 383 W CB -0.108 29.076 29.460 -0.460 0.000 1.145 383 W HN 0.281 nan 8.180 nan 0.000 0.502 384 K N 0.220 120.655 120.400 0.059 0.000 2.074 384 K HA -0.237 4.087 4.320 0.006 0.000 0.209 384 K C 2.121 178.672 176.600 -0.083 0.000 1.048 384 K CA 1.931 58.150 56.287 -0.115 0.000 0.926 384 K CB -0.571 31.931 32.500 0.004 0.000 0.713 384 K HN 0.184 nan 8.250 nan 0.000 0.444 385 A N 1.252 124.131 122.820 0.099 0.000 1.933 385 A HA -0.125 4.199 4.320 0.006 0.000 0.218 385 A C 2.064 179.574 177.584 -0.124 0.000 1.175 385 A CA 1.381 53.444 52.037 0.043 0.000 0.628 385 A CB -0.511 18.491 19.000 0.005 0.000 0.814 385 A HN 0.365 nan 8.150 nan 0.000 0.444 386 I N -0.341 120.097 120.570 -0.221 0.000 2.286 386 I HA -0.260 3.914 4.170 0.006 0.000 0.248 386 I C 2.332 178.223 176.117 -0.376 0.000 1.115 386 I CA 1.112 62.235 61.300 -0.295 0.000 1.392 386 I CB -0.306 37.446 38.000 -0.414 0.000 1.065 386 I HN 0.338 nan 8.210 nan 0.000 0.418 387 Q N 0.660 120.130 119.800 -0.549 0.000 2.297 387 Q HA -0.131 4.213 4.340 0.006 0.000 0.204 387 Q C 1.186 177.014 176.000 -0.286 0.000 0.962 387 Q CA 1.098 56.583 55.803 -0.531 0.000 0.879 387 Q CB -0.279 27.990 28.738 -0.782 0.000 0.947 387 Q HN 0.605 nan 8.270 nan 0.000 0.462 388 E N -0.745 119.335 120.200 -0.199 0.000 2.451 388 E HA 0.278 4.632 4.350 0.006 0.000 0.194 388 E C 0.501 177.032 176.600 -0.114 0.000 1.027 388 E CA 0.271 56.602 56.400 -0.115 0.000 0.914 388 E CB 0.496 30.175 29.700 -0.035 0.000 1.054 388 E HN 0.407 nan 8.360 nan 0.000 0.461 389 G N 0.642 109.363 108.800 -0.133 0.000 2.195 389 G HA2 -0.257 3.707 3.960 0.006 0.000 0.224 389 G HA3 -0.257 3.707 3.960 0.006 0.000 0.224 389 G C 0.424 175.263 174.900 -0.101 0.000 0.990 389 G CA -0.152 44.883 45.100 -0.108 0.000 0.639 389 G HN 0.163 nan 8.290 nan 0.000 0.514 390 V N 3.032 122.879 119.914 -0.111 0.000 2.529 390 V HA 0.311 4.434 4.120 0.006 0.000 0.292 390 V C -0.872 175.182 176.094 -0.067 0.000 1.028 390 V CA -0.111 62.132 62.300 -0.096 0.000 1.074 390 V CB 1.061 32.823 31.823 -0.102 0.000 0.958 390 V HN 0.275 nan 8.190 nan 0.000 0.481 391 P HA 0.134 nan 4.420 nan 0.000 0.226 391 P C -0.426 176.841 177.300 -0.054 0.000 1.783 391 P CA -0.361 62.713 63.100 -0.044 0.000 0.980 391 P CB 0.191 31.871 31.700 -0.034 0.000 1.967 392 L N 2.091 123.305 121.223 -0.014 0.000 2.369 392 L HA 0.133 4.476 4.340 0.006 0.000 0.279 392 L C 1.188 178.047 176.870 -0.019 0.000 1.108 392 L CA 0.570 55.420 54.840 0.017 0.000 0.852 392 L CB 0.509 42.674 42.059 0.176 0.000 1.169 392 L HN -0.150 nan 8.230 nan 0.000 0.452 393 K N 3.744 123.890 120.400 -0.423 0.000 2.361 393 K HA 0.477 4.800 4.320 0.006 0.000 0.194 393 K C 0.536 176.550 176.600 -0.977 0.000 1.032 393 K CA 0.569 56.476 56.287 -0.634 0.000 1.048 393 K CB 0.533 32.484 32.500 -0.915 0.000 0.842 393 K HN 0.772 nan 8.250 nan 0.000 0.526 394 G N -0.234 107.972 108.800 -0.990 0.000 2.441 394 G HA2 0.390 4.354 3.960 0.006 0.000 0.294 394 G HA3 0.390 4.354 3.960 0.006 0.000 0.294 394 G C -2.251 172.489 174.900 -0.267 0.000 1.393 394 G CA -0.688 43.740 45.100 -1.120 0.000 0.796 394 G HN -0.012 nan 8.290 nan 0.000 0.494 395 Y N -0.314 119.748 120.300 -0.396 0.000 2.399 395 Y HA 0.709 5.263 4.550 0.006 0.000 0.327 395 Y C -2.131 173.771 175.900 0.003 0.000 1.111 395 Y CA -1.524 56.614 58.100 0.064 0.000 1.047 395 Y CB 1.512 40.108 38.460 0.227 0.000 1.259 395 Y HN 0.482 nan 8.280 nan 0.000 0.434 396 F N 5.561 125.345 119.950 -0.277 0.000 2.467 396 F HA 0.561 5.091 4.527 0.006 0.000 0.336 396 F C -0.419 175.211 175.800 -0.283 0.000 1.123 396 F CA -1.207 56.713 58.000 -0.134 0.000 0.964 396 F CB 1.721 40.665 39.000 -0.094 0.000 1.136 396 F HN 0.234 nan 8.300 nan 0.000 0.447 397 V N 3.757 123.688 119.914 0.028 0.000 2.508 397 V HA -0.071 4.053 4.120 0.006 0.000 0.281 397 V C -0.243 175.933 176.094 0.138 0.000 1.041 397 V CA -0.573 61.724 62.300 -0.004 0.000 1.016 397 V CB 0.572 32.283 31.823 -0.188 0.000 0.984 397 V HN 0.733 nan 8.190 nan 0.000 0.478 398 W N 6.056 127.390 121.300 0.058 0.000 2.342 398 W HA 0.544 5.208 4.660 0.006 0.000 0.310 398 W C -0.011 176.632 176.519 0.207 0.000 1.128 398 W CA 0.021 57.441 57.345 0.126 0.000 1.322 398 W CB 1.440 31.002 29.460 0.169 0.000 1.251 398 W HN 0.628 nan 8.180 nan 0.000 0.439 399 S N 4.294 119.835 115.700 -0.265 0.000 2.661 399 S HA 0.285 4.759 4.470 0.006 0.000 0.285 399 S C 0.372 174.795 174.600 -0.295 0.000 1.138 399 S CA -0.719 57.056 58.200 -0.709 0.000 0.855 399 S CB 1.453 63.800 63.200 -1.421 0.000 1.136 399 S HN 0.509 nan 8.310 nan 0.000 0.484 400 L N 2.602 123.682 121.223 -0.239 0.000 1.990 400 L HA 0.281 4.625 4.340 0.006 0.000 0.213 400 L C -0.045 176.747 176.870 -0.129 0.000 1.072 400 L CA 2.002 56.773 54.840 -0.114 0.000 0.755 400 L CB -0.444 41.570 42.059 -0.076 0.000 0.889 400 L HN 0.639 nan 8.230 nan 0.000 0.432 401 L N -0.059 121.056 121.223 -0.180 0.000 2.362 401 L HA 0.362 4.706 4.340 0.006 0.000 0.271 401 L C -0.535 176.269 176.870 -0.110 0.000 1.002 401 L CA -1.270 53.494 54.840 -0.126 0.000 0.818 401 L CB 1.343 43.342 42.059 -0.099 0.000 1.298 401 L HN -0.097 nan 8.230 nan 0.000 0.420 402 D N 2.823 123.178 120.400 -0.074 0.000 2.478 402 D HA 0.108 4.752 4.640 0.006 0.000 0.234 402 D C -0.313 176.060 176.300 0.122 0.000 1.154 402 D CA 0.673 54.674 54.000 0.002 0.000 0.874 402 D CB 0.448 41.167 40.800 -0.135 0.000 1.198 402 D HN 0.703 nan 8.370 nan 0.000 0.455 403 N N -0.267 118.572 118.700 0.232 0.000 3.378 403 N HA 0.145 4.888 4.740 0.006 0.000 0.294 403 N C -1.207 174.428 175.510 0.208 0.000 1.544 403 N CA -0.784 52.424 53.050 0.263 0.000 0.872 403 N CB 0.521 39.044 38.487 0.060 0.000 1.670 403 N HN 0.221 nan 8.380 nan 0.000 0.551 404 F N 1.670 121.526 119.950 -0.156 0.000 2.462 404 F HA 0.197 4.728 4.527 0.007 0.000 0.360 404 F C 0.714 176.124 175.800 -0.649 0.000 1.134 404 F CA -0.277 57.301 58.000 -0.704 0.000 1.148 404 F CB 0.415 39.012 39.000 -0.673 0.000 1.147 404 F HN 0.566 nan 8.300 nan 0.000 0.550 405 E N 7.330 127.029 120.200 -0.835 0.000 2.392 405 E HA 0.161 4.515 4.350 0.006 0.000 0.307 405 E C -0.148 176.060 176.600 -0.654 0.000 1.505 405 E CA -0.077 55.968 56.400 -0.592 0.000 1.716 405 E CB -0.603 29.014 29.700 -0.140 0.000 1.450 405 E HN 0.728 nan 8.360 nan 0.000 0.484 406 W N 0.613 121.373 121.300 -0.901 0.000 2.152 406 W HA -0.471 4.193 4.660 0.006 0.000 0.285 406 W C 1.776 178.072 176.519 -0.371 0.000 1.275 406 W CA 0.842 57.763 57.345 -0.706 0.000 1.220 406 W CB -1.659 27.581 29.460 -0.366 0.000 0.889 406 W HN 0.304 nan 8.180 nan 0.000 0.529 407 A N 0.008 123.086 122.820 0.430 0.000 2.172 407 A HA -0.106 4.218 4.320 0.006 0.000 0.216 407 A C 1.574 179.229 177.584 0.120 0.000 1.154 407 A CA 1.840 54.111 52.037 0.391 0.000 0.701 407 A CB -0.526 18.772 19.000 0.496 0.000 0.789 407 A HN 0.461 nan 8.150 nan 0.000 0.465 408 E N -0.520 119.680 120.200 -0.000 0.000 2.481 408 E HA 0.206 4.560 4.350 0.006 0.000 0.195 408 E C 1.453 177.933 176.600 -0.201 0.000 1.047 408 E CA 0.592 56.953 56.400 -0.066 0.000 0.867 408 E CB -0.408 29.268 29.700 -0.041 0.000 0.858 408 E HN 0.634 nan 8.360 nan 0.000 0.513 409 G N 1.204 109.725 108.800 -0.465 0.000 2.575 409 G HA2 -0.352 3.612 3.960 0.006 0.000 0.267 409 G HA3 -0.352 3.612 3.960 0.006 0.000 0.267 409 G C 0.360 174.895 174.900 -0.608 0.000 1.264 409 G CA 0.394 45.117 45.100 -0.628 0.000 0.935 409 G HN 0.310 nan 8.290 nan 0.000 0.568 410 Y N 1.678 121.902 120.300 -0.126 0.000 2.529 410 Y HA 0.208 4.762 4.550 0.006 0.000 0.290 410 Y C 2.977 178.849 175.900 -0.048 0.000 1.177 410 Y CA 1.270 59.285 58.100 -0.141 0.000 1.305 410 Y CB -0.037 38.196 38.460 -0.378 0.000 1.047 410 Y HN 0.617 nan 8.280 nan 0.000 0.522 411 S N -0.938 114.779 115.700 0.028 0.000 2.507 411 S HA -0.034 4.440 4.470 0.006 0.000 0.235 411 S C 0.536 175.136 174.600 -0.000 0.000 0.988 411 S CA 0.459 58.676 58.200 0.028 0.000 0.944 411 S CB -0.072 63.127 63.200 -0.002 0.000 0.762 411 S HN -0.008 nan 8.310 nan 0.000 0.526 412 K N 1.947 122.343 120.400 -0.007 0.000 2.394 412 K HA 0.418 4.742 4.320 0.006 0.000 0.260 412 K C -0.926 175.701 176.600 0.044 0.000 0.967 412 K CA -0.171 56.093 56.287 -0.040 0.000 0.855 412 K CB 1.667 34.147 32.500 -0.033 0.000 1.101 412 K HN 0.279 nan 8.250 nan 0.000 0.433 413 R N 2.641 123.111 120.500 -0.050 0.000 2.246 413 R HA 0.333 4.676 4.340 0.006 0.000 0.332 413 R C 0.137 176.392 176.300 -0.075 0.000 0.974 413 R CA -0.291 55.815 56.100 0.011 0.000 0.837 413 R CB 0.459 30.748 30.300 -0.019 0.000 1.145 413 R HN 0.462 nan 8.270 nan 0.000 0.467 414 F N 0.442 120.410 119.950 0.030 0.000 2.695 414 F HA 0.220 4.751 4.527 0.006 0.000 0.303 414 F C 1.659 177.457 175.800 -0.004 0.000 1.091 414 F CA -0.315 57.726 58.000 0.068 0.000 1.300 414 F CB 0.689 39.846 39.000 0.262 0.000 1.071 414 F HN 0.605 nan 8.300 nan 0.000 0.578 415 G N 0.941 109.796 108.800 0.092 0.000 2.594 415 G HA2 0.275 4.239 3.960 0.006 0.000 0.243 415 G HA3 0.275 4.239 3.960 0.006 0.000 0.243 415 G C 1.072 175.990 174.900 0.029 0.000 1.229 415 G CA -0.387 44.714 45.100 0.002 0.000 0.843 415 G HN 0.423 nan 8.290 nan 0.000 0.578 416 I N -1.599 118.974 120.570 0.005 0.000 3.793 416 I HA 0.294 4.468 4.170 0.006 0.000 0.315 416 I C -0.339 175.769 176.117 -0.014 0.000 1.275 416 I CA -0.077 61.235 61.300 0.020 0.000 1.214 416 I CB 0.055 38.078 38.000 0.038 0.000 1.018 416 I HN -0.010 nan 8.210 nan 0.000 0.439 417 V N 1.192 121.091 119.914 -0.026 0.000 2.531 417 V HA 0.304 4.427 4.120 0.006 0.000 0.301 417 V C -0.894 175.200 176.094 0.000 0.000 1.034 417 V CA -0.699 61.582 62.300 -0.031 0.000 0.865 417 V CB 1.617 33.403 31.823 -0.062 0.000 0.995 417 V HN 0.190 nan 8.190 nan 0.000 0.424 418 Y N 4.549 124.785 120.300 -0.107 0.000 2.309 418 Y HA 0.571 5.124 4.550 0.006 0.000 0.327 418 Y C -0.172 175.622 175.900 -0.176 0.000 1.172 418 Y CA -0.044 57.982 58.100 -0.124 0.000 1.280 418 Y CB 1.439 39.832 38.460 -0.112 0.000 1.234 418 Y HN 0.394 nan 8.280 nan 0.000 0.512 419 V N 6.322 125.893 119.914 -0.571 0.000 2.378 419 V HA 0.147 4.271 4.120 0.006 0.000 0.288 419 V C -0.792 174.800 176.094 -0.836 0.000 1.016 419 V CA -0.994 60.963 62.300 -0.571 0.000 0.840 419 V CB 1.452 32.895 31.823 -0.633 0.000 0.994 419 V HN 0.716 nan 8.190 nan 0.000 0.431 420 D N 3.750 123.949 120.400 -0.335 0.000 2.365 420 D HA 0.165 4.808 4.640 0.006 0.000 0.237 420 D C 0.460 176.595 176.300 -0.275 0.000 1.190 420 D CA -0.074 53.814 54.000 -0.186 0.000 0.867 420 D CB 0.840 41.666 40.800 0.042 0.000 1.050 420 D HN 0.492 nan 8.370 nan 0.000 0.491 421 Y N 1.472 121.709 120.300 -0.105 0.000 2.509 421 Y HA -0.131 4.423 4.550 0.006 0.000 0.293 421 Y C 2.587 178.428 175.900 -0.098 0.000 1.133 421 Y CA 0.868 58.878 58.100 -0.149 0.000 1.283 421 Y CB -0.279 38.031 38.460 -0.250 0.000 1.001 421 Y HN 0.425 nan 8.280 nan 0.000 0.555 422 S N -1.477 114.258 115.700 0.057 0.000 2.461 422 S HA -0.097 4.376 4.470 0.006 0.000 0.228 422 S C 1.657 176.263 174.600 0.011 0.000 1.005 422 S CA 1.220 59.440 58.200 0.033 0.000 0.942 422 S CB -0.639 62.581 63.200 0.033 0.000 0.776 422 S HN 0.504 nan 8.310 nan 0.000 0.514 423 T N -3.732 110.820 114.554 -0.004 0.000 2.986 423 T HA 0.273 4.627 4.350 0.006 0.000 0.264 423 T C 0.484 175.169 174.700 -0.024 0.000 0.964 423 T CA 0.102 62.194 62.100 -0.012 0.000 0.895 423 T CB 0.068 68.928 68.868 -0.014 0.000 1.163 423 T HN 0.125 nan 8.240 nan 0.000 0.517 424 Q N 0.317 120.093 119.800 -0.040 0.000 2.416 424 Q HA -0.172 4.171 4.340 0.006 0.000 0.235 424 Q C 0.085 176.045 176.000 -0.066 0.000 0.773 424 Q CA 1.044 56.814 55.803 -0.055 0.000 1.286 424 Q CB -1.686 27.038 28.738 -0.024 0.000 1.556 424 Q HN 0.808 nan 8.270 nan 0.000 0.650 425 K N 1.391 121.757 120.400 -0.056 0.000 2.401 425 K HA 0.208 4.532 4.320 0.006 0.000 0.278 425 K C -0.216 176.356 176.600 -0.046 0.000 1.018 425 K CA -0.041 56.221 56.287 -0.043 0.000 0.981 425 K CB 0.515 33.001 32.500 -0.024 0.000 0.933 425 K HN -0.115 nan 8.250 nan 0.000 0.477 426 R N 3.695 124.169 120.500 -0.042 0.000 2.297 426 R HA 0.392 4.736 4.340 0.006 0.000 0.308 426 R C -0.645 175.649 176.300 -0.011 0.000 1.029 426 R CA -0.219 55.860 56.100 -0.035 0.000 0.929 426 R CB 0.733 31.003 30.300 -0.051 0.000 1.046 426 R HN 0.533 nan 8.270 nan 0.000 0.461 427 I N 2.799 123.383 120.570 0.023 0.000 2.410 427 I HA 0.238 4.412 4.170 0.006 0.000 0.286 427 I C -0.483 175.620 176.117 -0.024 0.000 1.009 427 I CA -1.095 60.205 61.300 -0.001 0.000 1.111 427 I CB 2.000 39.980 38.000 -0.033 0.000 1.262 427 I HN 0.186 nan 8.210 nan 0.000 0.443 428 V N 7.157 127.022 119.914 -0.082 0.000 2.529 428 V HA 0.057 4.181 4.120 0.006 0.000 0.292 428 V C 0.690 176.667 176.094 -0.196 0.000 1.028 428 V CA -0.146 62.020 62.300 -0.224 0.000 1.074 428 V CB 0.074 31.605 31.823 -0.487 0.000 0.958 428 V HN 0.657 nan 8.190 nan 0.000 0.481 429 K N 3.205 123.524 120.400 -0.135 0.000 2.102 429 K HA 0.187 4.511 4.320 0.006 0.000 0.244 429 K C 0.628 177.235 176.600 0.012 0.000 1.021 429 K CA -0.724 55.537 56.287 -0.045 0.000 0.913 429 K CB 0.493 32.998 32.500 0.008 0.000 1.062 429 K HN 0.507 nan 8.250 nan 0.000 0.485 430 D N 0.499 120.969 120.400 0.118 0.000 2.182 430 D HA -0.158 4.486 4.640 0.006 0.000 0.201 430 D C 1.858 178.307 176.300 0.247 0.000 0.986 430 D CA 1.634 55.790 54.000 0.261 0.000 0.847 430 D CB -0.223 40.709 40.800 0.221 0.000 0.942 430 D HN 0.548 nan 8.370 nan 0.000 0.467 431 S N -0.479 115.315 115.700 0.156 0.000 2.419 431 S HA -0.076 4.397 4.470 0.006 0.000 0.233 431 S C 2.192 176.972 174.600 0.300 0.000 1.016 431 S CA 1.188 59.523 58.200 0.225 0.000 0.974 431 S CB -0.748 62.529 63.200 0.129 0.000 0.786 431 S HN 0.267 nan 8.310 nan 0.000 0.492 432 G N 0.395 109.260 108.800 0.108 0.000 2.404 432 G HA2 -0.077 3.886 3.960 0.006 0.000 0.215 432 G HA3 -0.077 3.886 3.960 0.006 0.000 0.215 432 G C 1.175 176.095 174.900 0.035 0.000 1.174 432 G CA 0.762 45.873 45.100 0.019 0.000 0.780 432 G HN 0.567 nan 8.290 nan 0.000 0.537 433 Y N -0.887 119.506 120.300 0.156 0.000 2.181 433 Y HA -0.037 4.517 4.550 0.006 0.000 0.288 433 Y C 2.477 178.455 175.900 0.131 0.000 1.146 433 Y CA 0.630 58.795 58.100 0.108 0.000 1.164 433 Y CB -0.788 37.727 38.460 0.092 0.000 0.982 433 Y HN 0.387 nan 8.280 nan 0.000 0.515 434 W N -0.356 121.055 121.300 0.185 0.000 2.335 434 W HA -0.349 4.315 4.660 0.006 0.000 0.311 434 W C 2.373 178.939 176.519 0.077 0.000 1.213 434 W CA 2.191 59.601 57.345 0.108 0.000 1.274 434 W CB -0.984 28.541 29.460 0.108 0.000 1.148 434 W HN 0.179 nan 8.180 nan 0.000 0.498 435 Y N 0.868 121.216 120.300 0.079 0.000 2.242 435 Y HA -0.177 4.377 4.550 0.006 0.000 0.291 435 Y C 2.831 178.543 175.900 -0.314 0.000 1.137 435 Y CA 2.031 60.007 58.100 -0.207 0.000 1.181 435 Y CB -1.201 37.325 38.460 0.110 0.000 0.989 435 Y HN 0.001 nan 8.280 nan 0.000 0.527 436 S N 0.150 115.749 115.700 -0.169 0.000 2.365 436 S HA -0.261 4.213 4.470 0.006 0.000 0.225 436 S C 2.057 176.444 174.600 -0.354 0.000 1.039 436 S CA 1.840 59.900 58.200 -0.234 0.000 1.033 436 S CB -0.487 62.682 63.200 -0.050 0.000 0.887 436 S HN 0.619 nan 8.310 nan 0.000 0.447 437 N N 0.658 119.154 118.700 -0.340 0.000 2.084 437 N HA -0.085 4.659 4.740 0.006 0.000 0.190 437 N C 1.843 177.008 175.510 -0.576 0.000 1.030 437 N CA 1.580 54.397 53.050 -0.388 0.000 0.849 437 N CB -0.696 37.589 38.487 -0.338 0.000 1.012 437 N HN 0.295 nan 8.380 nan 0.000 0.423 438 V N 1.234 120.631 119.914 -0.862 0.000 2.287 438 V HA -0.206 3.918 4.120 0.006 0.000 0.248 438 V C 2.522 177.917 176.094 -1.165 0.000 1.053 438 V CA 1.333 63.000 62.300 -1.054 0.000 1.027 438 V CB -0.603 30.423 31.823 -1.328 0.000 0.646 438 V HN 0.069 nan 8.190 nan 0.000 0.447 439 V N 0.220 119.400 119.914 -1.222 0.000 2.343 439 V HA -0.269 3.855 4.120 0.006 0.000 0.247 439 V C 2.932 178.706 176.094 -0.533 0.000 1.051 439 V CA 2.604 64.266 62.300 -1.063 0.000 1.036 439 V CB -1.319 30.048 31.823 -0.760 0.000 0.654 439 V HN 0.690 nan 8.190 nan 0.000 0.451 440 K N 0.530 120.682 120.400 -0.413 0.000 2.026 440 K HA -0.208 4.116 4.320 0.006 0.000 0.208 440 K C 1.694 178.175 176.600 -0.198 0.000 1.048 440 K CA 2.014 58.158 56.287 -0.238 0.000 0.929 440 K CB -0.953 31.427 32.500 -0.200 0.000 0.713 440 K HN 0.606 nan 8.250 nan 0.000 0.439 441 N N 0.696 119.241 118.700 -0.258 0.000 2.461 441 N HA -0.056 4.688 4.740 0.006 0.000 0.188 441 N C 0.249 175.691 175.510 -0.113 0.000 1.134 441 N CA 0.582 53.526 53.050 -0.177 0.000 0.878 441 N CB -0.024 38.342 38.487 -0.202 0.000 0.972 441 N HN 0.577 nan 8.380 nan 0.000 0.456 442 N N 0.254 118.876 118.700 -0.130 0.000 2.716 442 N HA -0.197 4.547 4.740 0.006 0.000 0.250 442 N C 0.088 175.705 175.510 0.179 0.000 1.033 442 N CA 1.150 54.273 53.050 0.123 0.000 0.727 442 N CB -1.055 37.585 38.487 0.255 0.000 0.950 442 N HN 0.546 nan 8.380 nan 0.000 0.541 443 G N -2.160 106.558 108.800 -0.135 0.000 2.351 443 G HA2 0.291 4.255 3.960 0.006 0.000 0.279 443 G HA3 0.291 4.255 3.960 0.006 0.000 0.279 443 G C -1.386 173.393 174.900 -0.203 0.000 1.297 443 G CA -0.470 44.629 45.100 -0.002 0.000 0.886 443 G HN 0.254 nan 8.290 nan 0.000 0.493 444 L N 0.717 121.878 121.223 -0.103 0.000 2.360 444 L HA 0.827 5.171 4.340 0.006 0.000 0.271 444 L C 0.837 177.627 176.870 -0.134 0.000 1.057 444 L CA -0.341 54.419 54.840 -0.134 0.000 0.803 444 L CB 1.243 43.267 42.059 -0.059 0.000 1.207 444 L HN 1.094 nan 8.230 nan 0.000 0.445 445 E N 0.000 120.140 120.200 -0.099 0.000 2.725 445 E HA 0.000 4.354 4.350 0.006 0.000 0.291 445 E CA 0.000 56.351 56.400 -0.081 0.000 0.976 445 E CB 0.000 29.652 29.700 -0.080 0.000 0.812 445 E HN 0.000 nan 8.360 nan 0.000 0.440