REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2vrj_1_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 0.000 175.839 176.094 -0.425 0.000 1.182 3 V CA 0.000 62.161 62.300 -0.232 0.000 1.235 3 V CB 0.000 31.740 31.823 -0.138 0.000 1.184 4 K N 6.207 126.287 120.400 -0.534 0.000 2.616 4 K HA 0.567 4.871 4.320 -0.027 0.000 0.241 4 K C -0.975 175.348 176.600 -0.463 0.000 0.961 4 K CA -0.802 54.833 56.287 -1.086 0.000 0.942 4 K CB 1.720 33.233 32.500 -1.645 0.000 1.153 4 K HN 0.459 nan 8.250 nan 0.000 0.452 5 K N 2.562 122.916 120.400 -0.078 0.000 2.156 5 K HA 0.373 4.677 4.320 -0.027 0.000 0.271 5 K C -0.322 176.482 176.600 0.340 0.000 0.995 5 K CA -0.511 55.894 56.287 0.196 0.000 0.890 5 K CB 0.850 33.434 32.500 0.140 0.000 1.073 5 K HN 0.242 nan 8.250 nan 0.000 0.454 6 F N 2.339 122.387 119.950 0.163 0.000 2.378 6 F HA 0.304 4.810 4.527 -0.034 0.000 0.325 6 F C -1.435 174.379 175.800 0.024 0.000 1.097 6 F CA -2.143 55.853 58.000 -0.007 0.000 1.079 6 F CB 0.060 38.782 39.000 -0.463 0.000 1.240 6 F HN 0.338 nan 8.300 nan 0.000 0.519 7 P HA -0.144 nan 4.420 nan 0.000 0.267 7 P C -0.667 176.751 177.300 0.198 0.000 1.175 7 P CA 0.265 63.455 63.100 0.151 0.000 0.763 7 P CB 0.321 32.117 31.700 0.160 0.000 0.795 8 E N 1.056 121.339 120.200 0.140 0.000 2.328 8 E HA 0.264 4.598 4.350 -0.027 0.000 0.265 8 E C 1.113 177.792 176.600 0.132 0.000 1.057 8 E CA 0.868 57.347 56.400 0.131 0.000 0.916 8 E CB -0.635 29.120 29.700 0.091 0.000 0.993 8 E HN 0.710 nan 8.360 nan 0.000 0.446 9 G N 4.129 113.018 108.800 0.148 0.000 2.201 9 G HA2 -0.289 3.655 3.960 -0.027 0.000 0.212 9 G HA3 -0.289 3.655 3.960 -0.027 0.000 0.212 9 G C 0.049 175.007 174.900 0.097 0.000 0.994 9 G CA -0.276 44.892 45.100 0.112 0.000 0.644 9 G HN 0.590 nan 8.290 nan 0.000 0.508 10 F N 1.335 121.266 119.950 -0.032 0.000 2.623 10 F HA 0.451 4.964 4.527 -0.024 0.000 0.383 10 F C 0.592 176.203 175.800 -0.316 0.000 1.077 10 F CA -0.193 57.697 58.000 -0.183 0.000 1.268 10 F CB 0.504 39.383 39.000 -0.201 0.000 1.053 10 F HN 0.125 nan 8.300 nan 0.000 0.571 11 L N 7.720 128.420 121.223 -0.870 0.000 2.272 11 L HA 0.344 4.667 4.340 -0.027 0.000 0.289 11 L C -1.652 174.743 176.870 -0.793 0.000 1.032 11 L CA -0.491 53.994 54.840 -0.593 0.000 0.810 11 L CB 0.486 42.307 42.059 -0.396 0.000 1.205 11 L HN 0.559 nan 8.230 nan 0.000 0.422 12 W N 4.698 125.844 121.300 -0.257 0.000 2.376 12 W HA 0.730 5.379 4.660 -0.019 0.000 0.312 12 W C 0.482 176.825 176.519 -0.294 0.000 1.060 12 W CA -0.465 56.766 57.345 -0.190 0.000 1.221 12 W CB 1.857 31.223 29.460 -0.157 0.000 1.281 12 W HN 0.742 nan 8.180 nan 0.000 0.456 13 G N 0.935 109.607 108.800 -0.213 0.000 2.818 13 G HA2 0.770 4.714 3.960 -0.027 0.000 0.286 13 G HA3 0.770 4.714 3.960 -0.027 0.000 0.286 13 G C -1.201 173.792 174.900 0.156 0.000 1.364 13 G CA -0.922 43.976 45.100 -0.337 0.000 0.938 13 G HN 0.574 nan 8.290 nan 0.000 0.490 14 V N -3.272 116.831 119.914 0.315 0.000 3.074 14 V HA 0.976 5.080 4.120 -0.027 0.000 0.314 14 V C -0.051 176.325 176.094 0.469 0.000 1.117 14 V CA -0.940 61.558 62.300 0.330 0.000 1.014 14 V CB 1.318 33.277 31.823 0.228 0.000 1.057 14 V HN 1.729 nan 8.190 nan 0.000 0.438 15 A N 1.456 124.440 122.820 0.273 0.000 2.414 15 A HA 0.996 5.300 4.320 -0.027 0.000 0.306 15 A C -0.173 177.317 177.584 -0.155 0.000 1.054 15 A CA 0.027 52.183 52.037 0.198 0.000 0.724 15 A CB 1.826 21.049 19.000 0.373 0.000 1.267 15 A HN 1.809 nan 8.150 nan 0.000 0.418 16 T N -1.565 112.922 114.554 -0.111 0.000 2.838 16 T HA 0.906 5.239 4.350 -0.027 0.000 0.292 16 T C -0.429 174.236 174.700 -0.058 0.000 1.113 16 T CA -0.200 61.720 62.100 -0.300 0.000 1.008 16 T CB 1.711 70.516 68.868 -0.104 0.000 1.259 16 T HN 2.159 nan 8.240 nan 0.000 0.520 17 A N 0.634 123.392 122.820 -0.103 0.000 2.449 17 A HA 0.723 5.026 4.320 -0.027 0.000 0.302 17 A C 1.199 178.759 177.584 -0.040 0.000 1.048 17 A CA -0.134 51.775 52.037 -0.214 0.000 0.708 17 A CB 1.409 19.933 19.000 -0.793 0.000 1.274 17 A HN 1.540 nan 8.150 nan 0.000 0.410 18 S N 1.455 117.221 115.700 0.110 0.000 2.389 18 S HA -0.339 4.115 4.470 -0.027 0.000 0.229 18 S C 1.680 176.401 174.600 0.202 0.000 1.048 18 S CA 2.333 60.689 58.200 0.261 0.000 1.117 18 S CB -1.010 62.430 63.200 0.400 0.000 1.020 18 S HN 1.068 nan 8.310 nan 0.000 0.430 19 Y N 2.641 122.998 120.300 0.096 0.000 2.333 19 Y HA -0.030 4.504 4.550 -0.027 0.000 0.290 19 Y C 2.694 178.518 175.900 -0.126 0.000 1.144 19 Y CA 1.639 59.762 58.100 0.038 0.000 1.228 19 Y CB -0.428 38.117 38.460 0.141 0.000 0.985 19 Y HN 0.417 nan 8.280 nan 0.000 0.542 20 Q N -0.519 119.170 119.800 -0.186 0.000 2.230 20 Q HA -0.059 4.265 4.340 -0.027 0.000 0.202 20 Q C 1.961 177.883 176.000 -0.130 0.000 0.963 20 Q CA 1.741 57.369 55.803 -0.292 0.000 0.866 20 Q CB 0.069 28.574 28.738 -0.388 0.000 0.931 20 Q HN 0.756 nan 8.270 nan 0.000 0.452 21 I N -4.190 116.332 120.570 -0.080 0.000 4.124 21 I HA 0.143 4.297 4.170 -0.027 0.000 0.311 21 I C 1.567 177.736 176.117 0.086 0.000 1.259 21 I CA 0.089 61.392 61.300 0.005 0.000 1.315 21 I CB 0.154 38.120 38.000 -0.056 0.000 1.223 21 I HN -0.120 nan 8.210 nan 0.000 0.441 22 E N 2.330 122.580 120.200 0.084 0.000 2.046 22 E HA 0.162 4.496 4.350 -0.027 0.000 0.190 22 E C 1.373 178.026 176.600 0.088 0.000 0.982 22 E CA 0.937 57.456 56.400 0.199 0.000 0.800 22 E CB -0.224 29.614 29.700 0.230 0.000 0.756 22 E HN 0.646 nan 8.360 nan 0.000 0.449 23 G N 0.541 109.296 108.800 -0.075 0.000 2.749 23 G HA2 -0.330 3.613 3.960 -0.027 0.000 0.242 23 G HA3 -0.330 3.613 3.960 -0.027 0.000 0.242 23 G C 0.124 174.915 174.900 -0.183 0.000 1.364 23 G CA -0.165 44.864 45.100 -0.119 0.000 0.888 23 G HN 0.292 nan 8.290 nan 0.000 0.566 24 S N -0.263 115.323 115.700 -0.191 0.000 3.559 24 S HA -0.171 4.283 4.470 -0.027 0.000 0.369 24 S C -0.326 174.040 174.600 -0.389 0.000 0.987 24 S CA 1.403 59.404 58.200 -0.332 0.000 1.187 24 S CB -0.807 62.046 63.200 -0.578 0.000 0.914 24 S HN 0.994 nan 8.310 nan 0.000 0.480 25 P HA -0.073 nan 4.420 nan 0.000 0.219 25 P C 0.879 178.068 177.300 -0.185 0.000 1.146 25 P CA 1.072 64.107 63.100 -0.107 0.000 0.808 25 P CB 0.004 31.752 31.700 0.081 0.000 0.779 26 L N -1.924 119.167 121.223 -0.220 0.000 2.769 26 L HA 0.361 4.684 4.340 -0.027 0.000 0.240 26 L C 1.078 177.842 176.870 -0.178 0.000 1.163 26 L CA -0.626 54.093 54.840 -0.203 0.000 0.962 26 L CB -0.138 41.791 42.059 -0.216 0.000 1.258 26 L HN -0.177 nan 8.230 nan 0.000 0.513 27 A N -0.005 122.661 122.820 -0.257 0.000 2.407 27 A HA 0.199 4.503 4.320 -0.027 0.000 0.248 27 A C 0.494 177.997 177.584 -0.134 0.000 1.082 27 A CA -0.039 51.868 52.037 -0.216 0.000 0.785 27 A CB 0.057 18.849 19.000 -0.346 0.000 1.020 27 A HN 0.507 nan 8.150 nan 0.000 0.489 28 D N 0.531 120.913 120.400 -0.031 0.000 2.746 28 D HA -0.186 4.437 4.640 -0.027 0.000 0.236 28 D C 0.935 177.251 176.300 0.027 0.000 1.129 28 D CA 2.225 56.243 54.000 0.031 0.000 0.691 28 D CB -1.479 39.386 40.800 0.108 0.000 1.077 28 D HN 1.972 nan 8.370 nan 0.000 0.432 29 G N -1.383 107.417 108.800 -0.000 0.000 2.157 29 G HA2 -0.115 3.829 3.960 -0.027 0.000 0.248 29 G HA3 -0.115 3.829 3.960 -0.027 0.000 0.248 29 G C 0.493 175.396 174.900 0.006 0.000 0.979 29 G CA 0.633 45.738 45.100 0.008 0.000 0.650 29 G HN 1.222 nan 8.290 nan 0.000 0.529 30 A N 0.345 123.156 122.820 -0.015 0.000 2.477 30 A HA 0.679 4.983 4.320 -0.027 0.000 0.246 30 A C 1.197 178.762 177.584 -0.032 0.000 1.078 30 A CA 0.923 52.956 52.037 -0.006 0.000 0.770 30 A CB 0.444 19.425 19.000 -0.032 0.000 1.011 30 A HN 1.765 nan 8.150 nan 0.000 0.494 31 G N 1.330 110.126 108.800 -0.008 0.000 2.539 31 G HA2 0.469 4.413 3.960 -0.027 0.000 0.258 31 G HA3 0.469 4.413 3.960 -0.027 0.000 0.258 31 G C 0.257 175.133 174.900 -0.040 0.000 1.202 31 G CA -0.789 44.295 45.100 -0.026 0.000 0.851 31 G HN 0.758 nan 8.290 nan 0.000 0.556 32 M N 0.938 120.500 119.600 -0.062 0.000 2.250 32 M HA 0.177 4.641 4.480 -0.027 0.000 0.325 32 M C 1.012 177.353 176.300 0.068 0.000 1.084 32 M CA 0.066 55.313 55.300 -0.088 0.000 1.161 32 M CB 0.861 33.378 32.600 -0.139 0.000 1.481 32 M HN 0.646 nan 8.290 nan 0.000 0.449 33 S N 1.972 117.751 115.700 0.132 0.000 2.745 33 S HA 0.463 4.917 4.470 -0.027 0.000 0.292 33 S C 0.915 175.653 174.600 0.231 0.000 1.133 33 S CA -0.997 57.320 58.200 0.196 0.000 0.998 33 S CB 0.774 64.116 63.200 0.236 0.000 1.087 33 S HN 0.792 nan 8.310 nan 0.000 0.551 34 I N -3.020 117.688 120.570 0.229 0.000 2.614 34 I HA 0.070 4.223 4.170 -0.027 0.000 0.258 34 I C 1.608 177.736 176.117 0.017 0.000 1.189 34 I CA 0.826 62.228 61.300 0.169 0.000 1.462 34 I CB -0.359 37.684 38.000 0.072 0.000 1.092 34 I HN 0.629 nan 8.210 nan 0.000 0.442 35 W N 0.954 122.257 121.300 0.005 0.000 2.518 35 W HA -0.047 4.597 4.660 -0.026 0.000 0.273 35 W C 2.667 179.133 176.519 -0.089 0.000 1.247 35 W CA 1.421 58.684 57.345 -0.137 0.000 1.288 35 W CB -0.269 28.870 29.460 -0.534 0.000 1.107 35 W HN 0.289 nan 8.180 nan 0.000 0.586 36 H N -0.099 119.029 119.070 0.096 0.000 2.293 36 H HA -0.186 4.353 4.556 -0.027 0.000 0.300 36 H C 2.440 177.917 175.328 0.249 0.000 1.082 36 H CA 3.103 59.317 56.048 0.277 0.000 1.308 36 H CB -0.406 29.466 29.762 0.183 0.000 1.375 36 H HN -0.014 nan 8.280 nan 0.000 0.495 37 T N -1.982 112.623 114.554 0.085 0.000 2.777 37 T HA -0.206 4.128 4.350 -0.027 0.000 0.266 37 T C 2.022 176.733 174.700 0.019 0.000 1.040 37 T CA 1.257 63.310 62.100 -0.077 0.000 1.141 37 T CB -0.955 67.728 68.868 -0.308 0.000 0.868 37 T HN 0.313 nan 8.240 nan 0.000 0.444 38 F N 3.300 123.184 119.950 -0.111 0.000 2.095 38 F HA -0.118 4.393 4.527 -0.027 0.000 0.298 38 F C 2.766 178.532 175.800 -0.057 0.000 1.104 38 F CA 1.908 59.803 58.000 -0.174 0.000 1.232 38 F CB -0.562 38.140 39.000 -0.497 0.000 0.987 38 F HN 0.355 nan 8.300 nan 0.000 0.475 39 S N -1.602 114.181 115.700 0.140 0.000 2.428 39 S HA -0.210 4.243 4.470 -0.027 0.000 0.230 39 S C 1.500 175.999 174.600 -0.167 0.000 1.014 39 S CA 1.315 59.570 58.200 0.092 0.000 0.957 39 S CB -1.075 62.318 63.200 0.322 0.000 0.784 39 S HN 0.589 nan 8.310 nan 0.000 0.499 40 H N 1.255 120.245 119.070 -0.133 0.000 2.543 40 H HA 0.287 4.827 4.556 -0.027 0.000 0.269 40 H C -0.185 175.052 175.328 -0.152 0.000 1.005 40 H CA 0.638 56.581 56.048 -0.175 0.000 1.146 40 H CB -0.003 29.581 29.762 -0.297 0.000 1.353 40 H HN 0.308 nan 8.280 nan 0.000 0.595 41 T N 2.572 117.061 114.554 -0.108 0.000 2.744 41 T HA 0.201 4.535 4.350 -0.027 0.000 0.291 41 T C -2.391 172.213 174.700 -0.160 0.000 0.957 41 T CA -1.644 60.374 62.100 -0.137 0.000 1.002 41 T CB 1.403 70.155 68.868 -0.193 0.000 0.919 41 T HN 0.003 nan 8.240 nan 0.000 0.468 42 P HA 0.236 nan 4.420 nan 0.000 0.265 42 P C 1.081 178.321 177.300 -0.100 0.000 1.193 42 P CA 0.892 63.942 63.100 -0.083 0.000 0.765 42 P CB 0.383 32.053 31.700 -0.050 0.000 0.823 43 G N 2.862 111.611 108.800 -0.085 0.000 2.213 43 G HA2 -0.253 3.691 3.960 -0.027 0.000 0.236 43 G HA3 -0.253 3.691 3.960 -0.027 0.000 0.236 43 G C 1.159 176.000 174.900 -0.098 0.000 0.991 43 G CA -0.025 45.033 45.100 -0.070 0.000 0.629 43 G HN 0.477 nan 8.290 nan 0.000 0.517 44 N N -0.289 118.289 118.700 -0.202 0.000 2.395 44 N HA 0.235 4.959 4.740 -0.027 0.000 0.175 44 N C 0.551 176.016 175.510 -0.075 0.000 1.029 44 N CA 1.284 54.139 53.050 -0.325 0.000 0.897 44 N CB 0.526 38.404 38.487 -1.014 0.000 0.991 44 N HN 0.420 nan 8.380 nan 0.000 0.441 45 V N 1.092 121.009 119.914 0.004 0.000 2.656 45 V HA 0.242 4.345 4.120 -0.027 0.000 0.307 45 V C 0.197 176.349 176.094 0.097 0.000 1.051 45 V CA -1.187 61.205 62.300 0.153 0.000 0.893 45 V CB 2.708 34.714 31.823 0.305 0.000 0.999 45 V HN -0.083 nan 8.190 nan 0.000 0.426 46 K N 3.101 123.557 120.400 0.094 0.000 2.527 46 K HA 0.038 4.341 4.320 -0.027 0.000 0.278 46 K C 0.702 177.341 176.600 0.066 0.000 0.981 46 K CA 0.481 56.805 56.287 0.062 0.000 1.009 46 K CB 0.021 32.548 32.500 0.045 0.000 0.895 46 K HN 0.799 nan 8.250 nan 0.000 0.493 47 N N 1.077 119.807 118.700 0.050 0.000 2.732 47 N HA -0.224 4.500 4.740 -0.027 0.000 0.250 47 N C 0.561 176.100 175.510 0.048 0.000 1.097 47 N CA 1.361 54.440 53.050 0.049 0.000 0.812 47 N CB -1.656 36.868 38.487 0.061 0.000 1.148 47 N HN 1.009 nan 8.380 nan 0.000 0.572 48 G N -0.330 108.497 108.800 0.044 0.000 2.225 48 G HA2 -0.325 3.619 3.960 -0.027 0.000 0.267 48 G HA3 -0.325 3.619 3.960 -0.027 0.000 0.267 48 G C -0.291 174.636 174.900 0.045 0.000 1.024 48 G CA 0.538 45.653 45.100 0.024 0.000 0.784 48 G HN 0.544 nan 8.290 nan 0.000 0.507 49 D N 0.570 121.048 120.400 0.131 0.000 2.399 49 D HA 0.493 5.117 4.640 -0.027 0.000 0.241 49 D C 1.173 177.574 176.300 0.168 0.000 1.133 49 D CA 1.302 55.431 54.000 0.216 0.000 0.890 49 D CB 1.154 42.161 40.800 0.346 0.000 1.201 49 D HN 0.587 nan 8.370 nan 0.000 0.432 50 T N -2.943 111.600 114.554 -0.018 0.000 2.864 50 T HA 0.588 4.921 4.350 -0.027 0.000 0.289 50 T C 0.865 175.195 174.700 -0.617 0.000 1.082 50 T CA -0.903 61.017 62.100 -0.300 0.000 1.009 50 T CB 1.539 70.183 68.868 -0.374 0.000 1.234 50 T HN 0.188 nan 8.240 nan 0.000 0.526 51 G N -0.264 108.086 108.800 -0.749 0.000 3.314 51 G HA2 0.168 4.111 3.960 -0.027 0.000 0.238 51 G HA3 0.168 4.111 3.960 -0.027 0.000 0.238 51 G C 0.540 175.165 174.900 -0.458 0.000 1.184 51 G CA -0.196 44.288 45.100 -1.027 0.000 0.806 51 G HN 0.731 nan 8.290 nan 0.000 0.536 52 D N 0.212 120.515 120.400 -0.161 0.000 2.133 52 D HA -0.116 4.508 4.640 -0.027 0.000 0.195 52 D C 2.355 178.608 176.300 -0.079 0.000 0.997 52 D CA 1.072 55.059 54.000 -0.021 0.000 0.840 52 D CB 0.336 41.168 40.800 0.054 0.000 0.947 52 D HN 0.295 nan 8.370 nan 0.000 0.452 53 V N -0.879 118.968 119.914 -0.112 0.000 2.950 53 V HA 0.402 4.506 4.120 -0.027 0.000 0.231 53 V C 1.261 177.304 176.094 -0.084 0.000 1.205 53 V CA 0.636 62.880 62.300 -0.094 0.000 1.239 53 V CB -0.138 31.620 31.823 -0.109 0.000 1.050 53 V HN 0.319 nan 8.190 nan 0.000 0.498 54 A N 0.144 122.895 122.820 -0.116 0.000 5.277 54 A HA -0.360 3.944 4.320 -0.027 0.000 0.304 54 A C 1.351 178.987 177.584 0.087 0.000 1.976 54 A CA 1.664 53.716 52.037 0.024 0.000 0.715 54 A CB -2.083 16.918 19.000 0.001 0.000 1.275 54 A HN 0.714 nan 8.150 nan 0.000 0.367 55 C N 0.107 119.512 119.300 0.175 0.000 2.754 55 C HA 0.470 4.914 4.460 -0.027 0.000 0.276 55 C C 1.051 176.128 174.990 0.145 0.000 1.264 55 C CA 1.004 60.140 59.018 0.197 0.000 1.700 55 C CB -0.997 26.845 27.740 0.170 0.000 1.885 55 C HN 1.130 nan 8.230 nan 0.000 0.607 56 D N 0.465 120.939 120.400 0.123 0.000 2.811 56 D HA -0.283 4.340 4.640 -0.027 0.000 0.231 56 D C 0.690 177.107 176.300 0.195 0.000 1.157 56 D CA 1.150 55.225 54.000 0.126 0.000 0.716 56 D CB -1.644 39.201 40.800 0.076 0.000 1.077 56 D HN 0.772 nan 8.370 nan 0.000 0.428 57 H N -1.584 117.581 119.070 0.157 0.000 2.518 57 H HA -0.148 4.391 4.556 -0.028 0.000 0.289 57 H C 1.719 177.278 175.328 0.385 0.000 1.051 57 H CA 1.878 58.066 56.048 0.233 0.000 1.280 57 H CB -0.172 29.721 29.762 0.219 0.000 1.380 57 H HN 0.449 nan 8.280 nan 0.000 0.566 58 Y N 0.603 121.031 120.300 0.213 0.000 2.256 58 Y HA -0.238 4.296 4.550 -0.027 0.000 0.288 58 Y C 1.686 177.701 175.900 0.192 0.000 1.155 58 Y CA 1.944 60.050 58.100 0.010 0.000 1.203 58 Y CB -0.082 38.244 38.460 -0.223 0.000 0.980 58 Y HN 0.370 nan 8.280 nan 0.000 0.530 59 N N -0.622 118.200 118.700 0.203 0.000 2.482 59 N HA 0.055 4.778 4.740 -0.027 0.000 0.179 59 N C 0.801 176.335 175.510 0.039 0.000 1.039 59 N CA 0.576 53.708 53.050 0.136 0.000 0.884 59 N CB 0.035 38.578 38.487 0.094 0.000 1.113 59 N HN 0.318 nan 8.380 nan 0.000 0.440 60 R N 1.232 121.724 120.500 -0.014 0.000 2.586 60 R HA 0.138 4.462 4.340 -0.027 0.000 0.306 60 R C 1.403 177.529 176.300 -0.289 0.000 1.079 60 R CA -0.306 55.693 56.100 -0.168 0.000 1.083 60 R CB -0.140 30.117 30.300 -0.072 0.000 1.306 60 R HN 0.373 nan 8.270 nan 0.000 0.567 61 W N 0.666 121.704 121.300 -0.436 0.000 2.358 61 W HA -0.154 4.490 4.660 -0.028 0.000 0.303 61 W C 1.581 177.900 176.519 -0.333 0.000 1.208 61 W CA 1.375 58.295 57.345 -0.707 0.000 1.274 61 W CB -0.958 28.043 29.460 -0.765 0.000 1.138 61 W HN 0.073 nan 8.180 nan 0.000 0.515 62 K N 1.869 121.590 120.400 -1.132 0.000 2.009 62 K HA -0.266 4.038 4.320 -0.027 0.000 0.210 62 K C 1.943 178.277 176.600 -0.444 0.000 1.049 62 K CA 2.202 57.929 56.287 -0.933 0.000 0.929 62 K CB -1.520 30.249 32.500 -1.218 0.000 0.714 62 K HN 0.508 nan 8.250 nan 0.000 0.440 63 E N 0.600 120.569 120.200 -0.384 0.000 2.070 63 E HA -0.279 4.055 4.350 -0.027 0.000 0.197 63 E C 1.584 178.088 176.600 -0.160 0.000 1.004 63 E CA 1.797 58.062 56.400 -0.225 0.000 0.805 63 E CB -0.223 29.367 29.700 -0.183 0.000 0.744 63 E HN 0.584 nan 8.360 nan 0.000 0.451 64 D N 0.405 120.726 120.400 -0.133 0.000 2.117 64 D HA -0.142 4.482 4.640 -0.027 0.000 0.197 64 D C 2.097 178.322 176.300 -0.124 0.000 0.987 64 D CA 1.053 55.014 54.000 -0.066 0.000 0.829 64 D CB -0.219 40.638 40.800 0.096 0.000 0.961 64 D HN 0.352 nan 8.370 nan 0.000 0.460 65 I N 0.921 121.409 120.570 -0.136 0.000 2.252 65 I HA -0.202 3.951 4.170 -0.027 0.000 0.245 65 I C 2.205 178.248 176.117 -0.124 0.000 1.102 65 I CA 0.947 62.150 61.300 -0.162 0.000 1.385 65 I CB -0.144 37.803 38.000 -0.090 0.000 1.064 65 I HN -0.054 nan 8.210 nan 0.000 0.414 66 E N 0.762 120.890 120.200 -0.121 0.000 2.085 66 E HA -0.277 4.057 4.350 -0.027 0.000 0.194 66 E C 2.150 178.704 176.600 -0.078 0.000 0.994 66 E CA 1.775 58.118 56.400 -0.096 0.000 0.801 66 E CB -0.292 29.342 29.700 -0.111 0.000 0.743 66 E HN 0.582 nan 8.360 nan 0.000 0.453 67 I N -0.406 120.112 120.570 -0.086 0.000 2.546 67 I HA -0.162 3.992 4.170 -0.027 0.000 0.255 67 I C 1.859 177.939 176.117 -0.061 0.000 1.163 67 I CA 1.212 62.471 61.300 -0.069 0.000 1.457 67 I CB -0.031 37.925 38.000 -0.072 0.000 1.092 67 I HN 0.007 nan 8.210 nan 0.000 0.434 68 I N 1.118 121.639 120.570 -0.081 0.000 2.142 68 I HA -0.239 3.915 4.170 -0.027 0.000 0.240 68 I C 2.671 178.772 176.117 -0.027 0.000 1.078 68 I CA 1.904 63.170 61.300 -0.056 0.000 1.343 68 I CB -0.828 37.108 38.000 -0.107 0.000 1.046 68 I HN 0.409 nan 8.210 nan 0.000 0.405 69 E N 2.014 122.191 120.200 -0.038 0.000 2.110 69 E HA -0.297 4.037 4.350 -0.027 0.000 0.193 69 E C 2.386 178.975 176.600 -0.017 0.000 0.988 69 E CA 2.157 58.544 56.400 -0.021 0.000 0.804 69 E CB 0.028 29.711 29.700 -0.027 0.000 0.745 69 E HN 0.460 nan 8.360 nan 0.000 0.458 70 K N 1.158 121.545 120.400 -0.022 0.000 2.097 70 K HA -0.062 4.242 4.320 -0.027 0.000 0.206 70 K C 2.204 178.805 176.600 0.002 0.000 1.049 70 K CA 1.415 57.696 56.287 -0.009 0.000 0.933 70 K CB -0.945 nan 32.500 nan 0.000 0.717 70 K HN 0.218 nan 8.250 nan 0.000 0.442 71 L N -0.729 120.491 121.223 -0.005 0.000 2.552 71 L HA 0.142 4.466 4.340 -0.027 0.000 0.227 71 L C 1.992 178.847 176.870 -0.024 0.000 1.146 71 L CA 0.635 55.474 54.840 -0.002 0.000 0.858 71 L CB -0.128 41.937 42.059 0.010 0.000 0.969 71 L HN 0.661 nan 8.230 nan 0.000 0.451 72 G N -0.093 108.696 108.800 -0.019 0.000 2.189 72 G HA2 -0.297 3.647 3.960 -0.027 0.000 0.267 72 G HA3 -0.297 3.647 3.960 -0.027 0.000 0.267 72 G C 0.501 175.387 174.900 -0.024 0.000 0.975 72 G CA 0.301 45.384 45.100 -0.028 0.000 0.644 72 G HN 0.137 nan 8.290 nan 0.000 0.537 73 V N 0.482 120.392 119.914 -0.005 0.000 2.752 73 V HA 0.316 4.420 4.120 -0.027 0.000 0.306 73 V C 2.004 178.135 176.094 0.061 0.000 1.099 73 V CA 2.269 64.592 62.300 0.038 0.000 1.240 73 V CB 0.694 32.597 31.823 0.134 0.000 0.887 73 V HN 0.849 nan 8.190 nan 0.000 0.499 74 K N 3.201 123.647 120.400 0.077 0.000 2.262 74 K HA 0.625 4.929 4.320 -0.027 0.000 0.200 74 K C 0.713 177.354 176.600 0.067 0.000 1.049 74 K CA 1.096 57.425 56.287 0.070 0.000 0.979 74 K CB 0.134 nan 32.500 nan 0.000 0.773 74 K HN 1.188 nan 8.250 nan 0.000 0.474 75 A N -0.523 122.316 122.820 0.031 0.000 2.475 75 A HA 0.658 4.962 4.320 -0.027 0.000 0.301 75 A C -1.767 175.996 177.584 0.299 0.000 1.059 75 A CA -0.621 51.476 52.037 0.099 0.000 0.710 75 A CB 1.086 20.003 19.000 -0.137 0.000 1.288 75 A HN 0.468 nan 8.150 nan 0.000 0.408 76 Y N 1.580 122.064 120.300 0.306 0.000 2.326 76 Y HA 0.576 5.109 4.550 -0.028 0.000 0.331 76 Y C 0.098 176.286 175.900 0.479 0.000 0.962 76 Y CA -1.003 57.316 58.100 0.365 0.000 1.167 76 Y CB 1.209 39.826 38.460 0.261 0.000 1.148 76 Y HN 0.744 nan 8.280 nan 0.000 0.463 77 R N 7.607 128.239 120.500 0.221 0.000 2.207 77 R HA 0.490 4.814 4.340 -0.027 0.000 0.334 77 R C -1.714 174.354 176.300 -0.388 0.000 1.013 77 R CA -0.296 55.694 56.100 -0.184 0.000 0.858 77 R CB 0.100 30.111 30.300 -0.482 0.000 1.094 77 R HN 0.576 nan 8.270 nan 0.000 0.457 78 F N 1.080 120.679 119.950 -0.585 0.000 2.613 78 F HA 0.623 5.133 4.527 -0.028 0.000 0.314 78 F C -1.016 174.648 175.800 -0.226 0.000 1.075 78 F CA -1.132 56.553 58.000 -0.527 0.000 0.945 78 F CB 1.498 40.045 39.000 -0.754 0.000 1.310 78 F HN 0.380 nan 8.300 nan 0.000 0.467 79 S N 2.553 118.240 115.700 -0.023 0.000 2.578 79 S HA 0.745 5.199 4.470 -0.027 0.000 0.301 79 S C -0.813 173.818 174.600 0.052 0.000 1.091 79 S CA -0.812 57.366 58.200 -0.037 0.000 1.032 79 S CB 1.387 64.641 63.200 0.090 0.000 1.064 79 S HN 0.646 nan 8.310 nan 0.000 0.508 80 I N 2.428 122.959 120.570 -0.065 0.000 2.365 80 I HA 0.280 4.434 4.170 -0.027 0.000 0.291 80 I C 0.773 177.030 176.117 0.234 0.000 1.004 80 I CA -0.262 60.927 61.300 -0.185 0.000 1.311 80 I CB 1.236 39.155 38.000 -0.135 0.000 1.401 80 I HN 0.829 nan 8.210 nan 0.000 0.491 81 S N 6.445 122.372 115.700 0.378 0.000 2.414 81 S HA 0.016 4.470 4.470 -0.027 0.000 0.290 81 S C 0.942 175.821 174.600 0.465 0.000 1.160 81 S CA -0.446 58.036 58.200 0.471 0.000 1.069 81 S CB -0.058 63.452 63.200 0.517 0.000 1.012 81 S HN 0.618 nan 8.310 nan 0.000 0.510 82 W N 7.601 128.999 121.300 0.162 0.000 2.302 82 W HA -0.068 4.576 4.660 -0.027 0.000 0.320 82 W C -1.308 175.164 176.519 -0.078 0.000 1.241 82 W CA 1.420 58.621 57.345 -0.239 0.000 1.264 82 W CB -1.682 27.507 29.460 -0.451 0.000 1.154 82 W HN 0.616 nan 8.180 nan 0.000 0.483 83 P HA -0.104 nan 4.420 nan 0.000 0.237 83 P C 1.392 178.797 177.300 0.174 0.000 1.178 83 P CA 1.368 64.545 63.100 0.130 0.000 0.766 83 P CB -0.292 31.448 31.700 0.067 0.000 0.876 84 R N -0.645 120.015 120.500 0.267 0.000 2.115 84 R HA 0.032 4.356 4.340 -0.027 0.000 0.226 84 R C 2.013 178.496 176.300 0.306 0.000 1.100 84 R CA 0.860 57.130 56.100 0.283 0.000 0.980 84 R CB -0.239 30.309 30.300 0.413 0.000 0.875 84 R HN 0.208 nan 8.270 nan 0.000 0.445 85 I N 0.108 120.887 120.570 0.349 0.000 2.628 85 I HA 0.012 4.166 4.170 -0.027 0.000 0.255 85 I C 0.790 177.052 176.117 0.243 0.000 1.119 85 I CA 0.920 62.417 61.300 0.329 0.000 1.448 85 I CB -0.169 38.070 38.000 0.399 0.000 1.133 85 I HN 0.018 nan 8.210 nan 0.000 0.438 86 L N 1.699 123.073 121.223 0.252 0.000 2.454 86 L HA 0.276 4.600 4.340 -0.027 0.000 0.258 86 L C -1.832 175.094 176.870 0.093 0.000 1.025 86 L CA -1.156 53.794 54.840 0.184 0.000 0.901 86 L CB 1.978 44.199 42.059 0.269 0.000 1.210 86 L HN -0.156 nan 8.230 nan 0.000 0.457 87 P HA -0.121 nan 4.420 nan 0.000 0.220 87 P C 0.609 177.880 177.300 -0.050 0.000 1.148 87 P CA 1.168 64.275 63.100 0.011 0.000 0.803 87 P CB 0.343 32.052 31.700 0.016 0.000 0.782 88 E N -1.822 118.338 120.200 -0.067 0.000 2.465 88 E HA 0.228 4.562 4.350 -0.027 0.000 0.195 88 E C 1.380 177.840 176.600 -0.233 0.000 1.028 88 E CA 0.292 56.613 56.400 -0.132 0.000 0.899 88 E CB -0.283 29.356 29.700 -0.102 0.000 1.032 88 E HN 0.101 nan 8.360 nan 0.000 0.468 89 G N 1.568 110.223 108.800 -0.242 0.000 2.609 89 G HA2 -0.368 3.576 3.960 -0.027 0.000 0.235 89 G HA3 -0.368 3.576 3.960 -0.027 0.000 0.235 89 G C 0.734 175.620 174.900 -0.023 0.000 1.177 89 G CA 1.017 45.898 45.100 -0.365 0.000 0.707 89 G HN 0.450 nan 8.290 nan 0.000 0.513 90 T N -3.101 111.401 114.554 -0.087 0.000 2.887 90 T HA 0.857 5.191 4.350 -0.027 0.000 0.292 90 T C 1.111 175.816 174.700 0.008 0.000 1.087 90 T CA 0.812 62.925 62.100 0.022 0.000 1.009 90 T CB 1.963 70.814 68.868 -0.029 0.000 1.203 90 T HN 2.336 nan 8.240 nan 0.000 0.518 91 G N 0.456 109.279 108.800 0.037 0.000 2.754 91 G HA2 0.264 4.208 3.960 -0.027 0.000 0.241 91 G HA3 0.264 4.208 3.960 -0.027 0.000 0.241 91 G C 0.269 175.189 174.900 0.033 0.000 1.281 91 G CA 0.524 45.638 45.100 0.023 0.000 0.971 91 G HN 1.558 nan 8.290 nan 0.000 0.569 92 R N 0.076 120.591 120.500 0.025 0.000 2.458 92 R HA 0.583 4.906 4.340 -0.027 0.000 0.303 92 R C 0.590 176.922 176.300 0.053 0.000 1.013 92 R CA 0.653 56.773 56.100 0.033 0.000 1.026 92 R CB -0.173 30.142 30.300 0.024 0.000 0.948 92 R HN 1.628 nan 8.270 nan 0.000 0.417 93 V N 3.016 122.964 119.914 0.057 0.000 2.583 93 V HA 0.121 4.225 4.120 -0.027 0.000 0.287 93 V C 0.484 176.629 176.094 0.084 0.000 1.051 93 V CA -0.656 61.691 62.300 0.078 0.000 1.010 93 V CB 1.477 33.336 31.823 0.059 0.000 0.988 93 V HN 0.980 nan 8.190 nan 0.000 0.478 94 N N 3.337 122.105 118.700 0.114 0.000 2.437 94 N HA 0.125 4.849 4.740 -0.027 0.000 0.243 94 N C 0.727 176.319 175.510 0.136 0.000 1.041 94 N CA -0.202 52.917 53.050 0.115 0.000 0.940 94 N CB 1.430 39.994 38.487 0.128 0.000 1.133 94 N HN 0.661 nan 8.380 nan 0.000 0.506 95 Q N 2.651 122.516 119.800 0.109 0.000 2.061 95 Q HA -0.145 4.179 4.340 -0.027 0.000 0.204 95 Q C 1.238 177.323 176.000 0.140 0.000 0.984 95 Q CA 1.834 57.705 55.803 0.114 0.000 0.846 95 Q CB 0.007 28.796 28.738 0.084 0.000 0.902 95 Q HN 0.468 nan 8.270 nan 0.000 0.421 96 K N -0.957 119.520 120.400 0.129 0.000 2.280 96 K HA -0.025 4.279 4.320 -0.027 0.000 0.202 96 K C 2.042 178.760 176.600 0.197 0.000 1.047 96 K CA 0.939 57.310 56.287 0.139 0.000 0.942 96 K CB -1.055 31.514 32.500 0.114 0.000 0.739 96 K HN 0.632 nan 8.250 nan 0.000 0.457 97 G N 0.369 109.312 108.800 0.238 0.000 2.408 97 G HA2 -0.095 3.848 3.960 -0.027 0.000 0.215 97 G HA3 -0.095 3.848 3.960 -0.027 0.000 0.215 97 G C 1.474 176.659 174.900 0.474 0.000 1.156 97 G CA 0.331 45.642 45.100 0.352 0.000 0.793 97 G HN 0.352 nan 8.290 nan 0.000 0.535 98 L N 0.687 122.151 121.223 0.401 0.000 2.012 98 L HA -0.100 4.223 4.340 -0.027 0.000 0.210 98 L C 2.564 179.665 176.870 0.385 0.000 1.073 98 L CA 1.329 56.455 54.840 0.477 0.000 0.748 98 L CB -0.422 41.811 42.059 0.290 0.000 0.891 98 L HN 0.107 nan 8.230 nan 0.000 0.431 99 D N -0.149 120.390 120.400 0.231 0.000 2.104 99 D HA -0.249 4.375 4.640 -0.027 0.000 0.194 99 D C 1.888 178.190 176.300 0.003 0.000 0.994 99 D CA 1.319 55.389 54.000 0.115 0.000 0.830 99 D CB -0.394 40.458 40.800 0.088 0.000 0.959 99 D HN 0.202 nan 8.370 nan 0.000 0.452 100 F N 0.548 120.398 119.950 -0.167 0.000 2.095 100 F HA -0.277 4.234 4.527 -0.027 0.000 0.298 100 F C 2.009 177.461 175.800 -0.580 0.000 1.104 100 F CA 1.442 59.154 58.000 -0.480 0.000 1.232 100 F CB -0.507 38.180 39.000 -0.521 0.000 0.987 100 F HN -0.034 nan 8.300 nan 0.000 0.475 101 Y N -0.251 119.884 120.300 -0.275 0.000 2.365 101 Y HA -0.049 4.484 4.550 -0.028 0.000 0.293 101 Y C 2.427 178.012 175.900 -0.525 0.000 1.119 101 Y CA 1.032 58.843 58.100 -0.482 0.000 1.203 101 Y CB -1.058 37.259 38.460 -0.238 0.000 1.026 101 Y HN 0.026 nan 8.280 nan 0.000 0.549 102 N N 0.487 119.081 118.700 -0.177 0.000 2.104 102 N HA -0.157 4.567 4.740 -0.027 0.000 0.190 102 N C 1.833 177.235 175.510 -0.179 0.000 1.024 102 N CA 1.196 54.182 53.050 -0.106 0.000 0.853 102 N CB -0.260 38.312 38.487 0.140 0.000 1.008 102 N HN 0.327 nan 8.380 nan 0.000 0.424 103 R N 0.365 120.687 120.500 -0.297 0.000 2.091 103 R HA -0.041 4.283 4.340 -0.027 0.000 0.238 103 R C 2.239 178.257 176.300 -0.471 0.000 1.136 103 R CA 0.939 56.810 56.100 -0.382 0.000 0.959 103 R CB -0.332 29.602 30.300 -0.610 0.000 0.856 103 R HN 0.293 nan 8.270 nan 0.000 0.437 104 I N 0.346 120.496 120.570 -0.700 0.000 2.315 104 I HA -0.256 3.898 4.170 -0.027 0.000 0.248 104 I C 2.200 178.158 176.117 -0.266 0.000 1.117 104 I CA 1.193 62.164 61.300 -0.548 0.000 1.404 104 I CB -0.121 37.415 38.000 -0.773 0.000 1.071 104 I HN 0.127 nan 8.210 nan 0.000 0.419 105 I N 0.472 120.908 120.570 -0.224 0.000 2.163 105 I HA -0.281 3.872 4.170 -0.027 0.000 0.240 105 I C 2.132 178.237 176.117 -0.019 0.000 1.081 105 I CA 1.313 62.566 61.300 -0.078 0.000 1.353 105 I CB -0.481 37.465 38.000 -0.090 0.000 1.054 105 I HN 0.194 nan 8.210 nan 0.000 0.407 106 D N 0.673 121.057 120.400 -0.026 0.000 2.106 106 D HA -0.179 4.445 4.640 -0.027 0.000 0.191 106 D C 2.178 178.500 176.300 0.036 0.000 0.997 106 D CA 1.911 55.922 54.000 0.018 0.000 0.834 106 D CB -0.676 40.136 40.800 0.021 0.000 0.956 106 D HN 0.262 nan 8.370 nan 0.000 0.448 107 T N 1.419 116.002 114.554 0.049 0.000 2.624 107 T HA -0.172 4.162 4.350 -0.027 0.000 0.268 107 T C 2.266 176.997 174.700 0.053 0.000 1.041 107 T CA 0.949 63.097 62.100 0.079 0.000 1.159 107 T CB -0.512 68.463 68.868 0.178 0.000 0.863 107 T HN 0.120 nan 8.240 nan 0.000 0.434 108 L N -0.089 121.163 121.223 0.048 0.000 2.046 108 L HA -0.082 4.242 4.340 -0.027 0.000 0.208 108 L C 2.409 179.322 176.870 0.073 0.000 1.077 108 L CA 0.813 55.694 54.840 0.068 0.000 0.747 108 L CB -0.509 41.616 42.059 0.110 0.000 0.896 108 L HN 0.184 nan 8.230 nan 0.000 0.432 109 L N -0.479 120.784 121.223 0.067 0.000 2.141 109 L HA -0.177 4.147 4.340 -0.027 0.000 0.209 109 L C 2.445 179.348 176.870 0.054 0.000 1.094 109 L CA 1.610 56.489 54.840 0.065 0.000 0.763 109 L CB -0.558 41.538 42.059 0.063 0.000 0.908 109 L HN 0.238 nan 8.230 nan 0.000 0.437 110 E N -0.494 119.734 120.200 0.046 0.000 2.028 110 E HA -0.181 4.153 4.350 -0.027 0.000 0.190 110 E C 1.638 178.257 176.600 0.032 0.000 0.984 110 E CA 0.935 57.357 56.400 0.037 0.000 0.800 110 E CB -0.085 29.634 29.700 0.033 0.000 0.758 110 E HN 0.387 nan 8.360 nan 0.000 0.448 111 K N 0.197 120.615 120.400 0.030 0.000 2.611 111 K HA 0.033 4.337 4.320 -0.027 0.000 0.193 111 K C 0.680 177.300 176.600 0.033 0.000 1.026 111 K CA 0.428 56.728 56.287 0.022 0.000 1.063 111 K CB 0.052 32.558 32.500 0.010 0.000 0.839 111 K HN 0.260 nan 8.250 nan 0.000 0.505 112 G N 0.997 109.824 108.800 0.044 0.000 2.305 112 G HA2 -0.294 3.649 3.960 -0.027 0.000 0.287 112 G HA3 -0.294 3.649 3.960 -0.027 0.000 0.287 112 G C 0.088 175.029 174.900 0.068 0.000 1.036 112 G CA 0.444 45.576 45.100 0.054 0.000 0.887 112 G HN 0.390 nan 8.290 nan 0.000 0.505 113 I N -0.304 120.315 120.570 0.083 0.000 2.377 113 I HA 0.841 4.995 4.170 -0.027 0.000 0.293 113 I C 0.836 177.046 176.117 0.155 0.000 0.987 113 I CA -0.174 61.194 61.300 0.114 0.000 1.185 113 I CB 1.185 nan 38.000 nan 0.000 1.341 113 I HN 0.251 nan 8.210 nan 0.000 0.455 114 T N 8.400 123.062 114.554 0.181 0.000 2.779 114 T HA 0.431 4.765 4.350 -0.027 0.000 0.296 114 T C -2.509 172.386 174.700 0.326 0.000 0.938 114 T CA -0.702 61.535 62.100 0.227 0.000 1.119 114 T CB 0.329 69.353 68.868 0.259 0.000 0.891 114 T HN 0.754 nan 8.240 nan 0.000 0.526 115 P HA 0.337 nan 4.420 nan 0.000 0.287 115 P C -1.017 176.352 177.300 0.116 0.000 1.294 115 P CA -0.568 62.697 63.100 0.276 0.000 0.776 115 P CB 0.368 32.206 31.700 0.230 0.000 0.889 116 F N 2.854 122.721 119.950 -0.139 0.000 2.361 116 F HA 0.215 4.727 4.527 -0.025 0.000 0.364 116 F C 0.410 175.839 175.800 -0.617 0.000 1.120 116 F CA -0.740 57.043 58.000 -0.362 0.000 1.102 116 F CB 1.296 40.080 39.000 -0.362 0.000 1.183 116 F HN 0.025 nan 8.300 nan 0.000 0.476 117 V N 3.558 123.036 119.914 -0.726 0.000 2.383 117 V HA 0.277 4.381 4.120 -0.027 0.000 0.275 117 V C 0.105 175.938 176.094 -0.436 0.000 1.036 117 V CA -0.581 61.183 62.300 -0.892 0.000 0.889 117 V CB 1.460 32.571 31.823 -1.187 0.000 0.985 117 V HN 0.684 nan 8.190 nan 0.000 0.459 118 T N 6.831 121.182 114.554 -0.338 0.000 2.729 118 T HA 0.383 4.717 4.350 -0.027 0.000 0.296 118 T C 1.384 176.097 174.700 0.023 0.000 0.928 118 T CA -0.141 61.913 62.100 -0.076 0.000 1.045 118 T CB 0.895 69.769 68.868 0.010 0.000 0.902 118 T HN 0.418 nan 8.240 nan 0.000 0.500 119 I N 1.640 122.299 120.570 0.149 0.000 2.252 119 I HA -0.049 4.105 4.170 -0.027 0.000 0.245 119 I C 0.388 176.792 176.117 0.478 0.000 1.102 119 I CA 1.180 62.585 61.300 0.175 0.000 1.385 119 I CB 0.107 38.116 38.000 0.015 0.000 1.064 119 I HN 0.555 nan 8.210 nan 0.000 0.414 120 Y N 0.021 120.567 120.300 0.411 0.000 2.363 120 Y HA 0.331 4.865 4.550 -0.027 0.000 0.325 120 Y C -0.318 175.816 175.900 0.389 0.000 0.984 120 Y CA -0.892 57.537 58.100 0.548 0.000 1.248 120 Y CB 0.570 39.467 38.460 0.728 0.000 1.116 120 Y HN 0.025 nan 8.280 nan 0.000 0.470 121 H N 6.110 125.064 119.070 -0.193 0.000 2.534 121 H HA 0.210 4.749 4.556 -0.027 0.000 0.250 121 H C -0.795 174.320 175.328 -0.355 0.000 1.256 121 H CA -0.060 55.790 56.048 -0.329 0.000 1.000 121 H CB 0.058 29.681 29.762 -0.231 0.000 1.801 121 H HN 0.837 nan 8.280 nan 0.000 0.569 122 W N -0.310 120.479 121.300 -0.852 0.000 1.124 122 W HA -0.207 4.437 4.660 -0.026 0.000 0.238 122 W C -0.397 176.164 176.519 0.070 0.000 0.984 122 W CA 0.559 57.672 57.345 -0.386 0.000 0.381 122 W CB -2.042 27.290 29.460 -0.213 0.000 1.990 122 W HN 0.548 nan 8.180 nan 0.000 1.123 123 D N 1.532 122.090 120.400 0.263 0.000 2.741 123 D HA 0.394 5.018 4.640 -0.027 0.000 0.233 123 D C 0.325 176.903 176.300 0.464 0.000 1.160 123 D CA -0.288 53.972 54.000 0.434 0.000 1.003 123 D CB -0.301 40.747 40.800 0.412 0.000 1.064 123 D HN 0.102 nan 8.370 nan 0.000 0.503 124 L N 1.238 122.797 121.223 0.560 0.000 2.485 124 L HA 0.219 4.542 4.340 -0.027 0.000 0.275 124 L C -2.329 174.558 176.870 0.028 0.000 1.207 124 L CA -1.152 53.910 54.840 0.370 0.000 0.855 124 L CB 0.264 42.494 42.059 0.286 0.000 1.114 124 L HN 0.004 nan 8.230 nan 0.000 0.485 125 P HA -0.062 nan 4.420 nan 0.000 0.264 125 P C 0.074 177.260 177.300 -0.189 0.000 1.193 125 P CA 0.257 63.178 63.100 -0.299 0.000 0.763 125 P CB 0.248 31.570 31.700 -0.630 0.000 0.810 126 F N 4.850 124.700 119.950 -0.167 0.000 2.161 126 F HA -0.228 4.282 4.527 -0.027 0.000 0.300 126 F C 2.131 177.820 175.800 -0.184 0.000 1.089 126 F CA 1.994 59.916 58.000 -0.129 0.000 1.282 126 F CB -0.775 38.189 39.000 -0.061 0.000 1.010 126 F HN 0.365 nan 8.300 nan 0.000 0.485 127 A N 0.417 123.096 122.820 -0.234 0.000 1.958 127 A HA -0.207 4.097 4.320 -0.027 0.000 0.221 127 A C 2.293 179.573 177.584 -0.505 0.000 1.178 127 A CA 2.123 53.953 52.037 -0.345 0.000 0.642 127 A CB -1.146 17.693 19.000 -0.270 0.000 0.816 127 A HN 0.512 nan 8.150 nan 0.000 0.453 128 L N -1.740 119.131 121.223 -0.586 0.000 2.209 128 L HA -0.095 4.228 4.340 -0.027 0.000 0.207 128 L C 2.694 179.287 176.870 -0.462 0.000 1.094 128 L CA 1.102 55.508 54.840 -0.723 0.000 0.790 128 L CB -0.381 41.154 42.059 -0.874 0.000 0.932 128 L HN 0.398 nan 8.230 nan 0.000 0.447 129 Q N 0.961 120.508 119.800 -0.422 0.000 2.124 129 Q HA -0.163 4.161 4.340 -0.027 0.000 0.202 129 Q C 2.121 177.904 176.000 -0.362 0.000 0.977 129 Q CA 1.657 57.265 55.803 -0.325 0.000 0.850 129 Q CB -0.321 28.228 28.738 -0.315 0.000 0.901 129 Q HN 0.465 nan 8.270 nan 0.000 0.429 130 L N -0.012 120.894 121.223 -0.529 0.000 2.265 130 L HA -0.132 4.191 4.340 -0.027 0.000 0.215 130 L C 1.504 178.241 176.870 -0.222 0.000 1.117 130 L CA 1.136 55.737 54.840 -0.398 0.000 0.782 130 L CB -0.284 41.517 42.059 -0.430 0.000 0.914 130 L HN 0.118 nan 8.230 nan 0.000 0.441 131 K N -0.054 120.219 120.400 -0.210 0.000 2.446 131 K HA 0.235 4.539 4.320 -0.027 0.000 0.203 131 K C 1.081 177.732 176.600 0.085 0.000 1.027 131 K CA 0.610 56.865 56.287 -0.054 0.000 1.166 131 K CB 0.784 33.234 32.500 -0.082 0.000 0.869 131 K HN 0.345 nan 8.250 nan 0.000 0.504 132 G N 0.911 109.716 108.800 0.010 0.000 2.194 132 G HA2 -0.280 3.663 3.960 -0.027 0.000 0.236 132 G HA3 -0.280 3.663 3.960 -0.027 0.000 0.236 132 G C 0.684 175.622 174.900 0.063 0.000 0.987 132 G CA 0.145 45.272 45.100 0.045 0.000 0.635 132 G HN 0.605 nan 8.290 nan 0.000 0.520 133 G N -0.291 108.548 108.800 0.066 0.000 2.634 133 G HA2 -0.357 3.587 3.960 -0.027 0.000 0.309 133 G HA3 -0.357 3.587 3.960 -0.027 0.000 0.309 133 G C 0.917 175.766 174.900 -0.085 0.000 1.265 133 G CA 1.188 46.266 45.100 -0.037 0.000 0.998 133 G HN 1.091 nan 8.290 nan 0.000 0.551 134 W N 1.338 122.662 121.300 0.040 0.000 2.611 134 W HA 0.345 4.989 4.660 -0.027 0.000 0.251 134 W C 2.872 179.297 176.519 -0.157 0.000 1.265 134 W CA 1.032 58.320 57.345 -0.096 0.000 1.295 134 W CB -0.190 29.161 29.460 -0.182 0.000 1.129 134 W HN 0.717 nan 8.180 nan 0.000 0.630 135 A N -0.025 122.821 122.820 0.042 0.000 2.066 135 A HA -0.105 4.199 4.320 -0.027 0.000 0.218 135 A C 1.104 178.686 177.584 -0.002 0.000 1.157 135 A CA 0.746 52.784 52.037 0.001 0.000 0.670 135 A CB -0.453 18.557 19.000 0.017 0.000 0.804 135 A HN 0.112 nan 8.150 nan 0.000 0.453 136 N N 0.016 118.692 118.700 -0.041 0.000 2.422 136 N HA 0.187 4.910 4.740 -0.027 0.000 0.266 136 N C 0.721 176.097 175.510 -0.224 0.000 1.007 136 N CA -0.329 52.654 53.050 -0.111 0.000 0.941 136 N CB 0.700 39.130 38.487 -0.095 0.000 1.115 136 N HN 0.247 nan 8.380 nan 0.000 0.492 137 R N 2.150 122.561 120.500 -0.149 0.000 2.170 137 R HA -0.133 4.190 4.340 -0.027 0.000 0.242 137 R C 0.824 176.941 176.300 -0.305 0.000 1.145 137 R CA 1.375 57.389 56.100 -0.144 0.000 0.984 137 R CB 0.150 30.413 30.300 -0.061 0.000 0.869 137 R HN 0.701 nan 8.270 nan 0.000 0.455 138 E N 0.450 120.351 120.200 -0.500 0.000 2.338 138 E HA -0.168 4.166 4.350 -0.027 0.000 0.197 138 E C 1.755 177.500 176.600 -1.426 0.000 1.007 138 E CA 0.487 56.406 56.400 -0.802 0.000 0.849 138 E CB -0.105 29.170 29.700 -0.709 0.000 0.774 138 E HN 0.367 nan 8.360 nan 0.000 0.506 139 I N 0.710 120.493 120.570 -1.312 0.000 2.567 139 I HA -0.263 3.890 4.170 -0.027 0.000 0.257 139 I C 2.174 178.129 176.117 -0.270 0.000 1.184 139 I CA 0.656 61.425 61.300 -0.884 0.000 1.451 139 I CB 0.040 37.706 38.000 -0.555 0.000 1.089 139 I HN 0.060 nan 8.210 nan 0.000 0.441 140 A N -0.140 122.553 122.820 -0.213 0.000 1.933 140 A HA -0.296 4.008 4.320 -0.027 0.000 0.218 140 A C 1.961 179.563 177.584 0.030 0.000 1.175 140 A CA 2.267 54.304 52.037 -0.000 0.000 0.628 140 A CB -0.710 18.279 19.000 -0.018 0.000 0.814 140 A HN 0.530 nan 8.150 nan 0.000 0.444 141 D N -1.573 118.765 120.400 -0.102 0.000 2.123 141 D HA -0.129 4.495 4.640 -0.027 0.000 0.200 141 D C 1.774 178.190 176.300 0.193 0.000 0.976 141 D CA 1.181 55.184 54.000 0.005 0.000 0.831 141 D CB -0.145 40.632 40.800 -0.039 0.000 0.974 141 D HN 0.567 nan 8.370 nan 0.000 0.469 142 W N 0.174 121.567 121.300 0.155 0.000 2.338 142 W HA -0.115 4.529 4.660 -0.027 0.000 0.304 142 W C 2.155 178.892 176.519 0.363 0.000 1.212 142 W CA 0.170 57.671 57.345 0.260 0.000 1.264 142 W CB -1.709 27.904 29.460 0.256 0.000 1.142 142 W HN 0.047 nan 8.180 nan 0.000 0.512 143 F N 1.114 121.293 119.950 0.381 0.000 2.186 143 F HA -0.023 4.487 4.527 -0.028 0.000 0.299 143 F C 2.381 178.166 175.800 -0.026 0.000 1.090 143 F CA 1.896 59.962 58.000 0.110 0.000 1.307 143 F CB -0.739 38.353 39.000 0.154 0.000 1.019 143 F HN -0.155 nan 8.300 nan 0.000 0.489 144 A N -0.050 122.806 122.820 0.060 0.000 1.877 144 A HA -0.264 4.040 4.320 -0.027 0.000 0.216 144 A C 2.257 179.757 177.584 -0.140 0.000 1.186 144 A CA 1.889 53.887 52.037 -0.065 0.000 0.620 144 A CB -1.072 17.946 19.000 0.030 0.000 0.822 144 A HN 0.548 nan 8.150 nan 0.000 0.443 145 E N -1.565 118.625 120.200 -0.016 0.000 2.051 145 E HA -0.258 4.076 4.350 -0.027 0.000 0.192 145 E C 1.916 178.458 176.600 -0.095 0.000 0.991 145 E CA 1.587 57.982 56.400 -0.009 0.000 0.799 145 E CB -0.404 29.364 29.700 0.113 0.000 0.748 145 E HN 0.672 nan 8.360 nan 0.000 0.449 146 Y N 1.595 121.715 120.300 -0.300 0.000 2.097 146 Y HA -0.200 4.334 4.550 -0.027 0.000 0.282 146 Y C 2.425 177.902 175.900 -0.705 0.000 1.152 146 Y CA 1.967 59.742 58.100 -0.541 0.000 1.136 146 Y CB -0.787 37.021 38.460 -1.088 0.000 0.975 146 Y HN -0.002 nan 8.280 nan 0.000 0.498 147 S N 0.669 115.674 115.700 -1.158 0.000 2.359 147 S HA -0.257 4.196 4.470 -0.027 0.000 0.224 147 S C 2.125 175.917 174.600 -1.347 0.000 1.035 147 S CA 1.572 58.869 58.200 -1.504 0.000 1.018 147 S CB -0.492 61.961 63.200 -1.246 0.000 0.876 147 S HN 0.527 nan 8.310 nan 0.000 0.448 148 R N 0.882 120.991 120.500 -0.651 0.000 2.091 148 R HA -0.120 4.204 4.340 -0.027 0.000 0.238 148 R C 2.064 178.167 176.300 -0.330 0.000 1.136 148 R CA 1.589 57.494 56.100 -0.324 0.000 0.959 148 R CB -0.505 29.705 30.300 -0.151 0.000 0.856 148 R HN 0.281 nan 8.270 nan 0.000 0.437 149 V N 1.564 121.273 119.914 -0.342 0.000 2.255 149 V HA -0.288 3.816 4.120 -0.027 0.000 0.247 149 V C 2.466 178.316 176.094 -0.407 0.000 1.051 149 V CA 1.936 64.069 62.300 -0.278 0.000 1.018 149 V CB -0.489 31.238 31.823 -0.160 0.000 0.641 149 V HN 0.359 nan 8.190 nan 0.000 0.445 150 L N -1.251 119.635 121.223 -0.561 0.000 2.042 150 L HA -0.196 4.128 4.340 -0.027 0.000 0.210 150 L C 2.534 179.212 176.870 -0.320 0.000 1.076 150 L CA 1.711 56.255 54.840 -0.494 0.000 0.749 150 L CB -0.729 41.037 42.059 -0.489 0.000 0.893 150 L HN 0.266 nan 8.230 nan 0.000 0.432 151 F N 0.457 120.137 119.950 -0.450 0.000 2.146 151 F HA -0.157 4.353 4.527 -0.027 0.000 0.298 151 F C 2.589 178.255 175.800 -0.224 0.000 1.096 151 F CA 0.967 58.703 58.000 -0.440 0.000 1.275 151 F CB -0.854 37.851 39.000 -0.490 0.000 1.008 151 F HN 0.119 nan 8.300 nan 0.000 0.480 152 E N -0.278 119.887 120.200 -0.058 0.000 2.152 152 E HA -0.136 4.198 4.350 -0.027 0.000 0.192 152 E C 1.820 178.376 176.600 -0.074 0.000 0.983 152 E CA 0.865 57.228 56.400 -0.062 0.000 0.818 152 E CB -0.190 29.462 29.700 -0.080 0.000 0.758 152 E HN 0.450 nan 8.360 nan 0.000 0.467 153 N N -0.439 118.136 118.700 -0.208 0.000 2.395 153 N HA -0.011 4.713 4.740 -0.027 0.000 0.175 153 N C 0.708 176.208 175.510 -0.016 0.000 1.029 153 N CA 0.759 53.650 53.050 -0.265 0.000 0.897 153 N CB 0.326 38.428 38.487 -0.641 0.000 0.991 153 N HN 0.113 nan 8.380 nan 0.000 0.441 154 F N -0.525 119.565 119.950 0.234 0.000 2.728 154 F HA 0.384 4.895 4.527 -0.026 0.000 0.314 154 F C 2.143 178.193 175.800 0.416 0.000 1.094 154 F CA -0.709 57.481 58.000 0.316 0.000 1.217 154 F CB -0.596 38.637 39.000 0.388 0.000 1.056 154 F HN -0.133 nan 8.300 nan 0.000 0.577 155 G N 0.883 109.989 108.800 0.511 0.000 2.443 155 G HA2 -0.235 3.708 3.960 -0.027 0.000 0.219 155 G HA3 -0.235 3.708 3.960 -0.027 0.000 0.219 155 G C 1.452 176.524 174.900 0.286 0.000 1.131 155 G CA 1.179 46.543 45.100 0.440 0.000 0.775 155 G HN 0.395 nan 8.290 nan 0.000 0.547 156 D N 0.797 121.326 120.400 0.214 0.000 2.178 156 D HA -0.103 4.521 4.640 -0.027 0.000 0.201 156 D C 2.256 178.647 176.300 0.152 0.000 0.980 156 D CA 0.822 54.908 54.000 0.145 0.000 0.842 156 D CB -0.320 40.552 40.800 0.120 0.000 0.948 156 D HN 0.367 nan 8.370 nan 0.000 0.472 157 R N -0.278 120.338 120.500 0.192 0.000 2.191 157 R HA 0.260 4.584 4.340 -0.027 0.000 0.196 157 R C 0.271 176.651 176.300 0.133 0.000 0.991 157 R CA -0.030 56.158 56.100 0.147 0.000 1.075 157 R CB 0.896 31.275 30.300 0.131 0.000 1.040 157 R HN -0.027 nan 8.270 nan 0.000 0.526 158 V N 2.638 122.661 119.914 0.182 0.000 2.406 158 V HA 0.155 4.259 4.120 -0.027 0.000 0.272 158 V C 0.508 176.742 176.094 0.234 0.000 1.043 158 V CA 0.021 62.337 62.300 0.025 0.000 0.915 158 V CB 1.557 33.188 31.823 -0.319 0.000 0.988 158 V HN 0.164 nan 8.190 nan 0.000 0.466 159 K N 2.616 123.056 120.400 0.066 0.000 2.438 159 K HA 0.306 4.610 4.320 -0.027 0.000 0.206 159 K C -0.105 176.549 176.600 0.090 0.000 1.081 159 K CA -0.026 56.390 56.287 0.215 0.000 1.053 159 K CB 0.635 33.211 32.500 0.127 0.000 0.908 159 K HN 0.525 nan 8.250 nan 0.000 0.556 160 N N 0.367 118.860 118.700 -0.345 0.000 2.442 160 N HA 0.230 4.954 4.740 -0.027 0.000 0.274 160 N C -1.287 173.773 175.510 -0.750 0.000 1.002 160 N CA -0.287 52.341 53.050 -0.704 0.000 0.910 160 N CB 1.112 38.549 38.487 -1.749 0.000 1.244 160 N HN -0.081 nan 8.380 nan 0.000 0.492 161 W N 2.027 123.121 121.300 -0.344 0.000 2.936 161 W HA 0.611 5.256 4.660 -0.026 0.000 0.338 161 W C -0.255 176.163 176.519 -0.168 0.000 1.121 161 W CA -0.521 56.673 57.345 -0.251 0.000 1.209 161 W CB 1.482 30.762 29.460 -0.301 0.000 1.420 161 W HN 0.181 nan 8.180 nan 0.000 0.516 162 I N 2.073 122.711 120.570 0.114 0.000 2.499 162 I HA 0.175 4.329 4.170 -0.027 0.000 0.288 162 I C 1.190 177.365 176.117 0.096 0.000 1.048 162 I CA -0.481 60.829 61.300 0.017 0.000 1.062 162 I CB 2.329 40.327 38.000 -0.004 0.000 1.238 162 I HN 0.646 nan 8.210 nan 0.000 0.426 163 T N 4.448 119.061 114.554 0.099 0.000 2.639 163 T HA 0.098 4.432 4.350 -0.027 0.000 0.261 163 T C 0.569 175.464 174.700 0.325 0.000 1.053 163 T CA 0.867 63.145 62.100 0.297 0.000 1.158 163 T CB -0.042 69.063 68.868 0.396 0.000 0.863 163 T HN 0.347 nan 8.240 nan 0.000 0.413 164 L N 1.488 122.768 121.223 0.095 0.000 2.386 164 L HA 0.529 4.852 4.340 -0.027 0.000 0.271 164 L C -0.848 175.955 176.870 -0.112 0.000 0.993 164 L CA -1.052 53.807 54.840 0.033 0.000 0.819 164 L CB 1.934 43.897 42.059 -0.160 0.000 1.294 164 L HN 0.142 nan 8.230 nan 0.000 0.414 165 N N 2.306 120.972 118.700 -0.056 0.000 2.420 165 N HA 0.148 4.872 4.740 -0.027 0.000 0.249 165 N C -0.645 174.853 175.510 -0.019 0.000 1.033 165 N CA -0.046 52.879 53.050 -0.207 0.000 0.944 165 N CB 0.432 38.526 38.487 -0.654 0.000 1.113 165 N HN 0.578 nan 8.380 nan 0.000 0.502 166 E N 1.974 122.113 120.200 -0.102 0.000 2.240 166 E HA -0.166 4.168 4.350 -0.027 0.000 0.194 166 E C -1.760 174.811 176.600 -0.049 0.000 1.385 166 E CA 0.060 56.474 56.400 0.023 0.000 0.686 166 E CB -0.470 29.362 29.700 0.220 0.000 1.125 166 E HN 0.683 nan 8.360 nan 0.000 0.359 167 P HA -0.216 nan 4.420 nan 0.000 0.219 167 P C 1.268 178.472 177.300 -0.160 0.000 1.146 167 P CA 1.208 64.070 63.100 -0.397 0.000 0.808 167 P CB -0.070 31.175 31.700 -0.759 0.000 0.779 168 W N 1.035 122.249 121.300 -0.143 0.000 2.358 168 W HA -0.175 4.469 4.660 -0.027 0.000 0.303 168 W C 2.060 178.437 176.519 -0.237 0.000 1.208 168 W CA 1.317 58.640 57.345 -0.036 0.000 1.274 168 W CB -0.786 28.663 29.460 -0.019 0.000 1.138 168 W HN -0.304 nan 8.180 nan 0.000 0.515 169 V N 0.142 120.065 119.914 0.015 0.000 2.270 169 V HA -0.327 3.777 4.120 -0.027 0.000 0.245 169 V C 2.164 177.881 176.094 -0.629 0.000 1.043 169 V CA 1.877 63.996 62.300 -0.300 0.000 1.014 169 V CB -1.361 30.327 31.823 -0.225 0.000 0.645 169 V HN 0.127 nan 8.190 nan 0.000 0.447 170 V N 0.435 119.971 119.914 -0.629 0.000 2.250 170 V HA -0.352 3.752 4.120 -0.027 0.000 0.250 170 V C 2.663 178.540 176.094 -0.361 0.000 1.060 170 V CA 2.505 64.462 62.300 -0.573 0.000 1.030 170 V CB -1.244 30.284 31.823 -0.491 0.000 0.643 170 V HN 0.582 nan 8.190 nan 0.000 0.445 171 A N -0.297 122.271 122.820 -0.421 0.000 1.840 171 A HA -0.080 4.224 4.320 -0.027 0.000 0.214 171 A C 2.118 179.400 177.584 -0.503 0.000 1.198 171 A CA 1.741 53.539 52.037 -0.397 0.000 0.608 171 A CB -0.418 18.309 19.000 -0.455 0.000 0.839 171 A HN 0.393 nan 8.150 nan 0.000 0.443 172 I N -0.205 119.823 120.570 -0.903 0.000 2.339 172 I HA -0.086 4.068 4.170 -0.027 0.000 0.245 172 I C 2.451 177.918 176.117 -1.084 0.000 1.096 172 I CA 1.021 61.630 61.300 -1.153 0.000 1.408 172 I CB -1.227 35.648 38.000 -1.876 0.000 1.092 172 I HN 0.114 nan 8.210 nan 0.000 0.423 173 V N 1.170 120.513 119.914 -0.952 0.000 2.548 173 V HA -0.057 4.047 4.120 -0.027 0.000 0.249 173 V C 2.557 178.361 176.094 -0.483 0.000 1.055 173 V CA 1.775 63.693 62.300 -0.637 0.000 1.065 173 V CB -1.203 30.226 31.823 -0.657 0.000 0.681 173 V HN 0.485 nan 8.190 nan 0.000 0.462 174 G N -1.177 107.327 108.800 -0.494 0.000 2.464 174 G HA2 -0.134 3.810 3.960 -0.027 0.000 0.217 174 G HA3 -0.134 3.810 3.960 -0.027 0.000 0.217 174 G C 1.161 175.700 174.900 -0.600 0.000 1.138 174 G CA 0.618 45.400 45.100 -0.531 0.000 0.793 174 G HN 0.666 nan 8.290 nan 0.000 0.539 175 H N -2.146 116.727 119.070 -0.330 0.000 3.241 175 H HA 0.344 4.884 4.556 -0.027 0.000 0.260 175 H C 1.534 176.721 175.328 -0.235 0.000 1.084 175 H CA -0.235 55.670 56.048 -0.238 0.000 1.203 175 H CB 0.788 30.426 29.762 -0.207 0.000 1.524 175 H HN 0.237 nan 8.280 nan 0.000 0.521 176 L N -0.924 120.153 121.223 -0.244 0.000 2.515 176 L HA 0.138 4.462 4.340 -0.027 0.000 0.202 176 L C 0.963 177.804 176.870 -0.048 0.000 1.056 176 L CA 1.132 55.845 54.840 -0.212 0.000 0.847 176 L CB -0.203 41.635 42.059 -0.368 0.000 1.131 176 L HN 0.044 nan 8.230 nan 0.000 0.484 177 Y N 0.741 120.966 120.300 -0.124 0.000 2.420 177 Y HA 0.410 4.944 4.550 -0.027 0.000 0.292 177 Y C 1.998 177.859 175.900 -0.065 0.000 1.119 177 Y CA -0.006 58.045 58.100 -0.081 0.000 1.229 177 Y CB -0.944 37.455 38.460 -0.102 0.000 1.026 177 Y HN 0.287 nan 8.280 nan 0.000 0.554 178 G N -0.344 108.470 108.800 0.024 0.000 2.153 178 G HA2 -0.279 3.665 3.960 -0.027 0.000 0.252 178 G HA3 -0.279 3.665 3.960 -0.027 0.000 0.252 178 G C 0.991 175.945 174.900 0.091 0.000 0.994 178 G CA 0.579 45.682 45.100 0.005 0.000 0.698 178 G HN 0.297 nan 8.290 nan 0.000 0.521 179 V N -0.498 119.460 119.914 0.073 0.000 3.052 179 V HA 0.177 4.281 4.120 -0.027 0.000 0.254 179 V C 1.290 177.564 176.094 0.300 0.000 1.100 179 V CA 1.385 63.806 62.300 0.201 0.000 1.112 179 V CB -0.158 31.736 31.823 0.118 0.000 0.738 179 V HN 0.650 nan 8.190 nan 0.000 0.469 180 H N -1.176 117.741 119.070 -0.255 0.000 2.710 180 H HA 0.650 5.190 4.556 -0.027 0.000 0.361 180 H C 0.262 174.683 175.328 -1.512 0.000 1.175 180 H CA -0.647 54.995 56.048 -0.676 0.000 1.206 180 H CB 1.585 31.128 29.762 -0.365 0.000 1.750 180 H HN 0.315 nan 8.280 nan 0.000 0.553 181 A N 2.417 123.910 122.820 -2.211 0.000 2.565 181 A HA 0.021 4.325 4.320 -0.027 0.000 0.237 181 A C -1.675 175.404 177.584 -0.842 0.000 1.053 181 A CA -0.795 50.226 52.037 -1.692 0.000 0.755 181 A CB -0.153 17.855 19.000 -1.655 0.000 0.980 181 A HN 0.586 nan 8.150 nan 0.000 0.506 182 P HA 0.148 nan 4.420 nan 0.000 0.257 182 P C 0.698 177.827 177.300 -0.285 0.000 1.325 182 P CA 0.876 63.723 63.100 -0.421 0.000 0.850 182 P CB 0.045 31.608 31.700 -0.228 0.000 1.324 183 G N 0.185 108.742 108.800 -0.406 0.000 2.212 183 G HA2 -0.252 3.692 3.960 -0.027 0.000 0.255 183 G HA3 -0.252 3.692 3.960 -0.027 0.000 0.255 183 G C -0.086 174.800 174.900 -0.023 0.000 1.062 183 G CA -0.165 44.913 45.100 -0.037 0.000 0.815 183 G HN 0.266 nan 8.290 nan 0.000 0.497 184 M N -0.805 118.719 119.600 -0.126 0.000 2.478 184 M HA 0.598 5.062 4.480 -0.027 0.000 0.327 184 M C 0.768 177.050 176.300 -0.031 0.000 1.187 184 M CA -0.507 54.763 55.300 -0.050 0.000 1.022 184 M CB 1.614 34.197 32.600 -0.027 0.000 1.629 184 M HN 0.116 nan 8.290 nan 0.000 0.461 185 R N 1.504 122.007 120.500 0.005 0.000 2.513 185 R HA 0.295 4.619 4.340 -0.027 0.000 0.283 185 R C -1.498 174.811 176.300 0.016 0.000 1.535 185 R CA -0.414 55.695 56.100 0.014 0.000 1.315 185 R CB 0.669 30.992 30.300 0.039 0.000 1.163 185 R HN 0.518 nan 8.270 nan 0.000 0.573 186 D N 2.910 123.314 120.400 0.006 0.000 2.763 186 D HA 0.092 4.716 4.640 -0.027 0.000 0.235 186 D C 0.246 176.538 176.300 -0.013 0.000 1.334 186 D CA -0.471 53.542 54.000 0.022 0.000 0.950 186 D CB 1.676 42.502 40.800 0.043 0.000 1.433 186 D HN 0.357 nan 8.370 nan 0.000 0.580 187 I N 3.703 124.229 120.570 -0.074 0.000 2.546 187 I HA -0.202 3.952 4.170 -0.027 0.000 0.255 187 I C 1.088 177.069 176.117 -0.226 0.000 1.163 187 I CA 0.903 62.047 61.300 -0.260 0.000 1.457 187 I CB 0.143 37.773 38.000 -0.616 0.000 1.092 187 I HN 0.409 nan 8.210 nan 0.000 0.434 188 Y N -0.287 119.904 120.300 -0.181 0.000 2.200 188 Y HA -0.202 4.332 4.550 -0.027 0.000 0.290 188 Y C 2.475 178.370 175.900 -0.009 0.000 1.137 188 Y CA 1.508 59.592 58.100 -0.027 0.000 1.163 188 Y CB -0.946 37.512 38.460 -0.003 0.000 0.988 188 Y HN -0.055 nan 8.280 nan 0.000 0.518 189 V N -0.180 119.809 119.914 0.125 0.000 2.343 189 V HA -0.344 3.760 4.120 -0.027 0.000 0.247 189 V C 2.512 178.555 176.094 -0.085 0.000 1.051 189 V CA 1.755 64.072 62.300 0.029 0.000 1.036 189 V CB -1.354 30.493 31.823 0.040 0.000 0.654 189 V HN 0.470 nan 8.190 nan 0.000 0.451 190 A N -0.583 122.160 122.820 -0.128 0.000 1.908 190 A HA -0.206 4.097 4.320 -0.027 0.000 0.218 190 A C 2.022 179.358 177.584 -0.414 0.000 1.181 190 A CA 1.952 53.802 52.037 -0.313 0.000 0.627 190 A CB -0.729 18.040 19.000 -0.385 0.000 0.818 190 A HN 0.487 nan 8.150 nan 0.000 0.445 191 F N -0.455 119.386 119.950 -0.182 0.000 2.325 191 F HA -0.009 4.502 4.527 -0.027 0.000 0.299 191 F C 2.528 178.252 175.800 -0.126 0.000 1.090 191 F CA 1.272 59.163 58.000 -0.182 0.000 1.392 191 F CB -0.155 38.713 39.000 -0.219 0.000 1.053 191 F HN 0.095 nan 8.300 nan 0.000 0.521 192 R N -0.186 120.344 120.500 0.050 0.000 2.092 192 R HA -0.075 4.249 4.340 -0.027 0.000 0.231 192 R C 2.447 178.766 176.300 0.032 0.000 1.119 192 R CA 1.016 57.156 56.100 0.067 0.000 0.970 192 R CB -0.607 29.729 30.300 0.060 0.000 0.864 192 R HN 0.254 nan 8.270 nan 0.000 0.440 193 A N 0.685 123.439 122.820 -0.111 0.000 1.877 193 A HA -0.135 4.169 4.320 -0.027 0.000 0.216 193 A C 2.310 179.820 177.584 -0.122 0.000 1.186 193 A CA 1.438 53.371 52.037 -0.173 0.000 0.620 193 A CB -0.651 18.045 19.000 -0.507 0.000 0.822 193 A HN 0.112 nan 8.150 nan 0.000 0.443 194 V N -0.460 119.368 119.914 -0.144 0.000 2.252 194 V HA -0.349 3.755 4.120 -0.027 0.000 0.249 194 V C 2.496 178.672 176.094 0.136 0.000 1.056 194 V CA 2.735 65.016 62.300 -0.031 0.000 1.022 194 V CB -1.003 30.717 31.823 -0.172 0.000 0.641 194 V HN 0.826 nan 8.190 nan 0.000 0.445 195 H N 0.482 119.599 119.070 0.078 0.000 2.353 195 H HA -0.099 4.441 4.556 -0.027 0.000 0.300 195 H C 2.216 177.627 175.328 0.138 0.000 1.090 195 H CA 1.979 58.133 56.048 0.176 0.000 1.327 195 H CB -0.049 29.818 29.762 0.175 0.000 1.383 195 H HN 0.358 nan 8.280 nan 0.000 0.508 196 N N -0.054 118.719 118.700 0.122 0.000 2.331 196 N HA -0.085 4.639 4.740 -0.027 0.000 0.180 196 N C 2.007 177.584 175.510 0.112 0.000 1.019 196 N CA 0.615 53.725 53.050 0.100 0.000 0.881 196 N CB -0.131 38.449 38.487 0.155 0.000 0.972 196 N HN 0.356 nan 8.380 nan 0.000 0.435 197 L N 0.632 121.865 121.223 0.016 0.000 2.017 197 L HA -0.132 4.192 4.340 -0.027 0.000 0.208 197 L C 2.197 179.043 176.870 -0.039 0.000 1.073 197 L CA 0.969 55.687 54.840 -0.203 0.000 0.745 197 L CB -0.425 41.423 42.059 -0.352 0.000 0.894 197 L HN 0.110 nan 8.230 nan 0.000 0.432 198 L N -0.869 120.393 121.223 0.064 0.000 2.042 198 L HA -0.236 4.088 4.340 -0.027 0.000 0.210 198 L C 2.815 179.716 176.870 0.052 0.000 1.076 198 L CA 1.345 56.239 54.840 0.089 0.000 0.749 198 L CB -0.439 41.648 42.059 0.046 0.000 0.893 198 L HN 0.199 nan 8.230 nan 0.000 0.432 199 R N -0.464 120.010 120.500 -0.043 0.000 2.075 199 R HA -0.099 4.225 4.340 -0.027 0.000 0.232 199 R C 2.429 178.757 176.300 0.047 0.000 1.126 199 R CA 1.225 57.305 56.100 -0.033 0.000 0.963 199 R CB -0.431 29.823 30.300 -0.077 0.000 0.858 199 R HN 0.355 nan 8.270 nan 0.000 0.435 200 A N 0.556 123.428 122.820 0.087 0.000 1.873 200 A HA -0.236 4.068 4.320 -0.027 0.000 0.215 200 A C 1.916 179.632 177.584 0.221 0.000 1.186 200 A CA 1.813 53.949 52.037 0.165 0.000 0.616 200 A CB -0.838 18.244 19.000 0.138 0.000 0.823 200 A HN 0.480 nan 8.150 nan 0.000 0.442 201 H N 0.385 119.457 119.070 0.003 0.000 2.267 201 H HA -0.171 4.368 4.556 -0.027 0.000 0.291 201 H C 2.083 177.467 175.328 0.093 0.000 1.094 201 H CA 2.870 58.953 56.048 0.059 0.000 1.227 201 H CB -0.447 29.294 29.762 -0.035 0.000 1.351 201 H HN 0.376 nan 8.280 nan 0.000 0.483 202 A N 1.017 123.753 122.820 -0.139 0.000 1.933 202 A HA -0.161 4.143 4.320 -0.027 0.000 0.218 202 A C 2.466 179.984 177.584 -0.110 0.000 1.175 202 A CA 1.533 53.457 52.037 -0.188 0.000 0.628 202 A CB -0.433 18.551 19.000 -0.027 0.000 0.814 202 A HN 0.411 nan 8.150 nan 0.000 0.444 203 R N -0.404 120.091 120.500 -0.009 0.000 2.081 203 R HA -0.109 4.215 4.340 -0.027 0.000 0.235 203 R C 2.436 178.754 176.300 0.030 0.000 1.131 203 R CA 1.431 57.545 56.100 0.025 0.000 0.960 203 R CB -1.004 29.338 30.300 0.070 0.000 0.856 203 R HN 0.543 nan 8.270 nan 0.000 0.436 204 A N 0.541 123.404 122.820 0.071 0.000 1.902 204 A HA -0.104 4.200 4.320 -0.027 0.000 0.217 204 A C 2.481 180.109 177.584 0.075 0.000 1.181 204 A CA 1.517 53.595 52.037 0.069 0.000 0.623 204 A CB -0.561 18.522 19.000 0.138 0.000 0.818 204 A HN 0.104 nan 8.150 nan 0.000 0.443 205 V N 0.321 120.179 119.914 -0.093 0.000 2.295 205 V HA -0.294 3.810 4.120 -0.027 0.000 0.246 205 V C 2.524 178.600 176.094 -0.029 0.000 1.049 205 V CA 2.415 64.643 62.300 -0.119 0.000 1.024 205 V CB -0.735 30.925 31.823 -0.271 0.000 0.648 205 V HN 0.678 nan 8.190 nan 0.000 0.447 206 K N -0.046 120.326 120.400 -0.047 0.000 2.044 206 K HA -0.204 4.100 4.320 -0.027 0.000 0.210 206 K C 2.054 178.637 176.600 -0.029 0.000 1.049 206 K CA 1.935 58.201 56.287 -0.034 0.000 0.927 206 K CB -0.275 32.206 32.500 -0.032 0.000 0.713 206 K HN 0.333 nan 8.250 nan 0.000 0.443 207 V N 0.971 120.889 119.914 0.007 0.000 2.407 207 V HA -0.226 3.877 4.120 -0.027 0.000 0.248 207 V C 2.024 178.087 176.094 -0.051 0.000 1.055 207 V CA 1.837 64.150 62.300 0.022 0.000 1.049 207 V CB -0.610 31.267 31.823 0.090 0.000 0.662 207 V HN 0.343 nan 8.190 nan 0.000 0.455 208 F N 1.590 121.354 119.950 -0.310 0.000 2.126 208 F HA -0.190 4.321 4.527 -0.027 0.000 0.299 208 F C 2.553 178.048 175.800 -0.507 0.000 1.096 208 F CA 1.634 59.130 58.000 -0.840 0.000 1.255 208 F CB -0.234 38.202 39.000 -0.940 0.000 0.997 208 F HN 0.011 nan 8.300 nan 0.000 0.479 209 R N 0.853 121.180 120.500 -0.289 0.000 2.152 209 R HA -0.144 4.180 4.340 -0.027 0.000 0.232 209 R C 1.938 178.062 176.300 -0.294 0.000 1.117 209 R CA 1.590 57.521 56.100 -0.282 0.000 0.981 209 R CB -1.122 29.108 30.300 -0.117 0.000 0.870 209 R HN 0.505 nan 8.270 nan 0.000 0.451 210 E N -0.421 119.630 120.200 -0.248 0.000 2.230 210 E HA -0.056 4.278 4.350 -0.027 0.000 0.192 210 E C 1.262 177.726 176.600 -0.226 0.000 0.987 210 E CA 1.471 57.758 56.400 -0.188 0.000 0.841 210 E CB 0.216 29.845 29.700 -0.119 0.000 0.783 210 E HN 0.476 nan 8.360 nan 0.000 0.481 211 T N -2.986 111.364 114.554 -0.339 0.000 2.958 211 T HA 0.206 4.540 4.350 -0.027 0.000 0.256 211 T C 0.398 174.850 174.700 -0.415 0.000 0.983 211 T CA -0.336 61.585 62.100 -0.299 0.000 0.924 211 T CB 0.537 69.294 68.868 -0.184 0.000 1.136 211 T HN -0.147 nan 8.240 nan 0.000 0.506 212 V N 1.931 121.412 119.914 -0.721 0.000 2.443 212 V HA 0.754 4.857 4.120 -0.027 0.000 0.293 212 V C 0.147 175.893 176.094 -0.580 0.000 1.021 212 V CA -1.268 60.600 62.300 -0.721 0.000 0.848 212 V CB 0.899 32.073 31.823 -1.083 0.000 0.998 212 V HN 0.615 nan 8.190 nan 0.000 0.424 213 K N 1.716 121.941 120.400 -0.292 0.000 2.218 213 K HA 0.409 4.713 4.320 -0.027 0.000 0.276 213 K C 0.558 177.099 176.600 -0.098 0.000 1.022 213 K CA 0.022 56.204 56.287 -0.175 0.000 0.946 213 K CB -0.023 32.416 32.500 -0.103 0.000 1.000 213 K HN 0.882 nan 8.250 nan 0.000 0.468 214 D N -0.457 119.914 120.400 -0.050 0.000 2.870 214 D HA -0.123 4.501 4.640 -0.027 0.000 0.228 214 D C 0.412 176.757 176.300 0.074 0.000 1.147 214 D CA 1.712 55.723 54.000 0.018 0.000 0.757 214 D CB -1.073 39.743 40.800 0.026 0.000 1.091 214 D HN 0.972 nan 8.370 nan 0.000 0.429 215 G N 0.185 109.047 108.800 0.104 0.000 2.498 215 G HA2 0.626 4.570 3.960 -0.027 0.000 0.312 215 G HA3 0.626 4.570 3.960 -0.027 0.000 0.312 215 G C -0.410 174.743 174.900 0.421 0.000 1.230 215 G CA -0.764 44.531 45.100 0.325 0.000 0.968 215 G HN 0.146 nan 8.290 nan 0.000 0.481 216 K N -0.533 120.084 120.400 0.363 0.000 2.328 216 K HA 0.824 5.128 4.320 -0.027 0.000 0.246 216 K C -1.419 175.223 176.600 0.070 0.000 0.955 216 K CA -0.938 55.516 56.287 0.278 0.000 0.817 216 K CB 2.838 35.504 32.500 0.278 0.000 1.208 216 K HN 0.429 nan 8.250 nan 0.000 0.432 217 I N 1.073 121.585 120.570 -0.096 0.000 2.619 217 I HA 0.598 4.752 4.170 -0.027 0.000 0.292 217 I C -0.903 174.876 176.117 -0.564 0.000 1.100 217 I CA -0.365 60.682 61.300 -0.422 0.000 1.043 217 I CB 2.201 39.598 38.000 -1.004 0.000 1.239 217 I HN 1.000 nan 8.210 nan 0.000 0.420 218 G N 6.244 114.436 108.800 -1.013 0.000 2.947 218 G HA2 0.691 4.634 3.960 -0.027 0.000 0.293 218 G HA3 0.691 4.634 3.960 -0.027 0.000 0.293 218 G C -1.899 172.611 174.900 -0.649 0.000 1.243 218 G CA -0.583 43.773 45.100 -1.240 0.000 0.802 218 G HN 0.694 nan 8.290 nan 0.000 0.560 219 I N -0.963 119.230 120.570 -0.628 0.000 2.842 219 I HA 0.603 4.757 4.170 -0.027 0.000 0.297 219 I C -1.575 174.069 176.117 -0.789 0.000 1.380 219 I CA -0.879 60.072 61.300 -0.581 0.000 1.018 219 I CB 2.274 39.883 38.000 -0.652 0.000 1.311 219 I HN 0.368 nan 8.210 nan 0.000 0.439 220 V N 6.757 126.188 119.914 -0.806 0.000 2.417 220 V HA 0.519 4.623 4.120 -0.027 0.000 0.291 220 V C -0.914 174.666 176.094 -0.856 0.000 1.024 220 V CA -0.303 61.588 62.300 -0.682 0.000 0.861 220 V CB 1.432 33.073 31.823 -0.303 0.000 0.985 220 V HN 0.441 nan 8.190 nan 0.000 0.436 221 F N 3.988 123.930 119.950 -0.013 0.000 2.480 221 F HA 0.496 5.006 4.527 -0.027 0.000 0.329 221 F C 0.691 176.539 175.800 0.081 0.000 1.091 221 F CA -1.248 56.757 58.000 0.008 0.000 0.972 221 F CB 1.116 40.170 39.000 0.090 0.000 1.150 221 F HN 0.559 nan 8.300 nan 0.000 0.467 222 N N 2.433 121.279 118.700 0.243 0.000 2.482 222 N HA 0.226 4.950 4.740 -0.027 0.000 0.260 222 N C -1.135 174.490 175.510 0.193 0.000 1.236 222 N CA -0.192 52.971 53.050 0.188 0.000 0.938 222 N CB 0.925 39.489 38.487 0.129 0.000 1.128 222 N HN 0.644 nan 8.380 nan 0.000 0.448 223 N N -0.868 117.954 118.700 0.203 0.000 2.371 223 N HA 0.357 5.081 4.740 -0.027 0.000 0.280 223 N C -1.076 174.579 175.510 0.242 0.000 1.084 223 N CA -0.631 52.584 53.050 0.276 0.000 0.892 223 N CB 2.247 41.013 38.487 0.465 0.000 1.653 223 N HN 0.773 nan 8.380 nan 0.000 0.480 224 G N 0.025 108.907 108.800 0.137 0.000 2.498 224 G HA2 0.413 4.356 3.960 -0.027 0.000 0.312 224 G HA3 0.413 4.356 3.960 -0.027 0.000 0.312 224 G C -1.677 173.193 174.900 -0.049 0.000 1.230 224 G CA -0.290 44.759 45.100 -0.085 0.000 0.968 224 G HN 0.422 nan 8.290 nan 0.000 0.481 225 Y N 1.656 121.931 120.300 -0.043 0.000 2.477 225 Y HA 0.591 5.125 4.550 -0.026 0.000 0.349 225 Y C -1.044 174.611 175.900 -0.408 0.000 0.977 225 Y CA -2.116 55.867 58.100 -0.195 0.000 1.214 225 Y CB -0.028 38.419 38.460 -0.022 0.000 1.124 225 Y HN 0.240 nan 8.280 nan 0.000 0.521 226 F N 4.666 124.368 119.950 -0.415 0.000 2.411 226 F HA 0.405 4.917 4.527 -0.026 0.000 0.350 226 F C 0.373 175.769 175.800 -0.674 0.000 1.114 226 F CA -0.441 57.326 58.000 -0.388 0.000 1.135 226 F CB 0.874 39.764 39.000 -0.183 0.000 1.120 226 F HN 0.385 nan 8.300 nan 0.000 0.495 227 E N 4.611 124.590 120.200 -0.367 0.000 2.244 227 E HA 0.382 4.715 4.350 -0.027 0.000 0.266 227 E C -2.538 173.992 176.600 -0.116 0.000 0.914 227 E CA -2.198 54.002 56.400 -0.332 0.000 0.794 227 E CB 2.320 31.803 29.700 -0.361 0.000 1.210 227 E HN 0.205 nan 8.360 nan 0.000 0.414 228 P HA 0.102 nan 4.420 nan 0.000 0.281 228 P C -0.288 177.007 177.300 -0.008 0.000 1.249 228 P CA -0.007 63.079 63.100 -0.025 0.000 0.810 228 P CB 1.262 32.956 31.700 -0.011 0.000 1.008 229 A N 2.062 124.889 122.820 0.011 0.000 1.968 229 A HA 0.076 4.380 4.320 -0.027 0.000 0.217 229 A C 1.120 178.717 177.584 0.022 0.000 1.169 229 A CA 1.677 53.728 52.037 0.023 0.000 0.638 229 A CB -0.687 18.333 19.000 0.033 0.000 0.812 229 A HN 0.754 nan 8.150 nan 0.000 0.446 230 S N -3.936 111.777 115.700 0.021 0.000 2.705 230 S HA 0.583 5.037 4.470 -0.027 0.000 0.280 230 S C 0.252 174.861 174.600 0.016 0.000 1.174 230 S CA 0.465 58.677 58.200 0.021 0.000 0.823 230 S CB 1.108 64.323 63.200 0.025 0.000 1.162 230 S HN 0.641 nan 8.310 nan 0.000 0.487 231 E N -0.726 119.483 120.200 0.015 0.000 2.502 231 E HA 0.348 4.682 4.350 -0.027 0.000 0.194 231 E C 0.826 177.428 176.600 0.004 0.000 1.062 231 E CA 0.584 56.990 56.400 0.011 0.000 0.867 231 E CB -1.276 nan 29.700 nan 0.000 0.888 231 E HN 1.170 nan 8.360 nan 0.000 0.510 232 K N 1.730 122.132 120.400 0.003 0.000 2.489 232 K HA 0.095 4.398 4.320 -0.027 0.000 0.278 232 K C 1.007 177.591 176.600 -0.027 0.000 1.000 232 K CA 0.423 56.703 56.287 -0.011 0.000 1.012 232 K CB -0.299 nan 32.500 nan 0.000 0.903 232 K HN 0.738 nan 8.250 nan 0.000 0.485 233 E N 1.209 121.380 120.200 -0.048 0.000 2.118 233 E HA -0.291 4.043 4.350 -0.027 0.000 0.195 233 E C 1.472 178.013 176.600 -0.098 0.000 0.992 233 E CA 1.508 57.871 56.400 -0.062 0.000 0.804 233 E CB 0.048 29.706 29.700 -0.069 0.000 0.741 233 E HN 0.802 nan 8.360 nan 0.000 0.458 234 E N 1.425 121.523 120.200 -0.170 0.000 2.204 234 E HA -0.229 4.105 4.350 -0.027 0.000 0.195 234 E C 1.083 177.628 176.600 -0.092 0.000 0.990 234 E CA 1.495 57.714 56.400 -0.301 0.000 0.821 234 E CB -0.262 29.023 29.700 -0.691 0.000 0.750 234 E HN 0.337 nan 8.360 nan 0.000 0.477 235 D N 0.843 121.237 120.400 -0.009 0.000 2.162 235 D HA -0.018 4.606 4.640 -0.027 0.000 0.203 235 D C 2.162 178.473 176.300 0.019 0.000 0.967 235 D CA 0.903 54.928 54.000 0.042 0.000 0.840 235 D CB -0.149 40.674 40.800 0.039 0.000 0.972 235 D HN 0.115 nan 8.370 nan 0.000 0.482 236 I N 0.245 120.817 120.570 0.003 0.000 2.252 236 I HA -0.115 4.039 4.170 -0.027 0.000 0.245 236 I C 2.557 178.687 176.117 0.021 0.000 1.102 236 I CA 0.745 62.052 61.300 0.011 0.000 1.385 236 I CB -0.769 37.237 38.000 0.010 0.000 1.064 236 I HN 0.135 nan 8.210 nan 0.000 0.414 237 R N 0.671 121.175 120.500 0.007 0.000 2.120 237 R HA -0.135 4.189 4.340 -0.027 0.000 0.234 237 R C 2.389 178.725 176.300 0.060 0.000 1.123 237 R CA 1.491 57.605 56.100 0.022 0.000 0.975 237 R CB -0.341 29.945 30.300 -0.024 0.000 0.866 237 R HN 0.514 nan 8.270 nan 0.000 0.446 238 A N 0.148 123.000 122.820 0.053 0.000 1.898 238 A HA -0.074 4.230 4.320 -0.027 0.000 0.216 238 A C 2.205 179.802 177.584 0.022 0.000 1.181 238 A CA 1.246 53.321 52.037 0.063 0.000 0.620 238 A CB -0.427 18.609 19.000 0.061 0.000 0.819 238 A HN 0.200 nan 8.150 nan 0.000 0.442 239 V N -0.029 119.885 119.914 -0.000 0.000 2.332 239 V HA -0.275 3.829 4.120 -0.027 0.000 0.248 239 V C 2.646 178.746 176.094 0.011 0.000 1.055 239 V CA 2.377 64.661 62.300 -0.026 0.000 1.038 239 V CB -0.768 31.053 31.823 -0.003 0.000 0.651 239 V HN 0.640 nan 8.190 nan 0.000 0.450 240 R N -0.798 119.747 120.500 0.074 0.000 2.083 240 R HA -0.217 4.106 4.340 -0.027 0.000 0.237 240 R C 2.266 178.624 176.300 0.096 0.000 1.137 240 R CA 2.199 58.373 56.100 0.124 0.000 0.951 240 R CB -0.439 29.931 30.300 0.117 0.000 0.851 240 R HN 0.518 nan 8.270 nan 0.000 0.434 241 F N 0.611 120.540 119.950 -0.035 0.000 2.126 241 F HA -0.250 4.261 4.527 -0.027 0.000 0.299 241 F C 1.983 177.714 175.800 -0.114 0.000 1.096 241 F CA 1.464 59.425 58.000 -0.065 0.000 1.255 241 F CB -0.042 38.895 39.000 -0.105 0.000 0.997 241 F HN 0.006 nan 8.300 nan 0.000 0.479 242 M N -0.364 119.043 119.600 -0.321 0.000 2.132 242 M HA -0.186 4.277 4.480 -0.027 0.000 0.263 242 M C 2.260 178.117 176.300 -0.738 0.000 1.065 242 M CA 1.833 56.694 55.300 -0.731 0.000 1.122 242 M CB -1.902 29.965 32.600 -1.222 0.000 1.365 242 M HN 0.356 nan 8.290 nan 0.000 0.411 243 H N 0.667 119.466 119.070 -0.452 0.000 2.321 243 H HA -0.102 4.437 4.556 -0.027 0.000 0.300 243 H C 1.975 177.179 175.328 -0.207 0.000 1.087 243 H CA 2.136 58.099 56.048 -0.141 0.000 1.319 243 H CB -0.072 29.765 29.762 0.125 0.000 1.379 243 H HN 0.444 nan 8.280 nan 0.000 0.501 244 Q N -1.508 118.089 119.800 -0.339 0.000 2.167 244 Q HA -0.106 4.218 4.340 -0.027 0.000 0.202 244 Q C 1.793 177.618 176.000 -0.291 0.000 0.970 244 Q CA 1.363 56.972 55.803 -0.323 0.000 0.855 244 Q CB -0.064 28.590 28.738 -0.140 0.000 0.911 244 Q HN 0.472 nan 8.270 nan 0.000 0.438 245 F N 0.811 120.398 119.950 -0.605 0.000 2.220 245 F HA 0.064 4.575 4.527 -0.027 0.000 0.290 245 F C 1.827 177.421 175.800 -0.344 0.000 1.080 245 F CA 0.865 58.589 58.000 -0.460 0.000 1.318 245 F CB -0.134 38.398 39.000 -0.780 0.000 1.063 245 F HN -0.062 nan 8.300 nan 0.000 0.498 246 N N 0.332 118.574 118.700 -0.762 0.000 2.416 246 N HA -0.052 4.671 4.740 -0.027 0.000 0.177 246 N C -0.077 175.001 175.510 -0.720 0.000 1.036 246 N CA 0.259 52.606 53.050 -1.171 0.000 0.901 246 N CB -0.049 37.965 38.487 -0.789 0.000 0.976 246 N HN 0.254 nan 8.380 nan 0.000 0.444 247 N N -0.147 118.297 118.700 -0.427 0.000 2.604 247 N HA 0.045 4.769 4.740 -0.027 0.000 0.297 247 N C 1.059 176.366 175.510 -0.339 0.000 1.266 247 N CA -0.443 52.436 53.050 -0.285 0.000 0.961 247 N CB -0.205 38.136 38.487 -0.244 0.000 1.166 247 N HN 0.055 nan 8.380 nan 0.000 0.601 248 Y N -0.889 119.374 120.300 -0.061 0.000 2.283 248 Y HA -0.011 4.522 4.550 -0.027 0.000 0.285 248 Y C -1.250 174.436 175.900 -0.356 0.000 1.176 248 Y CA 0.973 58.884 58.100 -0.315 0.000 1.229 248 Y CB -2.253 36.142 38.460 -0.108 0.000 0.975 248 Y HN 0.443 nan 8.280 nan 0.000 0.537 249 P HA -0.185 nan 4.420 nan 0.000 0.218 249 P C 1.897 179.110 177.300 -0.146 0.000 1.148 249 P CA 1.345 64.395 63.100 -0.083 0.000 0.822 249 P CB -0.106 31.500 31.700 -0.158 0.000 0.784 250 L N -1.725 119.371 121.223 -0.211 0.000 2.089 250 L HA -0.183 4.141 4.340 -0.027 0.000 0.213 250 L C 1.756 178.348 176.870 -0.464 0.000 1.079 250 L CA 2.080 56.764 54.840 -0.261 0.000 0.758 250 L CB -1.094 40.745 42.059 -0.366 0.000 0.891 250 L HN -0.082 nan 8.230 nan 0.000 0.433 251 F N -2.495 117.295 119.950 -0.267 0.000 2.559 251 F HA 0.140 4.651 4.527 -0.027 0.000 0.286 251 F C 2.043 177.611 175.800 -0.385 0.000 1.108 251 F CA 0.182 57.986 58.000 -0.327 0.000 1.436 251 F CB -0.226 38.492 39.000 -0.470 0.000 1.130 251 F HN -0.147 nan 8.300 nan 0.000 0.584 252 L N -0.245 120.769 121.223 -0.348 0.000 2.240 252 L HA -0.092 4.232 4.340 -0.027 0.000 0.211 252 L C 1.905 178.448 176.870 -0.546 0.000 1.106 252 L CA 0.856 55.418 54.840 -0.463 0.000 0.793 252 L CB -0.511 41.136 42.059 -0.686 0.000 0.927 252 L HN 0.164 nan 8.230 nan 0.000 0.446 253 N N -0.039 118.449 118.700 -0.354 0.000 2.120 253 N HA -0.132 4.591 4.740 -0.027 0.000 0.188 253 N C -0.968 174.499 175.510 -0.071 0.000 1.024 253 N CA 1.409 54.442 53.050 -0.029 0.000 0.852 253 N CB -0.466 38.100 38.487 0.131 0.000 1.003 253 N HN 0.070 nan 8.380 nan 0.000 0.424 254 P HA -0.096 nan 4.420 nan 0.000 0.214 254 P C 1.185 178.399 177.300 -0.143 0.000 1.163 254 P CA 1.153 64.113 63.100 -0.233 0.000 0.883 254 P CB 0.077 31.539 31.700 -0.396 0.000 0.788 255 I N -2.790 117.681 120.570 -0.165 0.000 2.226 255 I HA -0.259 3.895 4.170 -0.027 0.000 0.245 255 I C 2.031 177.972 176.117 -0.294 0.000 1.100 255 I CA 1.660 62.825 61.300 -0.224 0.000 1.374 255 I CB -0.460 37.373 38.000 -0.278 0.000 1.057 255 I HN -0.043 nan 8.210 nan 0.000 0.413 256 Y N -0.064 120.192 120.300 -0.073 0.000 2.476 256 Y HA 0.092 4.625 4.550 -0.027 0.000 0.283 256 Y C 2.197 178.136 175.900 0.064 0.000 1.109 256 Y CA 0.581 58.691 58.100 0.017 0.000 1.246 256 Y CB 0.133 38.641 38.460 0.079 0.000 1.068 256 Y HN -0.034 nan 8.280 nan 0.000 0.552 257 R N -1.528 119.083 120.500 0.185 0.000 2.469 257 R HA 0.287 4.610 4.340 -0.027 0.000 0.250 257 R C 1.085 177.429 176.300 0.073 0.000 0.909 257 R CA 0.576 56.768 56.100 0.152 0.000 1.050 257 R CB 0.932 31.351 30.300 0.199 0.000 1.256 257 R HN 0.222 nan 8.270 nan 0.000 0.550 258 G N 1.765 110.578 108.800 0.022 0.000 2.147 258 G HA2 -0.248 3.695 3.960 -0.027 0.000 0.244 258 G HA3 -0.248 3.695 3.960 -0.027 0.000 0.244 258 G C -0.437 174.463 174.900 -0.001 0.000 1.005 258 G CA 0.592 45.689 45.100 -0.004 0.000 0.713 258 G HN 0.360 nan 8.290 nan 0.000 0.515 259 D N -1.956 118.436 120.400 -0.013 0.000 2.639 259 D HA 0.507 5.130 4.640 -0.027 0.000 0.271 259 D C -0.211 176.036 176.300 -0.089 0.000 1.254 259 D CA -0.673 53.334 54.000 0.013 0.000 0.810 259 D CB 0.664 41.534 40.800 0.117 0.000 1.351 259 D HN -0.053 nan 8.370 nan 0.000 0.427 260 Y N 0.406 120.763 120.300 0.094 0.000 2.426 260 Y HA 0.265 4.799 4.550 -0.027 0.000 0.344 260 Y C -1.397 174.524 175.900 0.034 0.000 1.256 260 Y CA -0.926 57.177 58.100 0.005 0.000 1.451 260 Y CB -0.175 38.236 38.460 -0.082 0.000 1.342 260 Y HN 0.097 nan 8.280 nan 0.000 0.600 261 P HA -0.049 nan 4.420 nan 0.000 0.268 261 P C 0.372 177.750 177.300 0.130 0.000 1.208 261 P CA 0.147 63.331 63.100 0.140 0.000 0.777 261 P CB 0.514 32.270 31.700 0.095 0.000 0.875 262 E N 2.374 122.641 120.200 0.110 0.000 2.150 262 E HA -0.130 4.204 4.350 -0.027 0.000 0.193 262 E C 1.193 177.853 176.600 0.101 0.000 0.985 262 E CA 1.106 57.563 56.400 0.096 0.000 0.814 262 E CB -0.630 29.116 29.700 0.077 0.000 0.752 262 E HN 0.353 nan 8.360 nan 0.000 0.466 263 L N 0.976 122.278 121.223 0.132 0.000 2.313 263 L HA -0.050 4.273 4.340 -0.027 0.000 0.214 263 L C 2.445 179.495 176.870 0.301 0.000 1.119 263 L CA 0.141 55.106 54.840 0.209 0.000 0.809 263 L CB -0.044 42.182 42.059 0.279 0.000 0.933 263 L HN 0.064 nan 8.230 nan 0.000 0.449 264 V N 0.330 120.365 119.914 0.202 0.000 2.295 264 V HA -0.292 3.812 4.120 -0.027 0.000 0.246 264 V C 2.386 178.496 176.094 0.026 0.000 1.049 264 V CA 1.683 64.090 62.300 0.177 0.000 1.024 264 V CB -0.318 31.581 31.823 0.127 0.000 0.648 264 V HN 0.347 nan 8.190 nan 0.000 0.447 265 L N -0.391 120.829 121.223 -0.004 0.000 2.083 265 L HA -0.208 4.116 4.340 -0.027 0.000 0.209 265 L C 2.571 179.372 176.870 -0.114 0.000 1.083 265 L CA 1.795 56.576 54.840 -0.098 0.000 0.752 265 L CB -0.561 41.498 42.059 -0.001 0.000 0.899 265 L HN 0.399 nan 8.230 nan 0.000 0.433 266 E N -0.133 120.056 120.200 -0.019 0.000 2.085 266 E HA -0.285 4.049 4.350 -0.027 0.000 0.194 266 E C 2.017 178.579 176.600 -0.063 0.000 0.994 266 E CA 1.624 58.006 56.400 -0.030 0.000 0.801 266 E CB -0.056 29.659 29.700 0.024 0.000 0.743 266 E HN 0.403 nan 8.360 nan 0.000 0.453 267 F N -0.234 119.604 119.950 -0.187 0.000 2.219 267 F HA 0.171 4.682 4.527 -0.027 0.000 0.294 267 F C 1.509 177.046 175.800 -0.439 0.000 1.086 267 F CA 1.417 59.258 58.000 -0.264 0.000 1.330 267 F CB 0.060 38.952 39.000 -0.179 0.000 1.047 267 F HN 0.002 nan 8.300 nan 0.000 0.495 268 A N -0.216 122.133 122.820 -0.784 0.000 2.585 268 A HA 0.266 4.570 4.320 -0.027 0.000 0.266 268 A C 1.935 178.870 177.584 -1.081 0.000 1.178 268 A CA -0.108 51.134 52.037 -1.324 0.000 0.966 268 A CB -0.606 17.349 19.000 -1.742 0.000 1.170 268 A HN 0.320 nan 8.150 nan 0.000 0.558 269 R N 0.771 120.843 120.500 -0.714 0.000 2.103 269 R HA -0.231 4.093 4.340 -0.027 0.000 0.242 269 R C 1.818 177.795 176.300 -0.538 0.000 1.142 269 R CA 2.106 57.901 56.100 -0.508 0.000 0.960 269 R CB -0.091 30.042 30.300 -0.277 0.000 0.858 269 R HN 0.428 nan 8.270 nan 0.000 0.439 270 E N -0.265 119.504 120.200 -0.719 0.000 2.209 270 E HA -0.202 4.132 4.350 -0.027 0.000 0.196 270 E C 0.922 177.163 176.600 -0.599 0.000 0.993 270 E CA 1.486 57.507 56.400 -0.632 0.000 0.819 270 E CB -0.164 29.100 29.700 -0.728 0.000 0.745 270 E HN 0.547 nan 8.360 nan 0.000 0.477 271 Y N -0.492 119.410 120.300 -0.662 0.000 2.497 271 Y HA 0.319 4.852 4.550 -0.027 0.000 0.265 271 Y C 0.691 176.362 175.900 -0.383 0.000 1.111 271 Y CA -0.333 57.321 58.100 -0.742 0.000 1.288 271 Y CB -0.144 37.779 38.460 -0.894 0.000 1.082 271 Y HN -0.064 nan 8.280 nan 0.000 0.536 272 L N 1.917 122.959 121.223 -0.301 0.000 2.418 272 L HA 0.266 4.589 4.340 -0.027 0.000 0.265 272 L C -1.992 174.823 176.870 -0.091 0.000 1.143 272 L CA -2.014 52.675 54.840 -0.251 0.000 0.809 272 L CB 0.342 42.066 42.059 -0.557 0.000 1.124 272 L HN -0.129 nan 8.230 nan 0.000 0.456 273 P HA -0.057 nan 4.420 nan 0.000 0.266 273 P C -0.708 176.629 177.300 0.062 0.000 1.193 273 P CA -0.014 63.091 63.100 0.010 0.000 0.770 273 P CB 0.362 32.046 31.700 -0.027 0.000 0.836 274 E N 2.630 122.857 120.200 0.046 0.000 2.414 274 E HA -0.053 4.280 4.350 -0.027 0.000 0.263 274 E C 0.255 176.864 176.600 0.014 0.000 1.000 274 E CA 0.042 56.462 56.400 0.033 0.000 0.914 274 E CB -0.225 29.485 29.700 0.016 0.000 0.948 274 E HN 0.386 nan 8.360 nan 0.000 0.444 275 N N 2.255 120.937 118.700 -0.030 0.000 2.782 275 N HA -0.295 4.429 4.740 -0.027 0.000 0.251 275 N C 0.535 175.968 175.510 -0.128 0.000 1.101 275 N CA 1.195 54.186 53.050 -0.098 0.000 0.764 275 N CB -1.949 36.508 38.487 -0.050 0.000 1.122 275 N HN 0.658 nan 8.380 nan 0.000 0.561 276 Y N 0.400 120.639 120.300 -0.101 0.000 2.241 276 Y HA -0.111 4.423 4.550 -0.027 0.000 0.286 276 Y C 2.141 178.055 175.900 0.024 0.000 1.166 276 Y CA 1.863 59.839 58.100 -0.207 0.000 1.203 276 Y CB -0.435 37.756 38.460 -0.449 0.000 0.977 276 Y HN 0.103 nan 8.280 nan 0.000 0.529 277 K N 0.345 120.197 120.400 -0.913 0.000 2.365 277 K HA -0.138 4.166 4.320 -0.027 0.000 0.199 277 K C 0.930 177.424 176.600 -0.177 0.000 1.045 277 K CA 1.134 57.083 56.287 -0.564 0.000 0.962 277 K CB -0.161 31.928 32.500 -0.685 0.000 0.759 277 K HN 0.350 nan 8.250 nan 0.000 0.469 278 D N 1.295 121.616 120.400 -0.132 0.000 2.265 278 D HA -0.147 4.477 4.640 -0.027 0.000 0.208 278 D C 0.844 177.156 176.300 0.020 0.000 0.977 278 D CA 1.044 55.018 54.000 -0.043 0.000 0.871 278 D CB 0.001 40.784 40.800 -0.028 0.000 0.925 278 D HN 0.245 nan 8.370 nan 0.000 0.485 279 D N -0.665 119.793 120.400 0.097 0.000 2.339 279 D HA 0.014 4.638 4.640 -0.027 0.000 0.217 279 D C 1.875 178.217 176.300 0.071 0.000 1.050 279 D CA 0.001 54.071 54.000 0.116 0.000 0.856 279 D CB 0.204 41.140 40.800 0.226 0.000 0.922 279 D HN 0.152 nan 8.370 nan 0.000 0.518 280 M N 0.353 119.992 119.600 0.064 0.000 2.175 280 M HA -0.094 4.370 4.480 -0.027 0.000 0.264 280 M C 2.290 178.589 176.300 -0.002 0.000 1.063 280 M CA 0.717 56.033 55.300 0.028 0.000 1.119 280 M CB -0.819 31.793 32.600 0.021 0.000 1.377 280 M HN -0.074 nan 8.290 nan 0.000 0.415 281 S N 0.329 116.028 115.700 -0.002 0.000 2.370 281 S HA -0.190 4.264 4.470 -0.027 0.000 0.226 281 S C 1.686 176.279 174.600 -0.010 0.000 1.033 281 S CA 1.734 59.929 58.200 -0.007 0.000 1.011 281 S CB 0.029 63.225 63.200 -0.006 0.000 0.852 281 S HN 0.442 nan 8.310 nan 0.000 0.457 282 E N 0.910 121.106 120.200 -0.007 0.000 2.072 282 E HA 0.063 4.396 4.350 -0.027 0.000 0.190 282 E C 1.916 178.506 176.600 -0.017 0.000 0.982 282 E CA 1.084 57.477 56.400 -0.011 0.000 0.803 282 E CB -0.302 29.395 29.700 -0.006 0.000 0.755 282 E HN 0.580 nan 8.360 nan 0.000 0.453 283 I N 1.150 121.710 120.570 -0.017 0.000 2.423 283 I HA -0.291 3.862 4.170 -0.027 0.000 0.254 283 I C 1.761 177.866 176.117 -0.021 0.000 1.151 283 I CA 1.155 62.446 61.300 -0.014 0.000 1.421 283 I CB -0.206 37.768 38.000 -0.044 0.000 1.079 283 I HN 0.137 nan 8.210 nan 0.000 0.431 284 Q N 0.619 120.395 119.800 -0.040 0.000 2.466 284 Q HA -0.080 4.244 4.340 -0.027 0.000 0.210 284 Q C 0.382 176.340 176.000 -0.069 0.000 0.961 284 Q CA -0.041 55.722 55.803 -0.067 0.000 0.953 284 Q CB -0.193 28.518 28.738 -0.045 0.000 1.011 284 Q HN 0.305 nan 8.270 nan 0.000 0.516 285 E N 2.842 123.011 120.200 -0.051 0.000 2.966 285 E HA -0.151 4.183 4.350 -0.027 0.000 0.254 285 E C -0.231 176.327 176.600 -0.071 0.000 0.923 285 E CA 0.418 56.784 56.400 -0.057 0.000 0.960 285 E CB 0.304 29.961 29.700 -0.072 0.000 0.901 285 E HN -0.101 nan 8.360 nan 0.000 0.525 286 K N 5.549 125.916 120.400 -0.055 0.000 2.484 286 K HA 0.037 4.341 4.320 -0.027 0.000 0.280 286 K C 0.105 176.680 176.600 -0.040 0.000 1.013 286 K CA -0.031 56.227 56.287 -0.049 0.000 1.029 286 K CB -0.054 32.446 32.500 -0.002 0.000 0.902 286 K HN 0.625 nan 8.250 nan 0.000 0.481 287 I N 0.296 120.838 120.570 -0.048 0.000 2.822 287 I HA 0.304 4.457 4.170 -0.027 0.000 0.312 287 I C 0.163 176.305 176.117 0.042 0.000 1.011 287 I CA -0.821 60.462 61.300 -0.029 0.000 1.105 287 I CB 1.455 39.430 38.000 -0.042 0.000 1.291 287 I HN 0.403 nan 8.210 nan 0.000 0.474 288 D N 1.573 121.998 120.400 0.043 0.000 2.324 288 D HA 0.179 4.802 4.640 -0.027 0.000 0.212 288 D C -0.164 176.341 176.300 0.341 0.000 0.984 288 D CA 1.300 55.417 54.000 0.195 0.000 0.885 288 D CB 0.483 41.438 40.800 0.259 0.000 0.996 288 D HN 0.546 nan 8.370 nan 0.000 0.505 289 F N -1.285 118.757 119.950 0.154 0.000 2.668 289 F HA 0.577 5.088 4.527 -0.026 0.000 0.309 289 F C -1.430 174.478 175.800 0.179 0.000 1.117 289 F CA -1.399 56.725 58.000 0.207 0.000 0.951 289 F CB 1.178 40.378 39.000 0.333 0.000 1.323 289 F HN -0.406 nan 8.300 nan 0.000 0.451 290 V N 2.153 122.290 119.914 0.371 0.000 2.370 290 V HA 0.704 4.808 4.120 -0.027 0.000 0.283 290 V C 0.390 176.716 176.094 0.386 0.000 1.023 290 V CA -0.412 62.037 62.300 0.249 0.000 0.857 290 V CB 1.245 33.221 31.823 0.256 0.000 0.985 290 V HN 1.127 nan 8.190 nan 0.000 0.443 291 G N 5.449 114.387 108.800 0.229 0.000 2.325 291 G HA2 0.622 4.566 3.960 -0.027 0.000 0.298 291 G HA3 0.622 4.566 3.960 -0.027 0.000 0.298 291 G C -0.820 174.165 174.900 0.141 0.000 1.134 291 G CA -0.434 44.808 45.100 0.237 0.000 0.876 291 G HN 0.600 nan 8.290 nan 0.000 0.452 292 L N 2.689 124.039 121.223 0.212 0.000 2.333 292 L HA 0.374 4.698 4.340 -0.027 0.000 0.280 292 L C -0.585 176.404 176.870 0.198 0.000 1.004 292 L CA -1.181 53.806 54.840 0.245 0.000 0.820 292 L CB 1.773 44.011 42.059 0.297 0.000 1.247 292 L HN 0.351 nan 8.230 nan 0.000 0.416 293 N N 2.209 121.015 118.700 0.177 0.000 2.473 293 N HA 0.466 5.189 4.740 -0.027 0.000 0.291 293 N C -1.350 174.260 175.510 0.167 0.000 1.083 293 N CA -0.243 52.868 53.050 0.102 0.000 0.951 293 N CB 1.692 40.232 38.487 0.088 0.000 1.164 293 N HN 0.449 nan 8.380 nan 0.000 0.480 294 Y N 1.149 121.350 120.300 -0.166 0.000 2.442 294 Y HA 0.324 4.857 4.550 -0.028 0.000 0.330 294 Y C -1.013 174.672 175.900 -0.358 0.000 1.100 294 Y CA -0.514 57.535 58.100 -0.086 0.000 1.034 294 Y CB 0.835 39.359 38.460 0.107 0.000 1.285 294 Y HN 0.570 nan 8.280 nan 0.000 0.440 295 Y N 1.896 121.712 120.300 -0.807 0.000 2.820 295 Y HA 0.320 4.854 4.550 -0.027 0.000 0.261 295 Y C 0.736 176.368 175.900 -0.448 0.000 1.123 295 Y CA 0.585 58.467 58.100 -0.362 0.000 1.217 295 Y CB 0.801 39.201 38.460 -0.100 0.000 1.432 295 Y HN 0.523 nan 8.280 nan 0.000 0.461 296 S N -0.460 114.887 115.700 -0.588 0.000 2.651 296 S HA 0.823 5.277 4.470 -0.027 0.000 0.279 296 S C -0.555 173.909 174.600 -0.226 0.000 1.148 296 S CA -0.226 57.832 58.200 -0.237 0.000 0.837 296 S CB 1.676 64.734 63.200 -0.238 0.000 1.138 296 S HN 0.345 nan 8.310 nan 0.000 0.478 297 G N 0.354 109.040 108.800 -0.190 0.000 2.481 297 G HA2 0.713 4.657 3.960 -0.027 0.000 0.315 297 G HA3 0.713 4.657 3.960 -0.027 0.000 0.315 297 G C -1.545 173.050 174.900 -0.509 0.000 1.231 297 G CA -0.574 44.425 45.100 -0.169 0.000 0.968 297 G HN 0.741 nan 8.290 nan 0.000 0.482 298 H N 0.296 119.279 119.070 -0.144 0.000 2.865 298 H HA 0.341 4.881 4.556 -0.027 0.000 0.362 298 H C -1.270 174.086 175.328 0.047 0.000 1.114 298 H CA -0.539 55.534 56.048 0.043 0.000 1.208 298 H CB 2.674 32.586 29.762 0.249 0.000 1.727 298 H HN 0.399 nan 8.280 nan 0.000 0.534 299 L N 3.964 125.314 121.223 0.212 0.000 2.275 299 L HA 0.422 4.746 4.340 -0.027 0.000 0.288 299 L C -0.331 176.632 176.870 0.154 0.000 1.046 299 L CA -0.492 54.419 54.840 0.118 0.000 0.805 299 L CB 0.861 42.969 42.059 0.081 0.000 1.193 299 L HN 0.476 nan 8.230 nan 0.000 0.426 300 V N 0.772 120.719 119.914 0.056 0.000 3.074 300 V HA 1.059 5.163 4.120 -0.027 0.000 0.314 300 V C -0.484 175.593 176.094 -0.029 0.000 1.117 300 V CA -0.320 61.950 62.300 -0.049 0.000 1.014 300 V CB 1.120 32.819 31.823 -0.206 0.000 1.057 300 V HN 0.911 nan 8.190 nan 0.000 0.438 301 K N 1.233 121.604 120.400 -0.047 0.000 2.536 301 K HA 0.768 5.072 4.320 -0.027 0.000 0.269 301 K C -1.106 175.504 176.600 0.017 0.000 0.965 301 K CA -0.404 55.889 56.287 0.010 0.000 0.860 301 K CB 1.687 34.202 32.500 0.025 0.000 1.423 301 K HN 1.394 nan 8.250 nan 0.000 0.438 302 F N 2.000 121.908 119.950 -0.069 0.000 2.496 302 F HA 0.490 5.000 4.527 -0.027 0.000 0.344 302 F C 0.162 175.923 175.800 -0.065 0.000 1.155 302 F CA 0.677 58.629 58.000 -0.079 0.000 1.302 302 F CB 1.031 39.991 39.000 -0.066 0.000 1.159 302 F HN 0.639 nan 8.300 nan 0.000 0.595 303 D N 6.556 126.286 120.400 -1.117 0.000 2.266 303 D HA 0.152 4.776 4.640 -0.027 0.000 0.218 303 D C -2.330 173.432 176.300 -0.897 0.000 1.311 303 D CA -1.221 52.322 54.000 -0.762 0.000 0.918 303 D CB 1.301 41.892 40.800 -0.348 0.000 1.530 303 D HN 0.201 nan 8.370 nan 0.000 0.514 304 P HA -0.009 nan 4.420 nan 0.000 0.228 304 P C 0.425 177.572 177.300 -0.255 0.000 1.151 304 P CA 0.611 63.405 63.100 -0.511 0.000 0.770 304 P CB 0.591 32.170 31.700 -0.202 0.000 0.786 305 D N -0.558 119.705 120.400 -0.228 0.000 2.350 305 D HA 0.146 4.770 4.640 -0.027 0.000 0.213 305 D C 1.034 177.264 176.300 -0.117 0.000 1.031 305 D CA 0.213 54.136 54.000 -0.129 0.000 0.861 305 D CB 0.301 41.045 40.800 -0.092 0.000 0.926 305 D HN 0.140 nan 8.370 nan 0.000 0.520 306 A N 1.713 124.431 122.820 -0.171 0.000 2.279 306 A HA 0.582 4.885 4.320 -0.027 0.000 0.303 306 A C -2.453 175.054 177.584 -0.129 0.000 1.108 306 A CA -1.129 50.831 52.037 -0.130 0.000 0.830 306 A CB 0.800 19.711 19.000 -0.149 0.000 1.106 306 A HN -0.130 nan 8.150 nan 0.000 0.493 307 P HA 0.446 nan 4.420 nan 0.000 0.296 307 P C -0.784 176.395 177.300 -0.201 0.000 1.301 307 P CA -0.328 62.714 63.100 -0.097 0.000 0.862 307 P CB 1.752 33.493 31.700 0.068 0.000 1.046 308 A N 3.266 125.779 122.820 -0.511 0.000 3.126 308 A HA 0.244 4.547 4.320 -0.027 0.000 0.268 308 A C 0.547 177.760 177.584 -0.618 0.000 1.605 308 A CA -0.425 51.133 52.037 -0.798 0.000 1.305 308 A CB -1.129 16.685 19.000 -1.977 0.000 1.160 308 A HN 0.592 nan 8.150 nan 0.000 0.609 309 K N -1.474 118.703 120.400 -0.373 0.000 3.230 309 K HA -0.133 4.170 4.320 -0.027 0.000 0.285 309 K C -0.525 175.842 176.600 -0.388 0.000 1.196 309 K CA 0.975 57.032 56.287 -0.383 0.000 0.838 309 K CB -1.937 30.414 32.500 -0.249 0.000 1.262 309 K HN 0.419 nan 8.250 nan 0.000 0.492 310 V N 0.055 119.780 119.914 -0.315 0.000 2.656 310 V HA 0.571 4.674 4.120 -0.027 0.000 0.307 310 V C -0.347 175.624 176.094 -0.206 0.000 1.051 310 V CA -0.726 61.432 62.300 -0.236 0.000 0.893 310 V CB 2.009 33.715 31.823 -0.195 0.000 0.999 310 V HN 0.158 nan 8.190 nan 0.000 0.426 311 S N 2.693 118.277 115.700 -0.192 0.000 2.541 311 S HA 0.785 5.239 4.470 -0.027 0.000 0.280 311 S C -0.980 173.549 174.600 -0.117 0.000 1.112 311 S CA -0.433 57.706 58.200 -0.102 0.000 0.925 311 S CB 0.937 64.108 63.200 -0.049 0.000 1.067 311 S HN 0.359 nan 8.310 nan 0.000 0.479 312 F N 2.271 122.248 119.950 0.045 0.000 2.406 312 F HA 0.526 5.036 4.527 -0.027 0.000 0.327 312 F C 0.698 176.538 175.800 0.068 0.000 1.153 312 F CA -0.048 58.002 58.000 0.083 0.000 1.218 312 F CB 1.053 40.118 39.000 0.108 0.000 1.215 312 F HN 0.340 nan 8.300 nan 0.000 0.570 313 V N 0.173 120.249 119.914 0.270 0.000 2.841 313 V HA 0.525 4.628 4.120 -0.027 0.000 0.310 313 V C -0.933 175.266 176.094 0.175 0.000 1.090 313 V CA -0.935 61.470 62.300 0.175 0.000 0.930 313 V CB 1.791 33.678 31.823 0.106 0.000 1.014 313 V HN 0.846 nan 8.190 nan 0.000 0.425 314 E N 5.007 125.286 120.200 0.132 0.000 2.343 314 E HA 0.610 4.944 4.350 -0.027 0.000 0.269 314 E C -0.685 175.969 176.600 0.091 0.000 1.047 314 E CA -0.837 55.631 56.400 0.114 0.000 0.874 314 E CB 1.330 31.086 29.700 0.093 0.000 1.033 314 E HN 0.736 nan 8.360 nan 0.000 0.409 315 R N 1.217 121.767 120.500 0.084 0.000 2.807 315 R HA 0.177 4.501 4.340 -0.027 0.000 0.276 315 R C -1.203 175.137 176.300 0.066 0.000 0.979 315 R CA -0.940 55.202 56.100 0.070 0.000 0.928 315 R CB 1.488 31.828 30.300 0.066 0.000 1.191 315 R HN 0.623 nan 8.270 nan 0.000 0.471 316 D N 2.135 122.570 120.400 0.059 0.000 2.551 316 D HA 0.210 4.834 4.640 -0.027 0.000 0.223 316 D C -1.090 175.248 176.300 0.063 0.000 1.144 316 D CA 0.075 54.110 54.000 0.057 0.000 1.025 316 D CB 0.057 40.887 40.800 0.049 0.000 1.085 316 D HN 0.079 nan 8.370 nan 0.000 0.506 317 L N 3.120 124.387 121.223 0.073 0.000 2.350 317 L HA 0.525 4.849 4.340 -0.027 0.000 0.260 317 L C -2.127 174.804 176.870 0.102 0.000 1.015 317 L CA -2.184 52.707 54.840 0.085 0.000 0.821 317 L CB 1.722 43.834 42.059 0.089 0.000 1.370 317 L HN 0.154 nan 8.230 nan 0.000 0.416 318 P HA 0.170 nan 4.420 nan 0.000 0.263 318 P C -1.282 176.132 177.300 0.190 0.000 1.195 318 P CA 0.060 63.249 63.100 0.148 0.000 0.762 318 P CB 0.217 32.013 31.700 0.159 0.000 0.799 319 K N 1.055 121.565 120.400 0.184 0.000 2.385 319 K HA 0.501 4.805 4.320 -0.027 0.000 0.248 319 K C 0.462 177.153 176.600 0.153 0.000 0.955 319 K CA -0.795 55.591 56.287 0.165 0.000 0.816 319 K CB 1.802 34.366 32.500 0.107 0.000 1.250 319 K HN 0.415 nan 8.250 nan 0.000 0.434 320 T N -1.984 112.569 114.554 -0.003 0.000 2.788 320 T HA 0.259 4.592 4.350 -0.027 0.000 0.280 320 T C 1.345 175.867 174.700 -0.297 0.000 0.984 320 T CA -0.220 61.675 62.100 -0.342 0.000 0.972 320 T CB 1.170 69.617 68.868 -0.702 0.000 1.039 320 T HN 0.575 nan 8.240 nan 0.000 0.530 321 A N 0.587 123.162 122.820 -0.410 0.000 2.076 321 A HA -0.022 4.281 4.320 -0.027 0.000 0.220 321 A C 2.244 179.608 177.584 -0.367 0.000 1.160 321 A CA 1.194 53.055 52.037 -0.293 0.000 0.653 321 A CB -0.921 17.918 19.000 -0.269 0.000 0.801 321 A HN 0.790 nan 8.150 nan 0.000 0.455 322 M N -1.742 117.496 119.600 -0.603 0.000 2.562 322 M HA 0.091 4.555 4.480 -0.027 0.000 0.257 322 M C 1.623 177.596 176.300 -0.545 0.000 1.099 322 M CA 1.083 55.901 55.300 -0.803 0.000 1.099 322 M CB -1.144 30.373 32.600 -1.804 0.000 1.427 322 M HN 0.809 nan 8.290 nan 0.000 0.489 323 G N -0.391 108.241 108.800 -0.280 0.000 2.157 323 G HA2 -0.187 3.757 3.960 -0.027 0.000 0.248 323 G HA3 -0.187 3.757 3.960 -0.027 0.000 0.248 323 G C -0.548 174.456 174.900 0.174 0.000 0.979 323 G CA -0.280 44.804 45.100 -0.028 0.000 0.650 323 G HN 0.398 nan 8.290 nan 0.000 0.529 324 W N 1.685 122.968 121.300 -0.027 0.000 2.316 324 W HA 0.631 5.274 4.660 -0.028 0.000 0.311 324 W C 0.535 177.061 176.519 0.012 0.000 1.217 324 W CA -1.636 55.694 57.345 -0.025 0.000 1.199 324 W CB 0.241 29.697 29.460 -0.007 0.000 1.202 324 W HN 0.221 nan 8.180 nan 0.000 0.528 325 E N 1.575 121.892 120.200 0.196 0.000 2.338 325 E HA 0.202 4.535 4.350 -0.027 0.000 0.272 325 E C -0.173 176.574 176.600 0.246 0.000 1.029 325 E CA -0.406 56.094 56.400 0.166 0.000 0.872 325 E CB 1.043 30.784 29.700 0.069 0.000 1.015 325 E HN 0.065 nan 8.360 nan 0.000 0.417 326 I N 3.407 124.158 120.570 0.301 0.000 2.294 326 I HA 0.062 4.216 4.170 -0.027 0.000 0.295 326 I C -0.015 176.248 176.117 0.243 0.000 1.098 326 I CA -0.460 61.064 61.300 0.373 0.000 1.277 326 I CB -0.160 38.096 38.000 0.427 0.000 1.434 326 I HN 0.346 nan 8.210 nan 0.000 0.498 327 V N 8.129 128.208 119.914 0.275 0.000 2.313 327 V HA 0.257 4.361 4.120 -0.027 0.000 0.262 327 V C -1.680 174.536 176.094 0.203 0.000 1.011 327 V CA -0.999 61.435 62.300 0.225 0.000 0.858 327 V CB 1.027 33.016 31.823 0.276 0.000 1.104 327 V HN 0.580 nan 8.190 nan 0.000 0.456 328 P HA -0.136 nan 4.420 nan 0.000 0.225 328 P C 1.488 178.660 177.300 -0.212 0.000 1.148 328 P CA 0.879 63.651 63.100 -0.547 0.000 0.779 328 P CB 0.303 31.561 31.700 -0.735 0.000 0.780 329 E N -0.418 119.736 120.200 -0.076 0.000 2.427 329 E HA -0.025 4.309 4.350 -0.027 0.000 0.196 329 E C 1.962 178.471 176.600 -0.152 0.000 1.028 329 E CA 1.085 57.456 56.400 -0.048 0.000 0.864 329 E CB -1.358 28.331 29.700 -0.019 0.000 0.813 329 E HN 0.184 nan 8.360 nan 0.000 0.514 330 G N 2.001 110.675 108.800 -0.209 0.000 2.432 330 G HA2 -0.222 3.721 3.960 -0.027 0.000 0.219 330 G HA3 -0.222 3.721 3.960 -0.027 0.000 0.219 330 G C 1.586 176.135 174.900 -0.586 0.000 1.135 330 G CA 0.610 45.461 45.100 -0.416 0.000 0.767 330 G HN 0.335 nan 8.290 nan 0.000 0.550 331 I N -0.778 119.385 120.570 -0.678 0.000 2.614 331 I HA -0.054 4.099 4.170 -0.027 0.000 0.258 331 I C 2.307 178.392 176.117 -0.053 0.000 1.189 331 I CA 0.795 61.836 61.300 -0.432 0.000 1.462 331 I CB 0.040 38.019 38.000 -0.035 0.000 1.092 331 I HN 0.356 nan 8.210 nan 0.000 0.442 332 Y N -0.171 120.057 120.300 -0.120 0.000 2.176 332 Y HA -0.263 4.271 4.550 -0.026 0.000 0.291 332 Y C 2.171 178.042 175.900 -0.049 0.000 1.122 332 Y CA 1.480 59.547 58.100 -0.054 0.000 1.128 332 Y CB -0.926 37.506 38.460 -0.048 0.000 1.005 332 Y HN 0.299 nan 8.280 nan 0.000 0.509 333 W N 0.801 121.843 121.300 -0.430 0.000 2.318 333 W HA -0.282 4.361 4.660 -0.028 0.000 0.313 333 W C 2.128 178.480 176.519 -0.278 0.000 1.221 333 W CA 2.553 59.604 57.345 -0.490 0.000 1.266 333 W CB -0.514 28.570 29.460 -0.625 0.000 1.150 333 W HN 0.244 nan 8.180 nan 0.000 0.496 334 I N 0.227 120.859 120.570 0.103 0.000 2.353 334 I HA -0.222 3.932 4.170 -0.027 0.000 0.248 334 I C 2.254 178.376 176.117 0.007 0.000 1.119 334 I CA 1.549 62.960 61.300 0.185 0.000 1.417 334 I CB -0.506 37.740 38.000 0.411 0.000 1.078 334 I HN 0.012 nan 8.210 nan 0.000 0.421 335 L N 0.357 121.536 121.223 -0.074 0.000 2.109 335 L HA -0.191 4.133 4.340 -0.027 0.000 0.207 335 L C 2.548 179.289 176.870 -0.215 0.000 1.086 335 L CA 1.473 56.259 54.840 -0.090 0.000 0.760 335 L CB -0.713 41.331 42.059 -0.025 0.000 0.910 335 L HN 0.268 nan 8.230 nan 0.000 0.437 336 K N 0.832 120.997 120.400 -0.392 0.000 2.001 336 K HA -0.255 4.049 4.320 -0.027 0.000 0.208 336 K C 2.200 178.540 176.600 -0.433 0.000 1.048 336 K CA 1.626 57.631 56.287 -0.470 0.000 0.932 336 K CB -0.061 31.992 32.500 -0.745 0.000 0.715 336 K HN -0.060 nan 8.250 nan 0.000 0.437 337 K N 0.794 120.840 120.400 -0.589 0.000 2.103 337 K HA -0.107 4.197 4.320 -0.027 0.000 0.207 337 K C 1.935 178.432 176.600 -0.172 0.000 1.048 337 K CA 1.226 57.206 56.287 -0.513 0.000 0.930 337 K CB -0.332 31.598 32.500 -0.950 0.000 0.716 337 K HN 0.136 nan 8.250 nan 0.000 0.444 338 V N 0.392 120.208 119.914 -0.163 0.000 2.548 338 V HA -0.189 3.915 4.120 -0.027 0.000 0.249 338 V C 2.102 178.067 176.094 -0.215 0.000 1.055 338 V CA 1.935 64.046 62.300 -0.315 0.000 1.065 338 V CB -0.201 31.257 31.823 -0.607 0.000 0.681 338 V HN 0.354 nan 8.190 nan 0.000 0.462 339 K N 0.529 120.814 120.400 -0.192 0.000 2.026 339 K HA -0.196 4.108 4.320 -0.027 0.000 0.208 339 K C 1.972 178.465 176.600 -0.178 0.000 1.048 339 K CA 2.228 58.417 56.287 -0.164 0.000 0.929 339 K CB -0.369 32.041 32.500 -0.150 0.000 0.713 339 K HN 0.581 nan 8.250 nan 0.000 0.439 340 E N 0.058 120.137 120.200 -0.201 0.000 2.051 340 E HA -0.175 4.159 4.350 -0.027 0.000 0.192 340 E C 1.996 178.457 176.600 -0.232 0.000 0.991 340 E CA 1.712 57.993 56.400 -0.198 0.000 0.799 340 E CB 0.020 29.593 29.700 -0.212 0.000 0.748 340 E HN 0.420 nan 8.360 nan 0.000 0.449 341 E N -1.001 119.026 120.200 -0.289 0.000 2.076 341 E HA -0.101 4.232 4.350 -0.027 0.000 0.190 341 E C 1.070 177.182 176.600 -0.812 0.000 0.979 341 E CA 0.873 56.953 56.400 -0.534 0.000 0.807 341 E CB 0.235 29.618 29.700 -0.528 0.000 0.761 341 E HN 0.313 nan 8.360 nan 0.000 0.454 342 Y N -1.043 119.145 120.300 -0.186 0.000 2.432 342 Y HA 0.225 4.758 4.550 -0.028 0.000 0.252 342 Y C 0.267 175.866 175.900 -0.502 0.000 1.097 342 Y CA -0.491 57.377 58.100 -0.388 0.000 1.250 342 Y CB 0.418 38.595 38.460 -0.472 0.000 1.245 342 Y HN -0.132 nan 8.280 nan 0.000 0.522 343 N N 1.324 119.893 118.700 -0.218 0.000 2.705 343 N HA -0.129 4.595 4.740 -0.027 0.000 0.255 343 N C -2.838 172.566 175.510 -0.176 0.000 1.008 343 N CA 0.181 53.126 53.050 -0.175 0.000 0.742 343 N CB -0.419 37.985 38.487 -0.138 0.000 0.906 343 N HN 0.169 nan 8.380 nan 0.000 0.541 344 P HA 0.100 nan 4.420 nan 0.000 0.269 344 P C -1.802 175.534 177.300 0.060 0.000 1.215 344 P CA -0.968 62.135 63.100 0.005 0.000 0.780 344 P CB 0.540 32.296 31.700 0.094 0.000 0.898 345 P HA -0.006 nan 4.420 nan 0.000 0.218 345 P C 0.100 177.460 177.300 0.100 0.000 1.152 345 P CA 1.364 64.526 63.100 0.103 0.000 0.826 345 P CB 0.563 32.342 31.700 0.132 0.000 0.790 346 E N -0.793 119.504 120.200 0.162 0.000 2.288 346 E HA 0.510 4.844 4.350 -0.027 0.000 0.268 346 E C -1.062 175.652 176.600 0.189 0.000 0.885 346 E CA -1.004 55.476 56.400 0.132 0.000 0.767 346 E CB 2.887 32.699 29.700 0.187 0.000 1.220 346 E HN -0.269 nan 8.360 nan 0.000 0.427 347 V N 1.891 121.841 119.914 0.060 0.000 2.914 347 V HA 0.503 4.607 4.120 -0.027 0.000 0.314 347 V C -1.334 174.752 176.094 -0.013 0.000 1.084 347 V CA -0.845 61.538 62.300 0.138 0.000 0.963 347 V CB 1.313 33.187 31.823 0.085 0.000 1.025 347 V HN 0.591 nan 8.190 nan 0.000 0.432 348 Y N 1.514 121.903 120.300 0.148 0.000 2.524 348 Y HA 0.559 5.092 4.550 -0.028 0.000 0.347 348 Y C -0.200 175.784 175.900 0.140 0.000 1.005 348 Y CA -1.011 57.140 58.100 0.085 0.000 1.025 348 Y CB 1.872 40.333 38.460 0.001 0.000 1.275 348 Y HN 0.335 nan 8.280 nan 0.000 0.460 349 I N 2.970 123.731 120.570 0.317 0.000 2.322 349 I HA 0.084 4.238 4.170 -0.027 0.000 0.292 349 I C 0.933 177.170 176.117 0.199 0.000 1.060 349 I CA 0.139 61.588 61.300 0.249 0.000 1.309 349 I CB 0.699 38.872 38.000 0.288 0.000 1.415 349 I HN 0.834 nan 8.210 nan 0.000 0.492 350 T N 2.218 116.844 114.554 0.121 0.000 3.065 350 T HA 0.247 4.581 4.350 -0.027 0.000 0.252 350 T C 0.545 175.253 174.700 0.014 0.000 1.099 350 T CA 0.081 62.169 62.100 -0.020 0.000 1.063 350 T CB 0.416 69.225 68.868 -0.099 0.000 0.948 350 T HN 0.564 nan 8.240 nan 0.000 0.506 351 E N 0.839 121.059 120.200 0.033 0.000 2.354 351 E HA 0.442 4.775 4.350 -0.027 0.000 0.283 351 E C -1.497 175.029 176.600 -0.122 0.000 0.938 351 E CA -0.713 55.726 56.400 0.066 0.000 0.777 351 E CB 1.972 31.727 29.700 0.093 0.000 1.222 351 E HN 0.242 nan 8.360 nan 0.000 0.423 352 N N 1.777 120.428 118.700 -0.082 0.000 2.431 352 N HA 0.611 5.335 4.740 -0.027 0.000 0.275 352 N C -1.214 174.427 175.510 0.219 0.000 1.091 352 N CA -0.241 52.736 53.050 -0.122 0.000 0.922 352 N CB 2.187 40.699 38.487 0.041 0.000 1.666 352 N HN 0.646 nan 8.380 nan 0.000 0.484 353 G N 0.660 109.672 108.800 0.354 0.000 2.320 353 G HA2 0.667 4.611 3.960 -0.027 0.000 0.296 353 G HA3 0.667 4.611 3.960 -0.027 0.000 0.296 353 G C -2.141 172.774 174.900 0.026 0.000 1.306 353 G CA -0.022 45.331 45.100 0.421 0.000 0.836 353 G HN 0.762 nan 8.290 nan 0.000 0.517 354 A N -1.420 121.260 122.820 -0.233 0.000 2.572 354 A HA 1.025 5.329 4.320 -0.027 0.000 0.295 354 A C -0.367 176.579 177.584 -1.062 0.000 1.072 354 A CA 0.272 51.823 52.037 -0.810 0.000 0.691 354 A CB 1.410 19.650 19.000 -1.267 0.000 1.291 354 A HN 2.465 nan 8.150 nan 0.000 0.404 355 A N 0.789 122.667 122.820 -1.571 0.000 2.318 355 A HA 0.892 5.195 4.320 -0.027 0.000 0.324 355 A C -1.113 175.803 177.584 -1.113 0.000 1.170 355 A CA -0.246 51.011 52.037 -1.301 0.000 0.810 355 A CB 0.170 18.296 19.000 -1.456 0.000 1.198 355 A HN 0.860 nan 8.150 nan 0.000 0.484 356 F N -0.225 119.552 119.950 -0.287 0.000 2.629 356 F HA 0.320 4.831 4.527 -0.027 0.000 0.316 356 F C 0.013 175.754 175.800 -0.099 0.000 1.081 356 F CA -0.899 57.004 58.000 -0.163 0.000 0.954 356 F CB 1.565 40.502 39.000 -0.105 0.000 1.337 356 F HN 0.510 nan 8.300 nan 0.000 0.474 357 D N 1.966 122.464 120.400 0.162 0.000 2.736 357 D HA 0.007 4.631 4.640 -0.027 0.000 0.228 357 D C -0.403 175.963 176.300 0.111 0.000 1.077 357 D CA 0.402 54.462 54.000 0.100 0.000 1.096 357 D CB -0.507 40.337 40.800 0.073 0.000 1.138 357 D HN 0.352 nan 8.370 nan 0.000 0.461 358 D N 0.454 120.940 120.400 0.143 0.000 2.406 358 D HA 0.059 4.682 4.640 -0.027 0.000 0.234 358 D C 0.625 177.000 176.300 0.126 0.000 1.196 358 D CA 0.381 54.474 54.000 0.154 0.000 0.881 358 D CB 1.427 42.385 40.800 0.265 0.000 1.205 358 D HN 0.047 nan 8.370 nan 0.000 0.453 359 V N -2.984 116.931 119.914 0.000 0.000 2.697 359 V HA 0.511 4.615 4.120 -0.027 0.000 0.300 359 V C -0.038 175.908 176.094 -0.247 0.000 1.115 359 V CA -1.275 60.972 62.300 -0.088 0.000 0.912 359 V CB 0.842 32.643 31.823 -0.036 0.000 1.024 359 V HN 0.407 nan 8.190 nan 0.000 0.431 360 V N 2.970 122.656 119.914 -0.379 0.000 2.381 360 V HA 0.623 4.726 4.120 -0.027 0.000 0.257 360 V C 1.000 176.961 176.094 -0.222 0.000 1.057 360 V CA 0.706 62.773 62.300 -0.388 0.000 1.013 360 V CB 0.158 nan 31.823 nan 0.000 1.069 360 V HN 1.261 nan 8.190 nan 0.000 0.484 361 S N 3.128 118.702 115.700 -0.209 0.000 2.608 361 S HA 0.416 4.870 4.470 -0.027 0.000 0.261 361 S C 1.475 176.025 174.600 -0.084 0.000 1.314 361 S CA 0.531 58.665 58.200 -0.110 0.000 0.992 361 S CB 0.882 64.047 63.200 -0.058 0.000 0.935 361 S HN 1.602 nan 8.310 nan 0.000 0.564 362 E N 0.603 120.782 120.200 -0.035 0.000 2.208 362 E HA -0.272 4.061 4.350 -0.027 0.000 0.202 362 E C 1.397 177.981 176.600 -0.026 0.000 1.014 362 E CA 2.045 58.430 56.400 -0.026 0.000 0.819 362 E CB -1.543 nan 29.700 nan 0.000 0.735 362 E HN 0.820 nan 8.360 nan 0.000 0.469 363 D N -0.657 119.736 120.400 -0.013 0.000 2.239 363 D HA -0.111 4.513 4.640 -0.027 0.000 0.202 363 D C 1.719 177.991 176.300 -0.047 0.000 0.993 363 D CA 1.850 55.844 54.000 -0.010 0.000 0.874 363 D CB -0.300 40.517 40.800 0.029 0.000 0.922 363 D HN 0.820 nan 8.370 nan 0.000 0.464 364 G N 0.822 109.571 108.800 -0.084 0.000 2.162 364 G HA2 -0.315 3.628 3.960 -0.027 0.000 0.260 364 G HA3 -0.315 3.628 3.960 -0.027 0.000 0.260 364 G C 0.405 175.231 174.900 -0.122 0.000 0.976 364 G CA 0.256 45.299 45.100 -0.095 0.000 0.655 364 G HN 0.308 nan 8.290 nan 0.000 0.533 365 R N -1.104 119.292 120.500 -0.173 0.000 2.828 365 R HA 0.691 5.014 4.340 -0.027 0.000 0.264 365 R C -0.615 175.441 176.300 -0.407 0.000 1.022 365 R CA -0.763 55.203 56.100 -0.224 0.000 1.021 365 R CB 2.116 32.303 30.300 -0.188 0.000 1.163 365 R HN 0.076 nan 8.270 nan 0.000 0.494 366 V N 2.575 122.280 119.914 -0.349 0.000 2.409 366 V HA 0.227 4.330 4.120 -0.027 0.000 0.291 366 V C -0.529 175.405 176.094 -0.267 0.000 1.020 366 V CA -0.762 61.340 62.300 -0.329 0.000 0.848 366 V CB 1.432 33.141 31.823 -0.189 0.000 0.990 366 V HN 0.667 nan 8.190 nan 0.000 0.430 367 H N 3.906 122.965 119.070 -0.018 0.000 2.638 367 H HA 0.241 4.780 4.556 -0.028 0.000 0.242 367 H C -0.296 175.012 175.328 -0.034 0.000 1.610 367 H CA -0.802 55.238 56.048 -0.013 0.000 1.275 367 H CB 0.220 29.967 29.762 -0.025 0.000 1.583 367 H HN 0.759 nan 8.280 nan 0.000 0.556 368 D N 1.181 121.619 120.400 0.063 0.000 2.741 368 D HA -0.022 4.602 4.640 -0.027 0.000 0.233 368 D C 1.235 177.500 176.300 -0.058 0.000 1.160 368 D CA -0.513 53.483 54.000 -0.007 0.000 1.003 368 D CB 0.773 41.594 40.800 0.034 0.000 1.064 368 D HN 0.165 nan 8.370 nan 0.000 0.503 369 Q N 1.943 121.692 119.800 -0.085 0.000 2.124 369 Q HA -0.219 4.104 4.340 -0.027 0.000 0.202 369 Q C 1.309 177.186 176.000 -0.204 0.000 0.977 369 Q CA 1.811 57.535 55.803 -0.132 0.000 0.850 369 Q CB -0.183 28.490 28.738 -0.109 0.000 0.901 369 Q HN 0.504 nan 8.270 nan 0.000 0.429 370 N N -0.137 118.369 118.700 -0.324 0.000 2.104 370 N HA -0.235 4.489 4.740 -0.027 0.000 0.190 370 N C 1.636 176.936 175.510 -0.350 0.000 1.024 370 N CA 1.806 54.524 53.050 -0.554 0.000 0.853 370 N CB -0.626 37.129 38.487 -1.219 0.000 1.008 370 N HN 0.268 nan 8.380 nan 0.000 0.424 371 R N 0.437 120.832 120.500 -0.174 0.000 2.062 371 R HA 0.114 4.438 4.340 -0.027 0.000 0.231 371 R C 2.207 178.552 176.300 0.075 0.000 1.136 371 R CA 1.106 57.329 56.100 0.205 0.000 0.948 371 R CB -0.327 30.105 30.300 0.219 0.000 0.845 371 R HN 0.232 nan 8.270 nan 0.000 0.430 372 I N 1.254 121.734 120.570 -0.151 0.000 2.145 372 I HA -0.364 3.790 4.170 -0.027 0.000 0.244 372 I C 1.749 177.577 176.117 -0.480 0.000 1.075 372 I CA 1.685 62.652 61.300 -0.555 0.000 1.332 372 I CB -0.463 37.146 38.000 -0.652 0.000 1.033 372 I HN 0.251 nan 8.210 nan 0.000 0.410 373 D N 0.014 120.286 120.400 -0.213 0.000 2.088 373 D HA -0.251 4.373 4.640 -0.027 0.000 0.191 373 D C 1.916 178.272 176.300 0.093 0.000 0.992 373 D CA 1.531 55.483 54.000 -0.080 0.000 0.831 373 D CB -0.707 40.070 40.800 -0.039 0.000 0.973 373 D HN 0.335 nan 8.370 nan 0.000 0.447 374 Y N 1.065 121.443 120.300 0.131 0.000 1.997 374 Y HA -0.327 4.206 4.550 -0.028 0.000 0.265 374 Y C 2.076 178.236 175.900 0.433 0.000 1.193 374 Y CA 1.576 59.877 58.100 0.336 0.000 1.106 374 Y CB -0.625 38.089 38.460 0.424 0.000 0.940 374 Y HN -0.062 nan 8.280 nan 0.000 0.494 375 L N 0.765 122.342 121.223 0.589 0.000 1.944 375 L HA -0.276 4.048 4.340 -0.027 0.000 0.218 375 L C 2.825 179.968 176.870 0.456 0.000 1.075 375 L CA 2.984 58.169 54.840 0.574 0.000 0.767 375 L CB -2.077 40.302 42.059 0.533 0.000 0.890 375 L HN 0.399 nan 8.230 nan 0.000 0.434 376 K N -0.483 120.090 120.400 0.287 0.000 2.090 376 K HA -0.298 4.006 4.320 -0.027 0.000 0.218 376 K C 2.189 178.935 176.600 0.243 0.000 1.055 376 K CA 2.776 59.267 56.287 0.340 0.000 0.941 376 K CB -1.836 nan 32.500 nan 0.000 0.722 376 K HN 0.556 nan 8.250 nan 0.000 0.458 377 A N 0.422 123.323 122.820 0.135 0.000 1.908 377 A HA -0.143 4.161 4.320 -0.027 0.000 0.218 377 A C 2.294 179.878 177.584 -0.000 0.000 1.181 377 A CA 2.215 54.265 52.037 0.021 0.000 0.627 377 A CB -0.607 18.342 19.000 -0.084 0.000 0.818 377 A HN 0.837 nan 8.150 nan 0.000 0.445 378 H N -1.170 117.975 119.070 0.125 0.000 2.363 378 H HA -0.040 4.500 4.556 -0.028 0.000 0.301 378 H C 2.164 177.663 175.328 0.285 0.000 1.074 378 H CA 1.739 57.910 56.048 0.206 0.000 1.354 378 H CB -0.234 29.686 29.762 0.263 0.000 1.397 378 H HN 0.328 nan 8.280 nan 0.000 0.516 379 I N 0.057 120.862 120.570 0.393 0.000 2.286 379 I HA -0.151 4.002 4.170 -0.027 0.000 0.248 379 I C 2.748 179.117 176.117 0.421 0.000 1.115 379 I CA 1.284 62.755 61.300 0.285 0.000 1.392 379 I CB -1.460 36.676 38.000 0.227 0.000 1.065 379 I HN 0.636 nan 8.210 nan 0.000 0.418 380 G N -0.934 108.050 108.800 0.307 0.000 2.403 380 G HA2 -0.194 3.750 3.960 -0.027 0.000 0.216 380 G HA3 -0.194 3.750 3.960 -0.027 0.000 0.216 380 G C 1.526 176.588 174.900 0.270 0.000 1.154 380 G CA 0.243 45.483 45.100 0.234 0.000 0.784 380 G HN 0.503 nan 8.290 nan 0.000 0.538 381 Q N 0.287 120.216 119.800 0.216 0.000 2.172 381 Q HA 0.049 4.373 4.340 -0.027 0.000 0.200 381 Q C 2.938 179.093 176.000 0.258 0.000 0.964 381 Q CA 1.095 57.006 55.803 0.181 0.000 0.855 381 Q CB -0.228 28.574 28.738 0.107 0.000 0.918 381 Q HN 0.475 nan 8.270 nan 0.000 0.444 382 A N 0.144 123.165 122.820 0.334 0.000 1.930 382 A HA -0.174 4.129 4.320 -0.027 0.000 0.217 382 A C 1.791 179.532 177.584 0.261 0.000 1.175 382 A CA 1.017 53.272 52.037 0.364 0.000 0.627 382 A CB -0.970 18.333 19.000 0.505 0.000 0.815 382 A HN 0.554 nan 8.150 nan 0.000 0.443 383 W N 1.049 122.338 121.300 -0.018 0.000 2.335 383 W HA -0.233 4.420 4.660 -0.012 0.000 0.311 383 W C 2.225 178.582 176.519 -0.270 0.000 1.213 383 W CA 2.360 59.381 57.345 -0.539 0.000 1.274 383 W CB -0.041 29.006 29.460 -0.687 0.000 1.148 383 W HN 0.296 nan 8.180 nan 0.000 0.498 384 K N 0.256 120.705 120.400 0.082 0.000 2.063 384 K HA -0.209 4.095 4.320 -0.027 0.000 0.208 384 K C 2.165 178.723 176.600 -0.070 0.000 1.048 384 K CA 1.858 58.108 56.287 -0.062 0.000 0.928 384 K CB -0.602 31.922 32.500 0.040 0.000 0.713 384 K HN 0.155 nan 8.250 nan 0.000 0.442 385 A N 1.654 124.531 122.820 0.095 0.000 1.892 385 A HA -0.195 4.109 4.320 -0.027 0.000 0.218 385 A C 2.116 179.654 177.584 -0.076 0.000 1.188 385 A CA 1.915 54.007 52.037 0.091 0.000 0.631 385 A CB -0.755 18.306 19.000 0.101 0.000 0.822 385 A HN 0.404 nan 8.150 nan 0.000 0.447 386 I N -0.316 120.149 120.570 -0.175 0.000 2.248 386 I HA -0.316 3.838 4.170 -0.027 0.000 0.248 386 I C 2.533 178.457 176.117 -0.322 0.000 1.107 386 I CA 1.332 62.483 61.300 -0.249 0.000 1.373 386 I CB -0.397 37.393 38.000 -0.350 0.000 1.055 386 I HN 0.353 nan 8.210 nan 0.000 0.418 387 Q N 0.868 120.390 119.800 -0.464 0.000 2.170 387 Q HA -0.161 4.163 4.340 -0.027 0.000 0.203 387 Q C 1.389 177.252 176.000 -0.227 0.000 0.976 387 Q CA 1.286 56.826 55.803 -0.437 0.000 0.858 387 Q CB -0.377 28.008 28.738 -0.588 0.000 0.907 387 Q HN 0.640 nan 8.270 nan 0.000 0.433 388 E N -0.439 119.673 120.200 -0.147 0.000 2.419 388 E HA 0.286 4.620 4.350 -0.027 0.000 0.190 388 E C 0.262 176.810 176.600 -0.087 0.000 1.040 388 E CA 0.242 56.596 56.400 -0.078 0.000 0.900 388 E CB 0.334 30.038 29.700 0.007 0.000 1.054 388 E HN 0.386 nan 8.360 nan 0.000 0.462 389 G N 1.214 109.948 108.800 -0.110 0.000 2.142 389 G HA2 -0.248 3.696 3.960 -0.027 0.000 0.225 389 G HA3 -0.248 3.696 3.960 -0.027 0.000 0.225 389 G C 0.191 175.041 174.900 -0.084 0.000 1.015 389 G CA -0.171 44.872 45.100 -0.094 0.000 0.716 389 G HN 0.171 nan 8.290 nan 0.000 0.508 390 V N 1.815 121.678 119.914 -0.086 0.000 2.455 390 V HA 0.354 4.458 4.120 -0.027 0.000 0.273 390 V C -0.765 175.302 176.094 -0.044 0.000 1.045 390 V CA -0.856 61.404 62.300 -0.067 0.000 0.976 390 V CB 1.394 33.179 31.823 -0.063 0.000 0.993 390 V HN 0.231 nan 8.190 nan 0.000 0.475 391 P HA 0.061 nan 4.420 nan 0.000 0.249 391 P C -0.299 176.976 177.300 -0.041 0.000 1.686 391 P CA -0.263 62.820 63.100 -0.029 0.000 0.873 391 P CB 0.002 31.691 31.700 -0.018 0.000 1.828 392 L N 1.182 122.404 121.223 -0.002 0.000 2.385 392 L HA 0.116 4.439 4.340 -0.027 0.000 0.281 392 L C 1.182 178.034 176.870 -0.030 0.000 1.106 392 L CA 0.581 55.432 54.840 0.017 0.000 0.856 392 L CB 0.314 42.474 42.059 0.169 0.000 1.186 392 L HN -0.150 nan 8.230 nan 0.000 0.453 393 K N 3.913 124.022 120.400 -0.484 0.000 2.367 393 K HA 0.443 4.746 4.320 -0.027 0.000 0.194 393 K C 0.498 176.414 176.600 -1.140 0.000 1.027 393 K CA 0.497 56.336 56.287 -0.747 0.000 1.075 393 K CB 0.644 32.541 32.500 -1.005 0.000 0.845 393 K HN 0.786 nan 8.250 nan 0.000 0.529 394 G N 0.280 108.323 108.800 -1.260 0.000 2.356 394 G HA2 0.329 4.272 3.960 -0.027 0.000 0.294 394 G HA3 0.329 4.272 3.960 -0.027 0.000 0.294 394 G C -2.371 172.254 174.900 -0.459 0.000 1.423 394 G CA -0.746 43.575 45.100 -1.299 0.000 0.806 394 G HN 0.021 nan 8.290 nan 0.000 0.527 395 Y N -0.084 119.907 120.300 -0.514 0.000 2.358 395 Y HA 0.698 5.235 4.550 -0.023 0.000 0.324 395 Y C -1.936 173.963 175.900 -0.002 0.000 1.123 395 Y CA -1.407 56.688 58.100 -0.007 0.000 1.067 395 Y CB 1.385 39.935 38.460 0.150 0.000 1.230 395 Y HN 0.494 nan 8.280 nan 0.000 0.429 396 F N 5.411 125.234 119.950 -0.212 0.000 2.482 396 F HA 0.619 5.132 4.527 -0.024 0.000 0.331 396 F C -0.390 175.277 175.800 -0.222 0.000 1.115 396 F CA -1.170 56.779 58.000 -0.086 0.000 0.955 396 F CB 1.672 40.633 39.000 -0.065 0.000 1.136 396 F HN 0.193 nan 8.300 nan 0.000 0.452 397 V N 3.369 123.336 119.914 0.088 0.000 2.546 397 V HA 0.081 4.184 4.120 -0.027 0.000 0.284 397 V C -0.580 175.630 176.094 0.193 0.000 1.050 397 V CA -0.723 61.606 62.300 0.048 0.000 0.981 397 V CB 1.273 32.998 31.823 -0.164 0.000 0.990 397 V HN 0.741 nan 8.190 nan 0.000 0.474 398 W N 5.596 126.963 121.300 0.111 0.000 2.314 398 W HA 0.617 5.260 4.660 -0.028 0.000 0.310 398 W C -0.220 176.442 176.519 0.239 0.000 1.075 398 W CA -0.164 57.277 57.345 0.160 0.000 1.253 398 W CB 1.618 31.199 29.460 0.202 0.000 1.238 398 W HN 0.613 nan 8.180 nan 0.000 0.440 399 S N 4.254 119.848 115.700 -0.178 0.000 2.661 399 S HA 0.296 4.750 4.470 -0.027 0.000 0.285 399 S C 0.401 174.840 174.600 -0.268 0.000 1.138 399 S CA -0.677 57.150 58.200 -0.623 0.000 0.855 399 S CB 1.499 63.848 63.200 -1.418 0.000 1.136 399 S HN 0.538 nan 8.310 nan 0.000 0.484 400 L N 2.677 123.768 121.223 -0.220 0.000 1.990 400 L HA 0.239 4.562 4.340 -0.027 0.000 0.213 400 L C -0.050 176.745 176.870 -0.125 0.000 1.072 400 L CA 2.027 56.801 54.840 -0.111 0.000 0.755 400 L CB -0.485 41.539 42.059 -0.057 0.000 0.889 400 L HN 0.657 nan 8.230 nan 0.000 0.432 401 L N -0.477 120.641 121.223 -0.175 0.000 2.333 401 L HA 0.392 4.716 4.340 -0.027 0.000 0.269 401 L C -0.398 176.393 176.870 -0.132 0.000 1.010 401 L CA -1.234 53.528 54.840 -0.131 0.000 0.818 401 L CB 1.116 43.119 42.059 -0.093 0.000 1.306 401 L HN -0.109 nan 8.230 nan 0.000 0.430 402 D N 1.821 122.161 120.400 -0.100 0.000 2.449 402 D HA 0.188 4.812 4.640 -0.027 0.000 0.236 402 D C -0.472 175.889 176.300 0.102 0.000 1.149 402 D CA 0.611 54.594 54.000 -0.028 0.000 0.878 402 D CB 0.736 41.450 40.800 -0.143 0.000 1.198 402 D HN 0.703 nan 8.370 nan 0.000 0.446 403 N N -0.873 117.942 118.700 0.193 0.000 3.378 403 N HA 0.183 4.907 4.740 -0.027 0.000 0.294 403 N C -1.516 174.041 175.510 0.079 0.000 1.544 403 N CA -0.873 52.298 53.050 0.202 0.000 0.872 403 N CB 0.155 38.640 38.487 -0.002 0.000 1.670 403 N HN 0.212 nan 8.380 nan 0.000 0.551 404 F N 0.977 120.746 119.950 -0.302 0.000 2.462 404 F HA 0.338 4.848 4.527 -0.027 0.000 0.360 404 F C 0.655 176.024 175.800 -0.718 0.000 1.134 404 F CA -0.390 57.132 58.000 -0.797 0.000 1.148 404 F CB 0.522 39.025 39.000 -0.828 0.000 1.147 404 F HN 0.634 nan 8.300 nan 0.000 0.550 405 E N 7.445 127.091 120.200 -0.923 0.000 2.392 405 E HA 0.174 4.508 4.350 -0.027 0.000 0.307 405 E C -0.196 175.955 176.600 -0.749 0.000 1.505 405 E CA -0.107 55.886 56.400 -0.678 0.000 1.716 405 E CB -0.568 29.008 29.700 -0.208 0.000 1.450 405 E HN 0.724 nan 8.360 nan 0.000 0.484 406 W N 0.811 121.464 121.300 -1.078 0.000 2.047 406 W HA -0.471 4.173 4.660 -0.028 0.000 0.283 406 W C 1.785 178.055 176.519 -0.416 0.000 1.201 406 W CA 0.844 57.677 57.345 -0.853 0.000 1.140 406 W CB -1.642 27.558 29.460 -0.432 0.000 0.885 406 W HN 0.318 nan 8.180 nan 0.000 0.538 407 A N 0.067 123.145 122.820 0.430 0.000 2.172 407 A HA -0.126 4.177 4.320 -0.027 0.000 0.216 407 A C 1.622 179.294 177.584 0.147 0.000 1.154 407 A CA 1.904 54.183 52.037 0.403 0.000 0.701 407 A CB -0.543 18.761 19.000 0.506 0.000 0.789 407 A HN 0.476 nan 8.150 nan 0.000 0.465 408 E N -0.695 119.516 120.200 0.018 0.000 2.371 408 E HA 0.195 4.528 4.350 -0.027 0.000 0.194 408 E C 1.524 178.029 176.600 -0.159 0.000 1.012 408 E CA 0.636 57.007 56.400 -0.049 0.000 0.860 408 E CB -0.342 29.330 29.700 -0.048 0.000 0.811 408 E HN 0.637 nan 8.360 nan 0.000 0.502 409 G N 1.213 109.773 108.800 -0.399 0.000 2.566 409 G HA2 -0.353 3.591 3.960 -0.027 0.000 0.280 409 G HA3 -0.353 3.591 3.960 -0.027 0.000 0.280 409 G C 0.360 174.933 174.900 -0.545 0.000 1.225 409 G CA 0.442 45.238 45.100 -0.507 0.000 0.966 409 G HN 0.315 nan 8.290 nan 0.000 0.560 410 Y N 1.665 121.927 120.300 -0.064 0.000 2.490 410 Y HA 0.307 4.840 4.550 -0.028 0.000 0.281 410 Y C 2.858 178.738 175.900 -0.033 0.000 1.174 410 Y CA 1.162 59.198 58.100 -0.107 0.000 1.295 410 Y CB 0.189 38.458 38.460 -0.319 0.000 1.062 410 Y HN 0.608 nan 8.280 nan 0.000 0.522 411 S N -0.753 114.973 115.700 0.044 0.000 2.607 411 S HA 0.039 4.493 4.470 -0.027 0.000 0.224 411 S C 0.409 175.007 174.600 -0.003 0.000 0.969 411 S CA 0.069 58.291 58.200 0.036 0.000 0.927 411 S CB -0.073 63.135 63.200 0.013 0.000 0.772 411 S HN -0.033 nan 8.310 nan 0.000 0.533 412 K N 1.827 122.217 120.400 -0.017 0.000 2.413 412 K HA 0.418 4.722 4.320 -0.027 0.000 0.257 412 K C -1.019 175.587 176.600 0.010 0.000 0.946 412 K CA -0.214 56.039 56.287 -0.056 0.000 0.823 412 K CB 1.776 34.235 32.500 -0.068 0.000 1.109 412 K HN 0.244 nan 8.250 nan 0.000 0.427 413 R N 2.623 123.077 120.500 -0.077 0.000 2.288 413 R HA 0.338 4.662 4.340 -0.027 0.000 0.326 413 R C 0.182 176.417 176.300 -0.107 0.000 0.959 413 R CA -0.273 55.811 56.100 -0.026 0.000 0.834 413 R CB 0.494 30.774 30.300 -0.032 0.000 1.157 413 R HN 0.500 nan 8.270 nan 0.000 0.470 414 F N 0.368 120.291 119.950 -0.044 0.000 2.731 414 F HA 0.210 4.720 4.527 -0.028 0.000 0.298 414 F C 1.738 177.508 175.800 -0.050 0.000 1.106 414 F CA -0.157 57.835 58.000 -0.014 0.000 1.329 414 F CB 0.672 39.761 39.000 0.148 0.000 1.100 414 F HN 0.598 nan 8.300 nan 0.000 0.592 415 G N 0.879 109.715 108.800 0.060 0.000 2.594 415 G HA2 0.258 4.202 3.960 -0.027 0.000 0.243 415 G HA3 0.258 4.202 3.960 -0.027 0.000 0.243 415 G C 0.857 175.768 174.900 0.017 0.000 1.229 415 G CA -0.285 44.804 45.100 -0.018 0.000 0.843 415 G HN 0.419 nan 8.290 nan 0.000 0.578 416 I N -1.773 118.794 120.570 -0.006 0.000 3.956 416 I HA 0.357 4.510 4.170 -0.027 0.000 0.333 416 I C -0.407 175.698 176.117 -0.020 0.000 1.302 416 I CA -0.203 61.105 61.300 0.014 0.000 1.122 416 I CB 0.387 38.399 38.000 0.020 0.000 1.013 416 I HN 0.018 nan 8.210 nan 0.000 0.405 417 V N 1.498 121.394 119.914 -0.030 0.000 2.443 417 V HA 0.289 4.392 4.120 -0.027 0.000 0.293 417 V C -0.765 175.324 176.094 -0.007 0.000 1.021 417 V CA -0.724 61.558 62.300 -0.031 0.000 0.848 417 V CB 1.242 33.031 31.823 -0.057 0.000 0.998 417 V HN 0.250 nan 8.190 nan 0.000 0.424 418 Y N 4.943 125.184 120.300 -0.098 0.000 2.411 418 Y HA 0.481 5.014 4.550 -0.028 0.000 0.333 418 Y C -0.137 175.658 175.900 -0.175 0.000 1.186 418 Y CA 0.152 58.182 58.100 -0.117 0.000 1.381 418 Y CB 1.185 39.586 38.460 -0.099 0.000 1.273 418 Y HN 0.405 nan 8.280 nan 0.000 0.546 419 V N 6.692 126.185 119.914 -0.702 0.000 2.376 419 V HA 0.107 4.211 4.120 -0.027 0.000 0.287 419 V C -0.657 174.894 176.094 -0.905 0.000 1.015 419 V CA -1.039 60.867 62.300 -0.656 0.000 0.834 419 V CB 1.325 32.715 31.823 -0.722 0.000 1.001 419 V HN 0.754 nan 8.190 nan 0.000 0.428 420 D N 3.741 123.975 120.400 -0.277 0.000 2.344 420 D HA 0.101 4.724 4.640 -0.027 0.000 0.253 420 D C 0.380 176.551 176.300 -0.215 0.000 1.255 420 D CA 0.052 53.989 54.000 -0.106 0.000 0.894 420 D CB 0.957 41.813 40.800 0.095 0.000 1.067 420 D HN 0.507 nan 8.370 nan 0.000 0.492 421 Y N 1.696 121.947 120.300 -0.080 0.000 2.373 421 Y HA -0.166 4.368 4.550 -0.026 0.000 0.293 421 Y C 2.691 178.534 175.900 -0.094 0.000 1.129 421 Y CA 0.933 58.954 58.100 -0.132 0.000 1.226 421 Y CB -0.313 38.011 38.460 -0.227 0.000 1.000 421 Y HN 0.454 nan 8.280 nan 0.000 0.549 422 S N -1.153 114.592 115.700 0.075 0.000 2.382 422 S HA -0.163 4.291 4.470 -0.027 0.000 0.228 422 S C 1.814 176.424 174.600 0.018 0.000 1.027 422 S CA 1.621 59.843 58.200 0.037 0.000 0.991 422 S CB -0.958 62.262 63.200 0.033 0.000 0.823 422 S HN 0.528 nan 8.310 nan 0.000 0.469 423 T N -3.442 111.118 114.554 0.009 0.000 2.985 423 T HA 0.263 4.597 4.350 -0.027 0.000 0.254 423 T C 0.286 174.979 174.700 -0.012 0.000 1.021 423 T CA 0.031 62.129 62.100 -0.002 0.000 0.957 423 T CB -0.040 68.825 68.868 -0.005 0.000 1.047 423 T HN 0.162 nan 8.240 nan 0.000 0.511 424 Q N 0.113 119.901 119.800 -0.021 0.000 2.493 424 Q HA -0.126 4.198 4.340 -0.027 0.000 0.278 424 Q C 0.068 176.037 176.000 -0.051 0.000 1.216 424 Q CA 1.317 57.098 55.803 -0.037 0.000 0.875 424 Q CB -2.651 26.082 28.738 -0.007 0.000 1.262 424 Q HN 0.942 nan 8.270 nan 0.000 0.468 425 K N 0.874 121.244 120.400 -0.050 0.000 2.312 425 K HA 0.490 4.794 4.320 -0.027 0.000 0.287 425 K C 0.121 176.705 176.600 -0.027 0.000 1.062 425 K CA -0.322 55.947 56.287 -0.030 0.000 0.934 425 K CB 0.394 32.889 32.500 -0.009 0.000 1.027 425 K HN 0.097 nan 8.250 nan 0.000 0.478 426 R N 1.605 122.087 120.500 -0.030 0.000 2.242 426 R HA 0.359 4.683 4.340 -0.027 0.000 0.334 426 R C -0.427 175.873 176.300 -0.000 0.000 1.071 426 R CA -0.655 55.430 56.100 -0.024 0.000 0.922 426 R CB -0.103 30.173 30.300 -0.041 0.000 1.023 426 R HN 0.714 nan 8.270 nan 0.000 0.458 427 I N 4.170 124.763 120.570 0.039 0.000 2.460 427 I HA 0.162 4.316 4.170 -0.027 0.000 0.277 427 I C -0.277 175.844 176.117 0.008 0.000 1.057 427 I CA -0.941 60.371 61.300 0.019 0.000 1.179 427 I CB 1.260 39.248 38.000 -0.020 0.000 1.329 427 I HN 0.207 nan 8.210 nan 0.000 0.478 428 V N 6.490 126.381 119.914 -0.039 0.000 2.752 428 V HA -0.091 4.013 4.120 -0.027 0.000 0.306 428 V C 0.822 176.830 176.094 -0.144 0.000 1.099 428 V CA 0.322 62.532 62.300 -0.150 0.000 1.240 428 V CB -0.311 31.326 31.823 -0.311 0.000 0.887 428 V HN 0.633 nan 8.190 nan 0.000 0.499 429 K N 3.164 123.479 120.400 -0.142 0.000 2.132 429 K HA 0.308 4.612 4.320 -0.027 0.000 0.241 429 K C 0.518 177.118 176.600 0.000 0.000 1.000 429 K CA -0.888 55.382 56.287 -0.030 0.000 0.911 429 K CB 0.741 33.259 32.500 0.030 0.000 1.093 429 K HN 0.495 nan 8.250 nan 0.000 0.460 430 D N 0.800 121.299 120.400 0.165 0.000 2.097 430 D HA -0.160 4.464 4.640 -0.027 0.000 0.195 430 D C 1.942 178.418 176.300 0.294 0.000 0.989 430 D CA 1.841 56.033 54.000 0.320 0.000 0.827 430 D CB -0.392 40.564 40.800 0.260 0.000 0.966 430 D HN 0.589 nan 8.370 nan 0.000 0.456 431 S N 0.219 116.038 115.700 0.199 0.000 2.392 431 S HA -0.205 4.249 4.470 -0.027 0.000 0.232 431 S C 2.264 177.073 174.600 0.348 0.000 1.041 431 S CA 1.683 60.046 58.200 0.272 0.000 1.026 431 S CB -1.244 62.062 63.200 0.175 0.000 0.845 431 S HN 0.295 nan 8.310 nan 0.000 0.465 432 G N 0.848 109.724 108.800 0.126 0.000 2.514 432 G HA2 -0.188 3.756 3.960 -0.027 0.000 0.217 432 G HA3 -0.188 3.756 3.960 -0.027 0.000 0.217 432 G C 1.213 176.129 174.900 0.027 0.000 1.198 432 G CA 1.147 46.244 45.100 -0.004 0.000 0.780 432 G HN 0.650 nan 8.290 nan 0.000 0.565 433 Y N -1.071 119.338 120.300 0.181 0.000 2.200 433 Y HA -0.017 4.515 4.550 -0.029 0.000 0.290 433 Y C 2.494 178.478 175.900 0.140 0.000 1.137 433 Y CA 0.765 58.940 58.100 0.125 0.000 1.163 433 Y CB -0.786 37.736 38.460 0.102 0.000 0.988 433 Y HN 0.398 nan 8.280 nan 0.000 0.518 434 W N -0.214 121.208 121.300 0.203 0.000 2.338 434 W HA -0.340 4.304 4.660 -0.028 0.000 0.304 434 W C 2.309 178.879 176.519 0.086 0.000 1.212 434 W CA 1.978 59.397 57.345 0.124 0.000 1.264 434 W CB -0.888 28.651 29.460 0.132 0.000 1.142 434 W HN 0.188 nan 8.180 nan 0.000 0.512 435 Y N 1.662 122.011 120.300 0.082 0.000 2.242 435 Y HA -0.195 4.341 4.550 -0.023 0.000 0.291 435 Y C 2.861 178.567 175.900 -0.324 0.000 1.137 435 Y CA 2.326 60.307 58.100 -0.197 0.000 1.181 435 Y CB -0.903 37.636 38.460 0.132 0.000 0.989 435 Y HN 0.055 nan 8.280 nan 0.000 0.527 436 S N -0.416 115.172 115.700 -0.186 0.000 2.447 436 S HA -0.159 4.294 4.470 -0.027 0.000 0.233 436 S C 1.941 176.337 174.600 -0.340 0.000 1.006 436 S CA 1.055 59.106 58.200 -0.248 0.000 0.957 436 S CB -1.642 61.522 63.200 -0.059 0.000 0.773 436 S HN 0.647 nan 8.310 nan 0.000 0.507 437 N N 2.107 120.585 118.700 -0.369 0.000 2.062 437 N HA -0.037 4.687 4.740 -0.027 0.000 0.191 437 N C 2.021 177.174 175.510 -0.596 0.000 1.042 437 N CA 1.771 54.575 53.050 -0.410 0.000 0.845 437 N CB -1.355 nan 38.487 nan 0.000 1.024 437 N HN 0.350 nan 8.380 nan 0.000 0.424 438 V N 0.852 120.224 119.914 -0.902 0.000 2.250 438 V HA -0.254 3.850 4.120 -0.027 0.000 0.250 438 V C 2.627 177.982 176.094 -1.232 0.000 1.060 438 V CA 1.965 63.596 62.300 -1.114 0.000 1.030 438 V CB -0.778 30.181 31.823 -1.440 0.000 0.643 438 V HN 0.528 nan 8.190 nan 0.000 0.445 439 V N 0.226 119.385 119.914 -1.258 0.000 2.332 439 V HA -0.298 3.806 4.120 -0.027 0.000 0.248 439 V C 2.940 178.730 176.094 -0.506 0.000 1.055 439 V CA 2.748 64.445 62.300 -1.006 0.000 1.038 439 V CB -1.305 30.135 31.823 -0.638 0.000 0.651 439 V HN 0.715 nan 8.190 nan 0.000 0.450 440 K N 0.346 120.503 120.400 -0.404 0.000 2.057 440 K HA -0.196 4.108 4.320 -0.027 0.000 0.206 440 K C 1.662 178.145 176.600 -0.196 0.000 1.050 440 K CA 1.955 58.102 56.287 -0.232 0.000 0.935 440 K CB -1.191 31.191 32.500 -0.196 0.000 0.715 440 K HN 0.761 nan 8.250 nan 0.000 0.439 441 N N 0.246 118.785 118.700 -0.267 0.000 2.467 441 N HA -0.082 4.641 4.740 -0.027 0.000 0.184 441 N C 0.112 175.561 175.510 -0.101 0.000 1.106 441 N CA 0.232 53.173 53.050 -0.182 0.000 0.892 441 N CB 0.145 38.503 38.487 -0.216 0.000 0.969 441 N HN 0.452 nan 8.380 nan 0.000 0.454 442 N N 0.692 119.324 118.700 -0.113 0.000 2.716 442 N HA -0.163 4.561 4.740 -0.027 0.000 0.250 442 N C -0.421 175.255 175.510 0.277 0.000 1.033 442 N CA 1.158 54.319 53.050 0.185 0.000 0.727 442 N CB -1.225 37.420 38.487 0.263 0.000 0.950 442 N HN 0.556 nan 8.380 nan 0.000 0.541 443 G N -1.881 106.925 108.800 0.010 0.000 2.359 443 G HA2 0.294 4.237 3.960 -0.027 0.000 0.293 443 G HA3 0.294 4.237 3.960 -0.027 0.000 0.293 443 G C -1.722 173.095 174.900 -0.138 0.000 1.300 443 G CA -0.722 44.486 45.100 0.179 0.000 0.888 443 G HN 0.222 nan 8.290 nan 0.000 0.541 444 L N 1.517 122.696 121.223 -0.074 0.000 2.313 444 L HA 0.641 4.964 4.340 -0.027 0.000 0.282 444 L C 0.792 177.578 176.870 -0.139 0.000 1.092 444 L CA 0.294 55.052 54.840 -0.136 0.000 0.831 444 L CB -0.057 41.968 42.059 -0.056 0.000 1.159 444 L HN 0.934 nan 8.230 nan 0.000 0.442 445 E N 0.000 120.116 120.200 -0.140 0.000 2.725 445 E HA 0.000 4.334 4.350 -0.027 0.000 0.291 445 E CA 0.000 56.337 56.400 -0.105 0.000 0.976 445 E CB 0.000 29.659 29.700 -0.069 0.000 0.812 445 E HN 0.000 nan 8.360 nan 0.000 0.440